smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features Cn1cc(CN2CCC[C@@]2(CO)Cc2ccccc2)cc1C#N 365347743 UGNBGPVLMRNPTQ-IBGZPJMESA-N 309.413 2.466 30 50 DEEA C=C[C@H]1CCN(C(=O)c2cc(OC)ccc2OCCCN)C1 426397340 DGJLZXRHMAXRHW-ZDUSSCGKSA-N 304.390 2.071 30 50 DEEA CCN(CC)CC#CCN1C[C@](C)(CCC#N)C(=O)C[C@H]1C 248097089 YHKZBZYJJPBKQT-AEFFLSMTSA-N 303.450 2.305 30 50 DEEA CN(Cc1ccccc1)C(=O)N1CCC[C@H](C#CC(=O)O)C1 585136576 LHTYWQKQRLVRRW-OAHLLOKOSA-N 300.358 2.038 30 50 DEEA N#C[C@@H]1CNC[C@@H]1Nc1nc(-c2ccccn2)nc2sccc12 1875308161 SFSNULQSQXFGJO-MFKMUULPSA-N 322.397 2.277 30 50 DEEA C[C@H](N[C@@H]1CCCC[C@@H]1NS(C)(=O)=O)c1ccc(C#N)cc1 170616793 VMXVKEUVFFFOEW-MAZHCROVSA-N 321.446 2.069 30 50 DEEA C=C(C)CN(CC)[C@@H]1CCc2c(c(C(=O)NC)nn2CC)C1 14751128 HVSHEUZULUHERB-CYBMUJFWSA-N 304.438 2.018 30 50 DEEA COc1ccc(OC)c(NN=C2C(=O)CC(C)(C)CC2=O)c1 444789 SZLBNMBBSIBXFH-UHFFFAOYSA-N 304.346 2.430 30 50 DEEA C#CCCC1(CCNC(=O)[C@@H](C)OCc2ccncc2)N=N1 2325891727 YMIBWSAFHRMEBP-CYBMUJFWSA-N 300.362 2.069 30 50 DEEA Cc1ccnc(C[C@@H](C)N(C)C(=O)C2=CC(=O)CC(C)(C)O2)c1 55167565 OVZIKWIHRIRCHJ-CYBMUJFWSA-N 316.401 2.431 30 50 DEEA C=CCO/N=C(\CCC)C1=C(N)CC(C)(C)[C@@H](C(=O)OC)C1=O 100319338 HGFFATBWODNCBG-ONDHQXCVSA-N 322.405 2.346 30 50 DEEA C=CCn1nnc(NC(=O)COc2c(C)cc(C)cc2Cl)n1 10149033 OYROQGWWHBPAOE-UHFFFAOYSA-N 321.768 2.147 30 50 DEEA CNC(=O)[C@H](C#N)C(=O)[C@H]1C[C@H]1c1cccc(Br)c1 247956749 OVJICRWKZZKSTK-SDDRHHMPSA-N 321.174 2.007 30 50 DEEA C#CCN(Cc1ccc(Cl)cc1C)[C@H]1CCS(=O)(=O)C1 136168640 GZIWSWRGCGLRHG-HNNXBMFYSA-N 311.834 2.271 30 50 DEEA CCC#CCN1CCC[C@H](CNC(=O)c2oc(C)nc2C)C1 822523055 OFOLDGRKSQXXNS-OAHLLOKOSA-N 303.406 2.147 30 50 DEEA N#Cc1cccc(C(=O)N2CC(Oc3ccc([N+](=O)[O-])cc3)C2)c1 188470508 ZEFUMZFBFDMKPW-UHFFFAOYSA-N 323.308 2.370 30 50 DEEA CN1Cc2ccc(NC(=O)C(=O)Nc3ccc(C#N)cc3)cc2C1 189415877 TUXHBWCUZMOBQL-UHFFFAOYSA-N 320.352 2.081 30 50 DEEA COC[C@H](CCO)Nc1ccc(C#N)c(Br)c1F 228296303 JBWBMELORUWPCN-VIFPVBQESA-N 317.158 2.269 30 50 DEEA CCn1cc([C@H]2OCC[C@@H]2/C(O)=N/Cc2cnn(C)c2C)cn1 328637325 VWQMAPGEWDPDHU-LSDHHAIUSA-N 317.393 2.179 30 50 DEEA CN(C[C@@H]1CCCN(C)[C@H]1c1cncn1C)c1ccncc1C#N 585790413 OOKPEKUVECIFMG-KBXCAEBGSA-N 324.432 2.206 30 50 DEEA OCC#CCSc1nnc(-c2ccncc2)n1-c1ccccc1 8715420 YVQZDRSQYXRJDL-UHFFFAOYSA-N 322.393 2.417 30 50 DEEA C[C@H](Oc1cccc(C#N)c1)C(=O)N1CCO[C@H]2CCC[C@H]21 230260805 SHQODDRPWPRZKF-MAZHCROVSA-N 300.358 2.105 30 50 DEEA Cc1cc(O)c(C(=O)/C=C/c2ccc(O)c([N+](=O)[O-])c2)c(=O)o1 4023357 QYYBACCETRXSEX-HWKANZROSA-N 317.253 2.164 30 50 DEEA biogenic COC(=O)Cc1c(Cl)cccc1B1OC(C)(C)C(C)(C)O1 380966757 ZCXFNMGBXQNUAJ-UHFFFAOYSA-N 310.586 2.355 30 50 DEEA C[C@@H]1O[C@@]2(C)OC3=NC(=N)[C@@](C#N)([C@H]2c2ccccc2)[C@]31C#N 245329160 XXHPFEGWEZWQNI-UWIRNFLKSA-N 306.325 2.345 30 50 DEEA CO[C@@H]1C[C@@H](c2ncc[nH]2)N(C(=O)CCc2ccc(C#N)cc2)C1 591682609 LBYRQQJHIIMXCP-CVEARBPZSA-N 324.384 2.203 30 50 DEEA Cc1ccc2nc3c(cc(C#N)c(=N)n3C3CCCC3)c(=O)n2c1 100662473 FCKDQBDSRQLCEX-UHFFFAOYSA-N 319.368 2.424 30 50 DEEA CC(O)=Nc1ccn([C@H]2CCN(C(=O)CC[C@H]3CCCO3)C2)n1 328612938 QDOYJHKEBOSPDM-UONOGXRCSA-N 320.393 2.224 30 50 DEEA CO[C@H](C)/C(N)=N/O[C@H](C)C(=O)N1c2ccccc2CC[C@H]1C 134220804 OZVOCUFSRLBPKN-JHJVBQTASA-N 319.405 2.067 30 50 DEEA N#Cc1nccnc1N1CCC[C@H](c2ncc(C(F)(F)F)[nH]2)C1 225519545 XWZYQMGNQQVBQG-VIFPVBQESA-N 322.294 2.474 30 50 DEEA CC1(C)C[C@H](O)CCN(c2ccc([N+](=O)[O-])c(N)c2C#N)C1 585133128 VIUDIDLPBJREEF-SNVBAGLBSA-N 304.350 2.036 30 50 DEEA C[C@@H]1C[C@@H](C)CN(C2=NC(=O)[C@@H](C#N)C3(CCCCC3)N2)C1 14163039 ZIHPNPDQCDULFX-MGPQQGTHSA-N 302.422 2.293 30 50 DEEA Cc1nn(C)c(C)c1NC(O)=Nc1cnn(CC(F)(F)F)c1 330831237 RAEBQIAJHNTBCM-UHFFFAOYSA-N 316.287 2.453 30 50 DEEA CCOC(=O)C1(CNc2cc[nH]c(=N)c2C#N)CC2(CCC2)C1 2325861234 KAAYDPSMZYGTFG-UHFFFAOYSA-N 314.389 2.291 30 50 DEEA C=C(C)CN(Cc1ccccc1)C(=O)[C@@H](C)N1CCN(C)CC1 279992689 LXIZJNRJUFUIIA-QGZVFWFLSA-N 315.461 2.227 30 50 DEEA C=C(Br)CN1CC[C@H]2[C@@H](CCC(=O)N2C2CC2)C1 241447075 NQZNDMZPKQGOGP-AAEUAGOBSA-N 313.239 2.370 30 50 DEEA C[C@]1(O)CCOC[C@@H]1[C@H]1CCCN1Cc1ccccc1C#N 284581281 IJYQXULLNUOCRF-KURKYZTESA-N 300.402 2.310 30 50 DEEA Cc1ccc([C@@]2(C)CC(=O)N(C[C@@H](C#N)CCC#N)C2=O)cc1 270448973 UDUYAVYBEDUFOI-RDTXWAMCSA-N 309.369 2.455 30 50 DEEA CC[C@@H](CC#N)NC(=O)[C@H](NC(=O)OC(C)(C)C)C1CCC1 408521840 PNPFWEHTXMZJQU-QWHCGFSZSA-N 309.410 2.488 30 50 DEEA CCOc1ccc(/C=N/c2ccc(S(N)(=O)=O)cc2)cc1 61338 DPTCTROVJZKUSN-GZTJUZNOSA-N 304.371 2.483 30 50 DEEA C#CCN1C(=O)S/C(=C\c2cc3c(cc2OC)OCO3)C1=O 15011127 MCUCGBQBCMJMHN-MLPAPPSSSA-N 317.322 2.093 30 50 DEEA C#CCCC1(CCNC(=O)[C@@H]2C[C@H](c3ccccc3)CN2)N=N1 2325900851 LQKQVYYTKMDUTE-HOTGVXAUSA-N 310.401 2.214 30 50 DEEA C=CC[C@@]1(CO)CCCN(C(=O)CCCn2nc(C)cc2C)C1 91381657 DXSIRNMRWZDGLE-GOSISDBHSA-N 319.449 2.457 30 50 DEEA C#CCCC1(CCC(=O)N2C[C@H]3C[C@@H]2[C@@H]2OC(C)(C)O[C@@H]23)N=N1 2325892756 APWBJBAOHBGCDT-GBOPCIDUSA-N 317.389 2.093 30 50 DEEA C=CCN(C)C[C@@]1(O)CCCN(CCCc2ccccc2)C1=O 67643211 VKWYABVLOKCKCB-IBGZPJMESA-N 316.445 2.091 30 50 DEEA C=CCN1CCN(C(=O)[C@@H](C)Oc2cccc(Cl)c2)CC1 20311796 LQEMWELMZYYXIJ-CYBMUJFWSA-N 308.809 2.438 30 50 DEEA C=CCN1CCN(C(=O)[C@H](C)Oc2cccc(C)c2C)CC1 20417927 FUMQRFHZPRKEKO-INIZCTEOSA-N 302.418 2.401 30 50 DEEA C=CCNC(=O)[C@@H]1CC(c2cccc(Br)c2)=NO1 4504872 GGFXHVFOPUNABG-LBPRGKRZSA-N 309.163 2.244 30 50 DEEA N#Cc1cnc2ccccc2c1N1CCN(C(=O)C2CC2)CC1 195310017 ZKNJWSPJATYBGH-UHFFFAOYSA-N 306.369 2.165 30 50 DEEA C=CCN(C(=O)CCn1c(C)cc(C)nc1=O)C1CCCC1 55072213 DQCDFECFEFOWSX-UHFFFAOYSA-N 303.406 2.207 30 50 DEEA C=CCc1ccc(OCCN2CCN(CC)CC2)c(OC)c1 20389932 LZKBAOVLJNNHFQ-UHFFFAOYSA-N 304.434 2.440 30 50 DEEA Cc1noc([C@@H]2CN(c3ccc(Cl)cc3C#N)CCN2C)n1 284609627 RRCQUSJMRFEMDC-AWEZNQCLSA-N 317.780 2.396 30 50 DEEA C=CC[C@@]1(C(=O)O)CCCN(C(=O)Cc2csc(C)n2)C1 91643446 NZKUHEDTZSSVNP-OAHLLOKOSA-N 308.403 2.264 30 50 DEEA COc1cccc(NC(=O)[C@H](C#N)C(=O)CCc2ccncc2)c1 759205527 JQCDECIAPOHTNW-MRXNPFEDSA-N 323.352 2.370 30 50 DEEA C=CCN(CC=C)C(=O)C1CCN(C(=O)c2ccco2)CC1 8246406 PUSZASKYMSRKPH-UHFFFAOYSA-N 302.374 2.332 30 50 DEEA N#Cc1cc2c(=O)n(CCOc3ccccc3)ccc2nc1O 67642165 DVRJXKHYHLXPTH-UHFFFAOYSA-N 307.309 2.053 30 50 DEEA Cc1nc2c(s1)CCC[C@H]2C/N=C(/O)C[C@@H]1N=C(O)N=C1O 328644767 ZHRHMLGWVRXRAY-IUCAKERBSA-N 322.390 2.471 30 50 DEEA Cc1ccc(CC/N=C(/O)[C@H]2CCO[C@@H]2c2cnn(C)c2)cn1 328625206 KLIWFDVNOPYJLL-JKSUJKDBSA-N 314.389 2.400 30 50 DEEA C[C@@H](CC#N)N(C)C(=O)c1ccc(-c2nnc(S)o2)cc1 123979201 YUANWXVLOLWOCF-VIFPVBQESA-N 302.359 2.399 30 50 DEEA C=CC[C@@]1(CO)CCCN(S(=O)(=O)c2ccccc2F)C1 91325344 WAJFCLBIDJCLER-OAHLLOKOSA-N 313.394 2.165 30 50 DEEA Cc1[nH]c(CN2CCC[C@H](C(=O)N3CCCC3)C2)cc1C#N 584884506 YOUGGUZTKQEYME-AWEZNQCLSA-N 300.406 2.029 30 50 DEEA CN(C[C@@H]1CCn2ccnc2C1)/C(O)=N/C[C@@H]1CCCS1 328632438 RVKJCHORBAVOQM-OLZOCXBDSA-N 308.451 2.187 30 50 DEEA C#CCCC1(CCC(=O)N2C[C@@H](C)O[C@]3(CCCOC3)C2)N=N1 952880250 DXVKZTJKKNJRLS-GDBMZVCRSA-N 319.405 2.139 30 50 DEEA N#CCc1cccc(Cn2c(Cc3ccc(F)cc3)noc2=O)n1 1875318251 LMFPTAJPCRRGKW-UHFFFAOYSA-N 324.315 2.076 30 50 DEEA Cc1ncn(-c2ccc(NC(=O)C3(C#N)CCNCC3)cc2)c1C 2325799767 WPOTYQBLOVLEMX-UHFFFAOYSA-N 323.400 2.321 30 50 DEEA C=CCNc1nc([C@]2(C)C[C@@]3(C[C@H](C)OC3=O)C(=O)O2)cs1 4141970 IXSBSEMYWIQIBO-ULKVUYOBSA-N 322.386 2.225 30 50 DEEA CCc1n[nH]c(S[C@H](C)C(=O)Nc2ccccc2C#N)n1 6703424 WQXLHGYKQQZMIP-SECBINFHSA-N 301.375 2.358 30 50 DEEA C=CCNC(=O)NCC1=CCCN(Cc2ccccc2C#N)C1 65459965 ZQEMHDRDTVUERF-UHFFFAOYSA-N 310.401 2.176 30 50 DEEA N#Cc1c(CN2CCC[C@@H](c3nc[nH]n3)C2)cn2ccccc12 374541341 MBRUHONKQPVWDE-CYBMUJFWSA-N 306.373 2.309 30 50 DEEA C=CCN1C[C@@H](C)N(C(=O)c2cnn3cc(C)ccc23)C[C@H]1C 1772704957 JKNMZYISBMVHHP-HUUCEWRRSA-N 312.417 2.364 30 50 DEEA C=CC(=O)N(CC)CC(=O)N1CC=C(c2ccc(C#N)cc2)CC1 901281879 NNTYLUYIBBDXES-UHFFFAOYSA-N 323.396 2.208 30 50 DEEA CC(C)Oc1ccc(C(=O)O)cc1C(=O)/C=C/c1cn(C)nn1 585135999 LQGAMJYPNATMSZ-AATRIKPKSA-N 315.329 2.197 30 50 DEEA Cc1nc(N(C)CC[C@@H]2CCCCO2)c(C#N)cc1C(=O)O 1529120171 VTOAUNVRMRUNHI-ZDUSSCGKSA-N 303.362 2.355 30 50 DEEA C=C(C)CN(C)C[C@@]1(O)CCCN(Cc2ccc(F)cc2)C1=O 12210206 ZSMMQNDDJHZUHO-SFHVURJKSA-N 320.408 2.187 30 50 DEEA CN(C)C(=O)C[C@]1(O)CCCN(c2cccc(Cl)c2C#N)C1 591618430 QLZXCERIEKGYRH-MRXNPFEDSA-N 321.808 2.021 30 50 DEEA C#CCCC1(CC(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C)N=N1 2325900301 SUHWVDVIJULVLC-ZDUSSCGKSA-N 307.394 2.435 30 50 DEEA Cc1nc(CN/C(O)=N/C[C@@H]2CCCc3sc(C)nc32)no1 328629334 ORNGPPVAGNQNAV-JTQLQIEISA-N 321.406 2.267 30 50 DEEA Cc1cc(NS(=O)(=O)c2ccc(C#N)o2)c(C(=O)O)cc1C 340988140 FZXVDUTUQWJXRL-UHFFFAOYSA-N 320.326 2.267 30 50 DEEA Cc1ccc(N/C(N)=N\c2nc(=O)c3c([nH]2)CCC3)cc1Cl 18181824 RNACUBIILMBQIM-UHFFFAOYSA-N 317.780 2.279 30 50 DEEA CC1(C)OB(c2cc(Cl)cc(S(C)(=O)=O)c2)OC1(C)C 169936582 AUETUVRRZNVIMV-UHFFFAOYSA-N 316.615 2.043 30 50 DEEA C=CCN(C)C(=O)N[C@H](c1ccc(F)cc1)c1cnn(C)c1 253429340 CPSAFUFTIPDMHU-OAHLLOKOSA-N 302.353 2.476 30 50 DEEA CN1C(=O)/C(=C(/N)c2ccccc2)C(=O)C=C1c1ccccc1 100152277 INTGZJXXSSEIDV-ISLYRVAYSA-N 304.349 2.439 30 50 DEEA O=C1N/C(=C\c2ccc(O)cc2)C(=O)/C1=C/NCc1ccccc1 100509318 IFYIWVMHXFDFGF-OAQJMXGDSA-N 320.348 2.106 30 50 DEEA C[C@@H](/C(O)=N/[C@H]1CCO[C@@H]1c1nccn1C)N1CCCCCC1 328615824 BBCGSRUDSQJANB-KKUMJFAQSA-N 320.437 2.471 30 50 DEEA C=CCn1cc(CNC(=O)N2[C@H]3CCCC[C@H]3C[C@H]2C)nn1 333447734 XWKNIRWDPWQEFY-IPYPFGDCSA-N 303.410 2.327 30 50 DEEA N#Cc1ccc(C(=O)N[C@H](c2ccccc2)[C@H]2C[C@H](O)C2)cn1 244796049 RRXUSFHBAGCWFT-DJIMGWMZSA-N 307.353 2.195 30 50 DEEA Cc1c(Cl)cnc(N2CCC[C@@H]2[C@H]2COCC[C@H]2O)c1C#N 408172636 YWEZPADTZOIVAC-BPLDGKMQSA-N 321.808 2.281 30 50 DEEA C#CCN(Cc1ncc(-c2ccccc2)o1)S(=O)(=O)CC 194662834 YLKNXYUNPVGGEP-UHFFFAOYSA-N 304.371 2.127 30 50 DEEA NC1=C(c2nc3ccccc3s2)C(=O)CN1Cc1ccccn1 5009238 DVHWLLPGDHRIFE-UHFFFAOYSA-N 322.393 2.404 30 50 DEEA CC(C)OC[C@@H]1CN(Cc2cc(C#N)c(F)cc2F)CCO1 952992615 ARTWUAHYQGFDMD-AWEZNQCLSA-N 310.344 2.462 30 50 DEEA C[C@@H]1O[C@H](C)Cc2c(C(=O)N(CCC#N)CC3CC3)n[nH]c21 1875393522 IELQUTKOFCUVRJ-MNOVXSKESA-N 302.378 2.198 30 50 DEEA C#CCN(C)[S@@](C)(=O)=NC(=O)[C@@H](C)c1ccc(CC)cc1 1776005982 KSZUUOJWOJNBTH-ZSEKCTLFSA-N 306.431 2.457 30 50 DEEA N#Cc1ccc(S(=O)(=O)N2CCCCCO2)cc1Cl 408286825 NJNDHFNLJKKLTG-UHFFFAOYSA-N 300.767 2.318 30 50 DEEA C#CCCC1(CCNC(=O)c2cc3occ(C(=O)O)c3[nH]2)N=N1 2325901053 RTYPWFIQOHDQCH-UHFFFAOYSA-N 314.301 2.155 30 50 DEEA Cc1ccc(S(=O)(=O)O[C@H]2CCCC[C@@H]2O[N+](=O)[O-])cc1 3086352 JCTMIUYRHYCHTH-STQMWFEESA-N 315.347 2.220 30 50 DEEA CC(N[C@H](CO)Cc1ccccc1)=C1C(=O)CC(C)(C)CC1=O 100230058 UURJFWXKCLQEPI-HNNXBMFYSA-N 315.413 2.412 30 50 DEEA N#Cc1ccnc(NCc2nnc3n2C[C@H](C(F)(F)F)CC3)c1 376394067 HDMQBHRSGFIXAA-SNVBAGLBSA-N 322.294 2.282 30 50 DEEA C=CC[C@]1(CO)CCCN(Cc2ccc(CC(=O)O)cc2)C1 91643433 NGNMLNQKYABRNU-SFHVURJKSA-N 303.402 2.464 30 50 DEEA C=CCN1CCN(C(=O)c2ccc(Br)s2)CC1 20160977 ZJQWZZHGGTULFG-UHFFFAOYSA-N 315.236 2.454 30 50 DEEA COC(=O)c1ccc(/C=N/N2CCN(c3ccccn3)CC2)cc1 5794201 WJLAPVZJBPPEEN-XSFVSMFZSA-N 324.384 2.024 30 50 DEEA N#Cc1ccc(C(F)(F)F)nc1N1CCC[C@H](c2nnc[nH]2)C1 241132933 JNHHVZXUPALVLU-JTQLQIEISA-N 322.294 2.474 30 50 DEEA N#C[C@H]1CN(C(=O)Cc2ccccc2)CCN1Cc1ccccc1 172154051 VHJQHLNZDBWRMC-IBGZPJMESA-N 319.408 2.466 30 50 DEEA CNC(=O)Cc1nc(CCC=C(C)C)n(-c2ccc(C#N)cc2)n1 2100540482 JOGLIKHENSYISG-UHFFFAOYSA-N 323.400 2.326 30 50 DEEA COc1ccc([C@@H]2CC(=O)NC3=C2C(=O)CCC3)cc1OC 4912471 LKKHPOWCYCEFEF-NSHDSACASA-N 301.342 2.314 30 50 DEEA CCCCNC(=O)c1c(O)c2ccccc2n(CCC#N)c1=O 170624744 ZHCHFIFAKWCCSM-UHFFFAOYSA-N 313.357 2.151 30 50 DEEA O=C(CO/N=C1\CCCc2nonc21)Nc1ccccc1Cl 104223 AYBHIRUBOFPJNO-GZTJUZNOSA-N 320.736 2.419 30 50 DEEA NC(=S)N/N=C\c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1 32609506 NMZWXFUXLIVTKB-YBEGLDIGSA-N 321.406 2.142 30 50 DEEA CO[C@@H]1CN([C@H](C)C(=O)NC2(C#N)CCCCC2)CC[C@H]1C 252039950 ZHXQHWRHHVLJIY-RBSFLKMASA-N 307.438 2.074 30 50 DEEA CC(C)S(=O)(=O)c1ccc(C(=O)N[C@H]2CCC[C@H]2C#N)cc1 331085032 CFBWWXRLXWLZKG-ZFWWWQNUSA-N 320.414 2.291 30 50 DEEA C=CCn1c(SC[C@H]2CCOC2)nnc1C1CCNCC1 426387893 PMFJLXSHOGBLGK-LBPRGKRZSA-N 308.451 2.060 30 50 DEEA CN(C)CCn1ccnc1[C@@H]1CCCN(c2cccc(C#N)n2)C1 95387178 ZSEYCHXQBIXCAY-OAHLLOKOSA-N 324.432 2.095 30 50 DEEA N#Cc1ccc(N2CCN(Cc3cc(C#N)cs3)CC2)nc1 179988659 ZBQRTKDZILDOPV-UHFFFAOYSA-N 309.398 2.209 30 50 DEEA N#Cc1ccc(CN2CCO[C@@H](CO)[C@@H]2c2ccccc2)cc1 1875251088 LRAYQYYABJXRQF-OALUTQOASA-N 308.381 2.493 30 50 DEEA CO[C@@H]1C[C@H](c2ncc[nH]2)N(C(=O)c2cccc(CC#N)c2)C1 888077581 JYADREHQTSTXKV-HUUCEWRRSA-N 310.357 2.078 30 50 DEEA C#C[C@]1(O)CCC[C@@H](NC(=O)Nc2cnc(F)c(Cl)c2)C1 2325781846 UQDVZWLFLMVUPD-OTYXRUKQSA-N 311.744 2.303 30 50 DEEA COc1ccc(OS(=O)(=O)c2cnc(C)c(C#N)c2)cc1 241121709 JDIXOJYEXUUZAJ-UHFFFAOYSA-N 304.327 2.038 30 50 DEEA N#Cc1ccnc(N2CCCn3nc([C@H](O)C4CC4)cc3C2)c1 219672075 PJWBJTSKLSBPEP-QGZVFWFLSA-N 309.373 2.003 30 50 DEEA CC(C)NC(=O)c1ccc(NC(=O)c2cc(C#N)cn2C)cc1 81033932 FQGYHCJZMVZYRZ-UHFFFAOYSA-N 310.357 2.287 30 50 DEEA Cc1cc(C(N)=O)ccc1NC(=O)N1CCC(C)(C#N)CC1 426658397 NOOQMXNWZPKJSF-UHFFFAOYSA-N 300.362 2.252 30 50 DEEA N#Cc1cc2n(n1)CCCN(C(=O)c1ccc3c(c1)CCCO3)C2 584891309 MRLGWSWJVGGWCH-UHFFFAOYSA-N 322.368 2.126 30 50 DEEA C=C(C)CS(=O)(=O)NC1CCN([C@@H](C)c2ccncc2)CC1 189754865 FVOVROIIEUGDEH-AWEZNQCLSA-N 323.462 2.103 30 50 DEEA COc1ncc(CN2CCO[C@@H](c3cccc(C#N)c3)C2)c(C)n1 376748687 CBRGHRCCALIEQS-QGZVFWFLSA-N 324.384 2.239 30 50 DEEA CN(C[C@@]1(O)CCN(Cc2ccccc2)C1)c1ccc(C#N)cn1 302493545 ZWGKPDUVGQULLH-IBGZPJMESA-N 322.412 2.026 30 50 DEEA CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)Cn1nc(C#N)ccc1=O 2325794422 AXFYLYTXJCHVNW-YUELXQCFSA-N 317.389 2.119 30 50 DEEA CC(O)=Nc1ccn([C@@H]2CCN(C(=O)c3ncccc3C)C2)n1 328612362 OMOIMNWHUALFJT-CYBMUJFWSA-N 313.361 2.282 30 50 DEEA CN(C[C@H]1CCn2ccnc2C1)C(=O)C1(C#N)CCCCC1 328620331 GXPCUXUVRZGJNH-AWEZNQCLSA-N 300.406 2.378 30 50 DEEA N#CC1(c2ccccc2)CCN(C(=O)NCCCCO)CC1 426489398 SHDSDNKDHFKXPL-UHFFFAOYSA-N 301.390 2.026 30 50 DEEA C=CCN(C)C(=O)CCC(=O)c1ccc2c(c1)CCC(=O)N2 275287660 FWWFCQHQVQLSRV-UHFFFAOYSA-N 300.358 2.179 30 50 DEEA C#CCCC1(CCC(=O)N2CCC(c3nc(C)no3)CC2)N=N1 952881613 QJCRZAAWUPHRNV-UHFFFAOYSA-N 315.377 2.440 30 50 DEEA CC(C)CN1CCN(CC#Cc2ccccc2)C[C@H]1CCO 104469939 OHWKCBKWYJNOHB-LJQANCHMSA-N 300.446 2.063 30 50 DEEA CCN1CCN(CC#CCOc2ccc(C)cc2OC)CC1 23116720 ZIMHDIZNWAUSPU-UHFFFAOYSA-N 302.418 2.023 30 50 DEEA CC[C@H](CC#N)NC(=O)[C@H](CCCC#N)NC(=O)OC(C)(C)C 497189248 FLSGLSQCGNNBTI-OLZOCXBDSA-N 322.409 2.382 30 50 DEEA CC(C)n1cnnc1CN1CCN(c2ccc(C#N)cc2)CC1 244735017 NRPHHRFGZAEHDF-UHFFFAOYSA-N 310.405 2.053 30 50 DEEA COc1ccc(N2CCN(c3nccnc3C#N)[C@@H](C)C2)cc1 670455487 UMVSOZUBUUZBDD-ZDUSSCGKSA-N 309.373 2.072 30 50 DEEA Cc1cc(/C=N/NC(N)=S)c(C)n1-c1ccc(N(C)C)cc1 2262593 JAYUSTQMGFNPRF-VCHYOVAHSA-N 315.446 2.327 30 50 DEEA COC(=O)c1ccc(N2CC(=O)C(c3ccccc3)=C2N)cc1 3316167 KHKJZUZXORZWLI-UHFFFAOYSA-N 308.337 2.190 30 50 DEEA CCN1CCN(/C(O)=N/Cc2ccsc2)C[C@H]1c1ncc[nH]1 328619376 FVNIXVDNMYMEQS-ZDUSSCGKSA-N 319.434 2.264 30 50 DEEA Cc1cc(C)c(C#N)c(N2CC(C)(C)O[C@@]3(CCOC3)C2)n1 373685599 UPHJSWDCUANWPH-KRWDZBQOSA-N 301.390 2.344 30 50 DEEA CC1(C)CC(=O)C(=NNc2ccc3c(c2)OCCO3)C(=O)C1 3181840 KZHUBVUWTBXGHL-UHFFFAOYSA-N 302.330 2.184 30 50 DEEA Cc1noc([C@@H](N/C(O)=N/Cc2ccoc2)C2CCOCC2)n1 328614271 AESYBVPXTLHXBT-ZDUSSCGKSA-N 320.349 2.143 30 50 DEEA CCOC(=O)/C(C#N)=N\Nc1cc(Cl)c(OC)cc1OC 16667064 AYBBMUTYDXXMJQ-YVLHZVERSA-N 311.725 2.212 30 50 DEEA CC1(C)OB(c2cnccc2OCC(F)(F)F)OC1(C)C 206437143 KPVFJATWEKXIQS-UHFFFAOYSA-N 303.089 2.322 30 50 DEEA N#Cc1ccc(N2CCC[C@](O)(Cc3nc(C4CC4)no3)C2)cc1 818144106 CBEZZTDPJHIAGU-SFHVURJKSA-N 324.384 2.393 30 50 DEEA CC(=O)N(C[C@@H]1CCCN1/C(O)=N/[C@H]1C=CCCC1)C1CC1 328641269 QNVZHMKNMRYZHZ-HOCLYGCPSA-N 305.422 2.484 30 50 DEEA Cn1cc([C@H]2OCCC[C@@H]2/N=C(/O)CC2(O)CCCC2)cn1 328637988 WFKKNOMTXUXXKL-DZGCQCFKSA-N 307.394 2.292 30 50 DEEA CCc1nnc(NC[C@@H]2CCc3nccn3C2)c(C#N)c1CC 275428754 FEGSYUGJAIUADV-LBPRGKRZSA-N 310.405 2.344 30 50 DEEA Cc1nnc(C/N=C(/O)c2cnn(C)c2C2CC2)n1C1CC1 329291515 QWDKIUZWEPXZHG-UHFFFAOYSA-N 300.366 2.037 30 50 DEEA C#CCCC1(CCNC(=O)c2ccc(F)c(C(=O)OC)c2)N=N1 2325893068 AVLCRBLWCDKXBI-UHFFFAOYSA-N 317.320 2.308 30 50 DEEA CCCCNC(=O)[C@H]1CC[C@@H](C)N(C(=O)CC(C)(C)C#N)C1 330729019 NTEDRBYDOBJKNN-KGLIPLIRSA-N 307.438 2.470 30 50 DEEA COc1ccc(NN=C2C(=O)CC(C)(C)CC2=O)c(OC)c1 370227 GSXYOSZLTHUBLG-UHFFFAOYSA-N 304.346 2.430 30 50 DEEA C=CC[C@]1(CO)CCCN(S(=O)(=O)Cc2ccccc2)C1 91645328 PVWMUSJZDBQKRO-INIZCTEOSA-N 309.431 2.167 30 50 DEEA COc1ccc(N2CCN(c3nccnc3C#N)[C@H](C)C2)cc1 670455486 UMVSOZUBUUZBDD-CYBMUJFWSA-N 309.373 2.072 30 50 DEEA C[C@@H](c1ccncc1)N1CCC(Nc2ccc(C#N)nn2)CC1 301959177 LUHWJZSLYIXIOQ-ZDUSSCGKSA-N 308.389 2.381 30 50 DEEA CC#CC(=O)N1CCC[C@@](CO)(Cc2ccc(F)cc2F)C1 11873156 PKKIOBZSLFNPGI-QGZVFWFLSA-N 307.340 2.132 30 50 DEEA OCC[C@@H]1CN(CC#Cc2ccccc2)CCN1C1CCCC1 19220806 XUZRTPJHZJENOI-HXUWFJFHSA-N 312.457 2.349 30 50 DEEA CC(=O)Oc1cn(OC(C)=O)c2ccc(Br)cc12 470176 UOVDQRYLQAXVIV-UHFFFAOYSA-N 312.119 2.304 30 50 DEEA CC1(C)OB(c2nc(C(F)(F)F)c(C(=O)O)s2)OC1(C)C 170008243 KIQAUIOZNZAFLH-UHFFFAOYSA-N 323.101 2.159 30 50 DEEA C#CCN(Cc1ccco1)C(=O)N[C@@H]1[C@H]2CCO[C@H]2C1(C)C 230137470 MDXVPMTXCYLYCQ-RBSFLKMASA-N 302.374 2.238 30 50 DEEA C=C(Br)CN1CC[C@@H]2[C@H](CCC(=O)N2C2CC2)C1 125355932 NQZNDMZPKQGOGP-DGCLKSJQSA-N 313.239 2.370 30 50 DEEA N#Cc1ccc(NCCc2cccc(C(N)=O)c2)c([N+](=O)[O-])c1 253393051 OUVVAOYQFRMIFW-UHFFFAOYSA-N 310.313 2.220 30 50 DEEA CC(C)(O)C#Cc1cccc(C(=O)NCCc2cscn2)c1 215640865 YXNRXZPARWXGGW-UHFFFAOYSA-N 314.410 2.238 30 50 DEEA Cc1ccc(CN2CCN(c3nccnc3C#N)C[C@H]2C)s1 246196315 LORGSERZTMYJOR-GFCCVEGCSA-N 313.430 2.429 30 50 DEEA N#Cc1cccc(-c2ccc(C(=O)NC[C@@H]3CCOC3)cc2)n1 426599802 VCZIFUZGFPRIJH-ZDUSSCGKSA-N 307.353 2.387 30 50 DEEA COc1ccccc1O[C@@H]1CCCN(c2nccc(C#N)n2)C1 295681913 MHGLVFJJOKGFQM-CQSZACIVSA-N 310.357 2.405 30 50 DEEA C=CCNc1ncnc2sc(C(=O)N(CC)CCO)c(C)c12 12509832 NHMTWKFEFTWJHZ-UHFFFAOYSA-N 320.418 2.052 30 50 DEEA CC1(C)[C@H]2CC[C@@H](C2)[C@H]1NS(=O)(=O)c1cccc(C#N)n1 2325890738 CBMCWOIDAYGCDU-COPLHBTASA-N 305.403 2.056 30 50 DEEA Cc1c(NCC(=O)N[C@@](C)(C#N)C2CC2)cnn1-c1ccccc1 170618772 ZTAUXSOFDXHDFG-SFHVURJKSA-N 323.400 2.401 30 50 DEEA CC(O)=Nc1ccn([C@H]2CCN(C(=O)CCc3ccco3)C2)n1 328609099 CGHXYVLXNPVEMI-ZDUSSCGKSA-N 316.361 2.490 30 50 DEEA CC1(C)CN(c2ccc(Cl)c(C#N)n2)C[C@]2(CCOC2)O1 366528626 FOEQJECWSBPUTH-HNNXBMFYSA-N 307.781 2.381 30 50 DEEA CC(C)(C)/N=C(/O)N1CCC(/N=C(/O)c2ccnc(O)c2)CC1 330645705 UGCFXPXYQDWAHI-UHFFFAOYSA-N 320.393 2.269 30 50 DEEA N#Cc1ccc(C(=O)NCCOc2ccccc2Cl)cn1 71682043 WACRAVKMZUJXKC-UHFFFAOYSA-N 301.733 2.415 30 50 DEEA CC[C@@]12OC(=N)[C@@](C#N)([C@@H]1C)C(C#N)(C#N)[C@@H](c1ccccn1)O2 136132330 IPNKUMLEOVIXCR-OUENDJJVSA-N 321.340 2.446 30 50 DEEA C/C=C1\CN2CC[C@@]34c5ccccc5N[C@@]3(O)[C@@H](C#N)[C@H]1C[C@@H]24 253409276 LQEBVQWSRVOMDK-IXOBZVCSSA-N 307.397 2.232 30 50 DEEA biogenic CCN(CCN1CCOCC1)c1nc(C(C)C)ccc1C#N 1529114168 MEBKRRTXTHNBCN-UHFFFAOYSA-N 302.422 2.235 30 50 DEEA N#C[C@@H]1CN(C(=O)c2ccccc2OC2CC2)CCN1C1CC1 376735442 PBPQXBOIFDWCEC-CQSZACIVSA-N 311.385 2.040 30 50 DEEA CCO[C@@H]1C[C@@H](O)C12CCN(Cc1cccc(C#N)c1F)CC2 611372217 RHAPMAWTEVVSQW-HZPDHXFCSA-N 318.392 2.449 30 50 DEEA Cc1nnc(N[C@@H]2CCN(c3ncccc3F)C2)c(C#N)c1C 301562895 LDZLVFPRJDHIDF-GFCCVEGCSA-N 312.352 2.190 30 50 DEEA C[C@@H](C#N)N(C)C(=O)C1CCN(c2ccc(C#N)cc2F)CC1 410881096 BDBAKOZFCLWFRQ-LBPRGKRZSA-N 314.364 2.284 30 50 DEEA Cc1noc([C@H]2CN(c3cccc(F)c3C#N)C[C@@H](C)O2)n1 599154381 VMFMZRNJNWDEAU-YMTOWFKASA-N 302.309 2.355 30 50 DEEA C=CCNCc1ccc(OC[C@H](O)CN(C)C(C)C)c(OC)c1 12835124 ACMIGOPRDGCIQP-MRXNPFEDSA-N 322.449 2.051 30 50 DEEA CC1(C)OC(=O)c2c(cccc2B2OC(C)(C)C(C)(C)O2)O1 1857782335 DOLWAQVTQPPQEK-UHFFFAOYSA-N 304.151 2.271 30 50 DEEA C#CCCC1(CCC(=O)N2C[C@H]3CCC[C@H]3[C@H]2C(=O)OC)N=N1 2325892775 BTAIXMCVIVPSRU-NFAWXSAZSA-N 317.389 2.142 30 50 DEEA C=CCN1C(=O)[C@@](O)(CC(=O)c2ccncc2)c2ccccc21 608415 JZFHCCZVODVTKR-GOSISDBHSA-N 308.337 2.075 30 50 DEEA Cc1cc(N2CCN(CC(C)C)[C@H](CCO)C2)nc(C)c1C#N 2356149287 SOIHQKCRLMHWHC-MRXNPFEDSA-N 316.449 2.099 30 50 DEEA CCOC(=O)C1=C(C)/C(=N/Nc2ccc3c(c2)OCO3)N=C1C 100498041 GJWWXZKGIWZBON-CYVLTUHYSA-N 315.329 2.495 30 50 DEEA C[C@H](C#N)C(=O)N1CC(C)(c2nnc(-c3ccccc3F)o2)C1 952893067 RBUFZZWRWYSXPV-SNVBAGLBSA-N 314.320 2.135 30 50 DEEA C[C@H](OCc1ccc(F)cc1)C(=O)NCc1ccnc(C#N)c1 1362765137 JCDNKENPRDJQDQ-LBPRGKRZSA-N 313.332 2.314 30 50 DEEA CC#CC(=O)N1CCC(n2nccc2NC(=O)C(C)(C)C)CC1 12702394 RPOIIZZWDOPMGP-UHFFFAOYSA-N 316.405 2.055 30 50 DEEA CCNC(=S)N/N=C/c1coc2ccc(Cl)cc2c1=O 2521726 IUIWDYCFXOVONF-OMCISZLKSA-N 309.778 2.264 30 50 DEEA CCc1nn(C)cc1/C(O)=N/[C@H]1CCO[C@@H]1c1cnn(CC)c1 328633032 SHIGMCPJQZSSLN-LSDHHAIUSA-N 317.393 2.034 30 50 DEEA COc1ccc([C@H]2C(C(C)=O)=C(C)Nc3ncnn32)cc1OC 13124891 LRJYNNMGVQTTRS-HNNXBMFYSA-N 314.345 2.173 30 50 DEEA Cn1c(CN2CCO[C@H](c3cccc(C#N)c3)C2)nnc1C1CC1 367128732 GFOVKOAXSGBYAL-INIZCTEOSA-N 323.400 2.138 30 50 DEEA COc1ccc(C(=O)C[n+]2cc(C)cc(C)c2)cc1[N+](=O)[O-] 4831589 CSQHDRBUIUXSLJ-UHFFFAOYSA-N 301.322 2.391 30 50 DEEA CCn1cc([C@@H]2N=C(O)CC[C@H]2NCc2ccc(C#N)o2)cn1 328632224 LEMVSUCRQKBNFS-ZBFHGGJFSA-N 313.361 2.317 30 50 DEEA CCc1nc(N)nc(N2CCN(c3ccccc3C#N)CC2)c1C 95385147 ZPHSJTHUGSSNTM-UHFFFAOYSA-N 322.416 2.128 30 50 DEEA CO[C@H]1CC[C@@]2(OC)CCN(Cc3cc(C#N)c(C)[nH]3)[C@H]2C1 299788908 UMDKEJRQGZKPOG-YESZJQIVSA-N 303.406 2.353 30 50 DEEA C=CC(=O)N1CCN(c2nc(-c3ccccc3)ccc2C#N)CC1 1772718368 ZNIFOZOEUURCOT-UHFFFAOYSA-N 318.380 2.455 30 50 DEEA N#Cc1cc(N2CCC[C@@H]2[C@@H]2COCC[C@H]2O)nc2ccccc12 408172708 ZRYNFBSJFYCKQH-CGTJXYLNSA-N 323.396 2.473 30 50 DEEA Cn1cc(C[N@]2C[C@@H]2COc2cccc(Cl)c2C#N)cn1 1875378650 IVHNXISOLKHNBQ-MPBGBICISA-N 302.765 2.208 30 50 DEEA CCCC[C@@H](NC(=O)c1ccc(C#CC(C)(C)O)s1)C(=O)O 4687037 LDIRHMPPDZILID-GFCCVEGCSA-N 323.414 2.244 30 50 DEEA CCC(=O)Nc1cccc(OCC(=O)N2CCC[C@@H](C#N)C2)c1 20865074 WSNOZCGENWCILE-ZDUSSCGKSA-N 315.373 2.176 30 50 DEEA CCOCc1ccc(CNC(=O)/C(=N/OC)c2ccco2)cc1 170642043 NILWWGLYMMSLEN-KNTRCKAVSA-N 316.357 2.483 30 50 DEEA N#Cc1ccnc(N2CCC[C@@H](OC(=O)c3cscn3)C2)c1 170611837 WPLQCGQKEQBWJJ-GFCCVEGCSA-N 314.370 2.236 30 50 DEEA Cc1cccnc1CN1CCN(Cc2cc(C#N)n(C)c2C)CC1 72146340 HFEIAUUKHAFFHQ-UHFFFAOYSA-N 323.444 2.226 30 50 DEEA CN(C)c1noc(C/N=C(/O)c2csc(C(C)(C)C)n2)n1 330765307 SUPYBTQBOYVCOB-UHFFFAOYSA-N 309.395 2.394 30 50 DEEA N#Cc1ccnc(N2C[C@@H]3CC[C@H](C2)C(=O)N3CC2CCC2)c1 221965467 YBTGANZQVIXQOE-CVEARBPZSA-N 310.401 2.181 30 50 DEEA C=CCN(Cc1ccsc1)Cc1cc(O)n2nc(C)nc2n1 1529146003 SXZLHTIITKMVDB-UHFFFAOYSA-N 315.402 2.388 30 50 DEEA COc1ccc(Cl)cc1/N=C(\N)Nc1nc(C)cc(O)n1 13571151 GXPUESPSSBCHTE-UHFFFAOYSA-N 307.741 2.211 30 50 DEEA Cc1c([C@H]2OCC[C@@H]2/C(O)=N/[C@H]2CC[C@H](CO)CC2)cnn1C 328610604 IOOUCWXMNBYOTH-YXWQFLTLSA-N 321.421 2.314 30 50 DEEA C#CCCC1(CCC(=O)N2CC(Oc3nccs3)C2)N=N1 2325885231 NLXJLCNEXKBRMF-UHFFFAOYSA-N 304.375 2.088 30 50 DEEA C=CCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc([N+](=O)[O-])cc1 444124 IKDNVSPPMADBKB-ZDUSSCGKSA-N 302.286 2.065 30 50 DEEA N#Cc1cccc(-c2cnc3c(N4CCC(O)CC4)nccn23)c1 2356144970 UWIMNRPUGSUDLG-UHFFFAOYSA-N 319.368 2.229 30 50 DEEA O=C(COc1ccccc1)N(O)[C@H](C[N+](=O)[O-])c1ccccc1 3832513 NWUCDDFSTFQCFT-OAHLLOKOSA-N 316.313 2.301 30 50 DEEA Cn1cc(C(=O)/C=C/C(=O)O)cc1C(=O)C(Cl)(Cl)Cl 2508549 CPNAEUJYAGZMKE-NSCUHMNNSA-N 324.547 2.402 30 50 DEEA CCc1c(C)sc(NC(=O)COCc2ccnn2C)c1C#N 253416157 CUXRRBBMOBRNNO-UHFFFAOYSA-N 318.402 2.379 30 50 DEEA N#Cc1cc(F)ccc1CN1CCC[C@@H]1[C@@H]1COCC[C@H]1O 331855522 FGRWVSTYKIHFQX-GVDBMIGSSA-N 304.365 2.059 30 50 DEEA Cc1cccc(/C=N/NC(=S)Nc2cccc(C(=O)O)c2)n1 126388 MOIHIOXSQNXLME-CXUHLZMHSA-N 314.370 2.409 30 50 DEEA COc1ccc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C23CC3)cc1 105209504 VKSJUYUXEFCNPJ-UHHILGELSA-N 322.364 2.226 30 50 DEEA CC(C)/N=C(/O)Nc1ccc(C(=O)NC2(CCO)CC2)cc1 328592300 WSCNNOHTFFMGON-UHFFFAOYSA-N 305.378 2.066 30 50 DEEA Cc1noc(CN/C(O)=N/C[C@@H]2CCCc3sc(C)nc32)n1 328630477 PXSJDVOMKSJSRG-JTQLQIEISA-N 321.406 2.267 30 50 DEEA CCC(CC)c1cc(C(=O)N2CCN(C3CC3)[C@H](C#N)C2)on1 365372820 SALQOBUZNIUULP-CQSZACIVSA-N 316.405 2.391 30 50 DEEA O/C(=N/Cc1ccsc1Br)N[C@@H]1[C@H]2COC[C@H]21 328684751 FFAAALUXWMUAJK-BRPSZJMVSA-N 317.208 2.159 30 50 DEEA CC(C)[C@@H](Oc1ccccc1C#N)C(=O)N1CCn2cncc2C1 368191289 RTTYZQJFVIGGSD-QGZVFWFLSA-N 324.384 2.201 30 50 DEEA C=C(CN1CCN(Cc2c(F)cccc2Cl)CC1)C(=O)O 2325852003 PORCQFNMDYDMHU-UHFFFAOYSA-N 312.772 2.238 30 50 DEEA N#Cc1ccccc1NC(=O)CS(=O)(=O)Cc1ccccc1 620491 SQBQOIAVNVTPNQ-UHFFFAOYSA-N 314.366 2.112 30 50 DEEA C=CCOc1cccc([C@@H]2NC(=O)NC(C)=C2C(=O)OCC)c1 4914887 FUOKFTZFCSMTKT-HNNXBMFYSA-N 316.357 2.442 30 50 DEEA C=CCC1(CC=C)CCCN1C(=O)C1=C(C)NC(=O)N[C@H]1C 67981632 JCSZEZZHNIZPAG-LBPRGKRZSA-N 303.406 2.475 30 50 DEEA Oc1ccc(C=NNc2nc3ccccc3n3cnnc23)c(O)c1 252678552 FHFSGLBBPWHTEL-UHFFFAOYSA-N 320.312 2.135 30 50 DEEA C[C@H](C#N)CN(C)c1nc(N(C)C[C@@H](C)C#N)ncc1Cl 271657052 UBPUNYSAJNJJOX-MNOVXSKESA-N 306.801 2.322 30 50 DEEA CC(O)=Nc1ccn([C@H]2CCN(C(O)=Nc3ccccn3)C2)n1 328620342 GXSLJXQHYPIFGJ-LBPRGKRZSA-N 314.349 2.379 30 50 DEEA CCOC(=O)[C@]1(C#N)C2(CCCCCC2)[C@@]1(C#N)C(=O)OCC 185507 FPWCLLYWQSSIHM-IAGOWNOFSA-N 318.373 2.487 30 50 DEEA Cc1nc([C@@H]2CN(c3c(F)cc(C#N)cc3F)CCO2)no1 253426568 TUOXQILUUUBQCU-LBPRGKRZSA-N 306.272 2.106 30 50 DEEA C#CCO[C@H](C)C(=O)N[C@@H](c1ccc2c(c1)OCCO2)C(C)C 294491517 RKTFGQSGHCFINS-CXAGYDPISA-N 317.385 2.309 30 50 DEEA C#C[C@@H](CO)NC(=O)Nc1ccc2oc(C(C)(C)C)nc2c1 585120025 HYXZALSZMWCWBZ-JTQLQIEISA-N 301.346 2.241 30 50 DEEA COc1ccc(S(=O)(=O)N=C2C=C(C)C(=O)C(C)=C2)cc1 92531 KIXFUJIYFSQISP-UHFFFAOYSA-N 305.355 2.300 30 50 DEEA CC(C)CCn1c(=N)c(C#N)cc2c(=O)n3ccccc3nc21 100593673 KOAKRNNPBMZLGX-UHFFFAOYSA-N 307.357 2.046 30 50 DEEA N#C[C@@H]1CN(Cc2ccc(-n3cccn3)cc2)CCN1C1CC1 360093435 RPNXVKYZOPMBON-GOSISDBHSA-N 307.401 2.044 30 50 DEEA C[C@@H]1COCCN(C(=O)C(C)(C)c2cc(F)cc(C#N)c2)C1 370579717 MYMXCCOIBCWSAP-LBPRGKRZSA-N 304.365 2.470 30 50 DEEA C=CC[C@]1(C(=O)O)CCCN(C(=O)c2ccnn2CCC)C1 92065365 YMBMWJQPOQWFPN-INIZCTEOSA-N 305.378 2.176 30 50 DEEA CN(C(=S)N[C@@]1(C)CC[S@@+](=O)(O)C1)C1CCCCC1 334158391 LMCMAFIBKCIPER-ZDUSSCGKSA-P 305.489 2.260 30 50 DEEA CC(=O)C[C@](C)(O)C#CCN1CCCC[C@H]1c1cccnc1 248289419 JHQIZBXNUJVHRC-ZWKOTPCHSA-N 300.402 2.342 30 50 DEEA biogenic C=CCN1C[C@H](C(=O)N(C)Cc2ccc3ccccc3n2)CC1=O 820474722 ALFNQAVXSWOEHW-OAHLLOKOSA-N 323.396 2.228 30 50 DEEA CC(C)NC(=O)Cc1cccc(B2OC(C)(C)C(C)(C)O2)c1 169746772 FIUUPCPMJWVMMT-UHFFFAOYSA-N 303.211 2.053 30 50 DEEA in-vitro Cc1nc([C@H]2CCCCN2C(=O)c2ccc(C#N)c(C)n2)n[nH]1 407982336 XUXZUCPOFFPPQQ-CQSZACIVSA-N 310.361 2.056 30 50 DEEA CCOc1ccc(N/N=C2/C(=O)N(c3ccccc3)N=C2N)cc1 100295846 YVGAGFXNXZEIAS-HMMYKYKNSA-N 323.356 2.172 30 50 DEEA CC(C)n1cc([C@]2(O)CCCN(c3ccc(C#N)cc3)C2)nn1 284550966 NPQGSXBOOOFTTG-KRWDZBQOSA-N 311.389 2.219 30 50 DEEA CC(C)N1C(=O)N[C@@H]2CN(Cc3cc(F)ccc3C#N)CC[C@@H]21 286037361 RUXGXNYQOWIXFJ-CVEARBPZSA-N 316.380 2.074 30 50 DEEA COC(=O)c1cccc(-c2noc(-c3cc(C#N)cn3C)n2)c1 177323476 GAKFEDBXAWUXRT-UHFFFAOYSA-N 308.297 2.400 30 50 DEEA CCN(CC(=O)Nc1c(C)cccc1C)CC1(O)CC(C#N)C1 1875275022 PADYLBXLJXBVRK-UHFFFAOYSA-N 315.417 2.229 30 50 DEEA CC(C)(O)C#Cc1ccc2[nH]c3c(c2c1)-c1nc(=N)[nH]cc1CC3 1875375827 JLVPPKZCHNVLJC-UHFFFAOYSA-N 318.380 2.258 30 50 DEEA COc1cccc2[nH]c(C(=O)NCC#C[C@H]3CCCCO3)cc12 891110792 TZHCGVRZHACKPM-CYBMUJFWSA-N 312.369 2.479 30 50 DEEA C[C@H]1CN(C(=O)COc2ccc(C#N)c(Cl)c2)C[C@H](C)O1 170603192 ONQIQICSOAGUJC-QWRGUYRKSA-N 308.765 2.226 30 50 DEEA CN(C(=O)OC(C)(C)C)c1nn(C)c(C#N)c1Br 306145248 XOMFUEQYTJWJJV-UHFFFAOYSA-N 315.171 2.426 30 50 DEEA CCN1C(=O)/C(=C/c2cccs2)S/C1=N\n1cnnc1 5598033 XTJRUCJALQECIZ-JZTWXJFTSA-N 305.388 2.095 30 50 DEEA OCC[C@@H](/N=C(/O)c1cc(F)c(O)c(F)c1)C1CCOCC1 331234888 KUOCAHVOAIFQFZ-CYBMUJFWSA-N 315.316 2.153 30 50 DEEA N#CC1(NC(=O)c2nc3cnccc3s2)CCSCC1 597441029 JFSDFHLOUKIZBQ-UHFFFAOYSA-N 304.400 2.210 30 50 DEEA C=CC(C)(C)NC[C@H](O)C(=O)NCc1ccccc1OC(C)C 1875321094 UMADILDTDNHGCX-HNNXBMFYSA-N 320.433 2.005 30 50 DEEA Cc1ccc(NC[C@@H]2CC(=O)N(C)[C@H]2c2ccncc2)nc1C#N 886040573 XUKARUQFZFZXKJ-KSSFIOAISA-N 321.384 2.288 30 50 DEEA C#CCOc1ccc([C@H]2CC(=O)Nc3[nH]nc(C)c32)cc1OC 35171183 UVFHOOGAEYIUFI-GFCCVEGCSA-N 311.341 2.213 30 50 DEEA C=CCn1cc(-c2cn([C@@H](C)Cc3cnccn3)nn2)c(C)n1 91487157 PEIZELXJUCVZRO-LBPRGKRZSA-N 309.377 2.230 30 50 DEEA COc1cccc(/C=N/Nc2ncc(Br)cn2)c1O 4595568 GFRWINBGEIFCBG-FZSIALSZSA-N 323.150 2.399 30 50 DEEA CN1C(=O)NCC12CN(Cc1ccc(-c3ccccc3C#N)o1)C2 1857678720 MAOPVAFSCAGASC-UHFFFAOYSA-N 322.368 2.028 30 50 DEEA NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1CCc1ccccc1 3171607 JVVWLJULSPTTIP-UHFFFAOYSA-N 318.380 2.318 30 50 DEEA Cn1cc(C[N@@]2C[C@@H]2COc2cc(Cl)ccc2C#N)cn1 1875379884 YWRLGORDFGBBQT-VLIAUNLRSA-N 302.765 2.208 30 50 DEEA C=CCn1nnnc1SCC(=O)Nc1cccc(Cl)c1 8020493 MZDYHHKLHLKNTG-UHFFFAOYSA-N 309.782 2.243 30 50 DEEA COc1ccnc(CN2CC[C@@H](n3ccc(N=C(C)O)n3)C2)c1 328616616 BWDUQOJFENOLOT-CQSZACIVSA-N 315.377 2.342 30 50 DEEA CO[C@@H]1CCC[C@H]1[C@H]1COCCN1C(=O)c1ccc(C#N)cc1 287065859 WBKBRKHUEUOIDB-GVDBMIGSSA-N 314.385 2.214 30 50 DEEA CS(=O)(=O)OC[C@@]12CCCC[C@@H](CCC1)C21OCCO1 45070604 FHFAJXIIEAVCHQ-QWHCGFSZSA-N 304.408 2.066 30 50 DEEA Cc1noc([C@H]2CN(c3ccc(Cl)cc3C#N)CCN2C)n1 284611856 RRCQUSJMRFEMDC-CQSZACIVSA-N 317.780 2.396 30 50 DEEA Cc1ccc(C(=O)N2CCc3c(sc(N)c3C#N)C2)cc1O 170593234 VRKBJFKCRKGFDP-UHFFFAOYSA-N 313.382 2.415 30 50 DEEA CC1(C)OB(c2cccc(N3CCCC3)c2C=O)OC1(C)C 170007699 HTDIHHCCNICPGB-UHFFFAOYSA-N 301.195 2.399 30 50 DEEA C=CCNC(=O)c1cccnc1N1CCN(C(CC)CC)CC1 65408780 FGKIOPDEJNTDCJ-UHFFFAOYSA-N 316.449 2.308 30 50 DEEA CCOC(=O)[C@@](C)(/N=C(/O)c1cscn1)c1cccnc1 328595098 KVSIBOHXCRAFPU-AWEZNQCLSA-N 305.359 2.321 30 50 DEEA COCO[C@@]1(C)C[C@](C)(C=O)[C@@H]2[C@@H](C3(C)OCCO3)CC[C@@H]21 71786648 OHCWCQXTSULHQK-GVRJEKJASA-N 312.406 2.380 30 50 DEEA N#C[C@@H](NC(=O)c1cncnc1)c1ccc(Br)cc1 354891149 YQBGJXBKFLVJOP-GFCCVEGCSA-N 317.146 2.234 30 50 DEEA N#CC1(c2ccccc2)CCN(C(=O)CCc2cn[nH]c2)CC1 952989239 TUOPXQFKKRMICJ-UHFFFAOYSA-N 308.385 2.426 30 50 DEEA C#CCCCC(=O)Nc1n[nH]c2cnc(Br)cc12 585126172 QTYAWFYDUZQQGK-UHFFFAOYSA-N 307.151 2.462 30 50 DEEA CCN(CCc1nc2ccc(OC)cc2[nH]1)c1nccnc1C#N 1529161399 HOYMPDWSBPARGD-UHFFFAOYSA-N 322.372 2.302 30 50 DEEA CN(C[C@@]1(O)CCN(Cc2ccccc2)C1)c1cc(C#N)ccn1 367333970 WROMIWYJXDWZLD-IBGZPJMESA-N 322.412 2.026 30 50 DEEA C#CCCC1(CCNC(=O)c2cc(C)c3nc(C)nn3c2)N=N1 2325891557 OBKAWNNUIYUNCD-UHFFFAOYSA-N 310.361 2.042 30 50 DEEA C#CCCC1(CCNC(=O)c2nc(C(F)(F)F)cn2C)N=N1 2325893104 NOQWSGKNMCKLAE-UHFFFAOYSA-N 313.283 2.134 30 50 DEEA C#CCOc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1 6745358 WNPVBJASUITIJI-UHFFFAOYSA-N 321.380 2.056 30 50 DEEA Cc1ccc(CC/N=C(/O)c2cn(C)nc2[C@H]2CCOC2)cn1 328624697 KAAGWKKMZLCCCH-AWEZNQCLSA-N 314.389 2.175 30 50 DEEA Cn1cc(C#N)cc1C(=O)Nc1cnn(Cc2ccccc2)c1 81048363 CABYFNGXNPWIHE-UHFFFAOYSA-N 305.341 2.394 30 50 DEEA Cc1cc(C)c(C#N)c(N2CC[C@H](N(C)C)[C@H](CCCO)C2)n1 91985877 FBQIWLPCURIWAZ-WBVHZDCISA-N 316.449 2.099 30 50 DEEA Cc1cccc(NC2=C(NCCO)C(=O)c3ccccc3C2=O)c1 19940129 DZCGEYZDOSOTTR-UHFFFAOYSA-N 322.364 2.280 30 50 DEEA O=C1CN2C(=C1c1nc3ccccc3[nH]1)NC(=O)c1ccccc12 101095063 SLBZLDJAVOJKFF-UHFFFAOYSA-N 316.320 2.064 30 50 DEEA CN(C[C@]1(O)CCN(Cc2ccccc2)C1)c1ccc(C#N)cn1 302493546 ZWGKPDUVGQULLH-LJQANCHMSA-N 322.412 2.026 30 50 DEEA CCN(CC)S(=O)(=O)c1nc(C)c(Cl)c(C)c1C#N 118991 XTTHZCOTZSUDQZ-UHFFFAOYSA-N 301.799 2.254 30 50 DEEA C=CCOc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)OC)cc1 4163866 WHSLHTHZZIKJBD-CQSZACIVSA-N 302.330 2.052 30 50 DEEA COc1cc(/C=N/Nc2ccc(S(=O)(=O)O)cc2)ccc1O 4955697 HTTZIOZJNJTRKO-OQLLNIDSSA-N 322.342 2.094 30 50 DEEA Cc1ccc(C/C(O)=N/C[C@@H]2C[C@H](F)CN2CC(=N)O)cc1 328605438 NQMGHACPMJRRRE-KBPBESRZSA-N 307.369 2.442 30 50 DEEA CC(C)CN(CC#Cc1ccccc1)C(=O)[C@@H]1CC(=O)N(C)C1 65504688 OMMNDDLZQJLCSZ-QGZVFWFLSA-N 312.413 2.001 30 50 DEEA COc1ncc(-c2c(C#N)c(N)nc3c2CCc2[nH]ccc2-3)cn1 71776557 AUPGAZIHGZOGQC-UHFFFAOYSA-N 318.340 2.095 30 50 DEEA CCCC/N=C(/O)c1c(NC(=O)[C@H]2CCCCO2)nc(C)n1C 330856265 TWQFLNMLDIGBGO-GFCCVEGCSA-N 322.409 2.341 30 50 DEEA C=C(C)C[C@H](NS(=O)(=O)c1cc(F)cc(Cl)c1)C(=O)O 864452442 QJDHXHFPUTYVHY-NSHDSACASA-N 321.757 2.177 30 50 DEEA C=C1[C@@H](NC(=O)CC[C@@H]2C[C@H](C(=O)O)CO2)C[C@H]2C[C@@H]1C2(C)C 2325775281 RYXAIXQZFWQZEO-QRTUWBSPSA-N 321.417 2.363 30 50 DEEA Cc1ccc(NC(=O)Cn2c(C)cc(C)c(C#N)c2=O)cc1F 4520760 WXXAOBKRBIGBSW-UHFFFAOYSA-N 313.332 2.423 30 50 DEEA Cn1cc(CN2CCC(C(=O)N3CCCCC3)CC2)cc1C#N 77386642 ISYVREYTMYEROS-UHFFFAOYSA-N 314.433 2.121 30 50 DEEA Cc1cccc(NC(=O)[C@@H]2CCCN2Cc2cc(C#N)n(C)c2)n1 365238510 AKBDQAJNHMXUJO-INIZCTEOSA-N 323.400 2.203 30 50 DEEA CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)[C@H](C#N)C1 35287451 KSXCMLBJAMFZEZ-LLVKDONJSA-N 311.382 2.366 30 50 DEEA CCCCCCCN1CCN(C[C@@H]2CCC(=O)N(C)C2)CC1 1775978480 OJMWKNNXEZLQOA-QGZVFWFLSA-N 309.498 2.443 30 50 DEEA N#Cc1cnc2c(Cl)cccc2c1N1CCC(N)(CO)CC1 825753684 PRQSKHRAUKKINM-UHFFFAOYSA-N 316.792 2.050 30 50 DEEA C#C[C@@H](NC(=O)c1[nH]nc2ncccc12)[C@@H]1CCc2ccccc21 2325840125 QFOPUHLQBVXFSL-GDBMZVCRSA-N 316.364 2.420 30 50 DEEA C#CCCC1(CCC(=O)Nc2nc(CC(=O)OC)cs2)N=N1 2325892130 ALFRKICPDWHBAA-UHFFFAOYSA-N 320.374 2.153 30 50 DEEA Cn1cc([C@H]2OCCC[C@@H]2N/C(O)=N/CC2(C3CC3)CC2)cn1 328637558 WANZHOMRZRITIC-LSDHHAIUSA-N 318.421 2.334 30 50 DEEA CC(C)(C)OC(=O)N1CC[C@@H]([C@@H]2CCCN(C(=O)CC#N)C2)C1 408520754 VKAGKWNSCCWIKV-ZIAGYGMSSA-N 321.421 2.396 30 50 DEEA CC1(C)OB(CC(=O)c2ccc(S(C)(=O)=O)cc2)OC1(C)C 170007068 JOWDZLJTSGSCLY-UHFFFAOYSA-N 324.207 2.365 30 50 DEEA COCC(=O)N1CC2CCC1(C/N=C(/O)OC(C)(C)C)CC2 328593359 DUSGZKHXIFHXMZ-UHFFFAOYSA-N 312.410 2.133 30 50 DEEA CC(=O)N(C[C@@H]1CCCN1/C(O)=N/Cc1cscn1)C1CC1 328635544 NJYLLORPJUFHIV-AWEZNQCLSA-N 322.434 2.032 30 50 DEEA COC(=O)[C@H](Cc1ccc(C#N)cc1)NC(=O)OC(C)(C)C 97757348 AUVCCKINWBIXOP-ZDUSSCGKSA-N 304.346 2.167 30 50 DEEA Cc1ccc(C#N)c(N2CC[C@@](O)(C3CCOCC3)[C@H](C)C2)n1 91586883 RSFUGWWVEYSVAY-ACJLOTCBSA-N 315.417 2.266 30 50 DEEA Cc1ccc(S(=O)(=O)N/N=C2\CC3(O)CCC2(C)CC3)cc1 245998 GUDBQMJCKHKAFU-SAPNQHFASA-N 322.430 2.344 30 50 DEEA CCCCN(Cc1cc(C#N)cs1)[C@@H]1CCS(=O)(=O)C1 160788876 DTDIDMDCFAEMJY-CYBMUJFWSA-N 312.460 2.409 30 50 DEEA C=CCn1c(SCC(N)=O)nnc1-c1csc(C)c1C 6726637 LQQSBMJAPMDHNG-UHFFFAOYSA-N 308.432 2.387 30 50 DEEA N#CCN1C(=O)C2(OCCCO2)c2ccc(Cl)c(Cl)c21 8019817 YREUCRKFKWFSJJ-UHFFFAOYSA-N 313.140 2.453 30 50 DEEA COc1ccc(/C(N)=N/OC(=O)c2ccc(F)cc2)cc1OC 18251043 DAWRBDAKNDSONS-UHFFFAOYSA-N 318.304 2.320 30 50 DEEA CN1CCN(/N=C(\O)Nc2ccc(Cl)c(Cl)c2)CC1 19879860 WWFYBYYKQPHBGR-UHFFFAOYSA-N 303.193 2.482 30 50 DEEA C[C@H](c1nnnn1C1CC1)N1CCO[C@@H](c2cccc(C#N)c2)C1 375459280 UCVQEUHFBMJSCX-MLGOLLRUSA-N 324.388 2.014 30 50 DEEA N=C(O)CN1C[C@@H](F)C[C@H]1C/N=C(/O)CCCn1cccc1 328604999 LUMPUJITIJBEPA-STQMWFEESA-N 310.373 2.172 30 50 DEEA Cc1c([C@H]2OCC[C@@H]2NCc2cc(C#N)cs2)cnn1C 328631618 RCPWSGGIZWIYDH-LSDHHAIUSA-N 302.403 2.282 30 50 DEEA Cc1sc(NC(=O)CN(C(C)C)C2COC2)c(C#N)c1C 295315591 GIKSDHYJNNBZEV-UHFFFAOYSA-N 307.419 2.284 30 50 DEEA C[C@]1(O)CCOC[C@@H]1[C@H]1CCCN1Cc1ccc(F)cc1C#N 408041537 CVLGZLAUFOPZNE-KURKYZTESA-N 318.392 2.449 30 50 DEEA CC1(C)OB(c2cnn(-c3ccccc3[N+](=O)[O-])c2)OC1(C)C 170005611 MCXAWQIHVDLIGS-UHFFFAOYSA-N 315.138 2.080 30 50 DEEA C=CCN(C)[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O 20271586 QDLGBUHSPQLEKZ-GFCCVEGCSA-N 323.190 2.199 30 50 DEEA C=CCn1nc2c(c1C(=O)O)CN(C(=O)OC(C)(C)C)CC2 71257053 QBDYDNLUQCTXGO-UHFFFAOYSA-N 307.350 2.061 30 50 DEEA N#Cc1cc(F)ccc1CN1CCOC[C@@H]1[C@@H]1CCC[C@H]1O 331890812 GKZZYVJHVPKHBK-GVDBMIGSSA-N 304.365 2.059 30 50 DEEA C[C@H]1CCCN1S(=O)(=O)N(CCC#N)c1ccc(F)cc1 185243611 XDYVQVSAEFMHFO-LBPRGKRZSA-N 311.382 2.275 30 50 DEEA C#CCOc1ccc(F)cc1NC(=O)Nc1cc(OC)n(C)n1 170599777 NSAQVSUVWWZWEM-UHFFFAOYSA-N 318.308 2.224 30 50 DEEA C#CC[C@@H]1CCCN(c2nnnn2[C@@H]2CCOC(C)(C)C2)C1 952880601 WIPMASMAHLEHBY-ZIAGYGMSSA-N 303.410 2.043 30 50 DEEA CN1CCN(c2oc(COc3ccccc3F)nc2C#N)CC1 3646569 AOAZFRUGFFRJBN-UHFFFAOYSA-N 316.336 2.016 30 50 DEEA COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cc2[nH]ccc12 170006076 XGHMLVNOYJXFQB-UHFFFAOYSA-N 301.151 2.254 30 50 DEEA CC(C)CN(CC#Cc1ccccc1)C(=O)[C@H]1CC(=O)N(C)C1 65504691 OMMNDDLZQJLCSZ-KRWDZBQOSA-N 312.413 2.001 30 50 DEEA N#Cc1ccc(N[C@@H]2CC(=O)N(C3CC3)[C@H]2c2cccnc2)cn1 344097304 XGTCGKKLJYBNRZ-AEFFLSMTSA-N 319.368 2.265 30 50 DEEA C#CCSCCNC(=O)N1CCC[C@@H]1[C@@H]1C[C@H](C)CC[C@H]1O 252487801 IBSLMIAFBQINDK-QKPAOTATSA-N 324.490 2.324 30 50 DEEA CNc1cc(N2CCC[C@H]2CNc2ccc(C#N)c(C)n2)ncn1 291949523 NIZFGPQISUGPEL-AWEZNQCLSA-N 323.404 2.174 30 50 DEEA C=CCN1CCN(Cc2cccn2-c2ccccn2)CCC1=O 11913351 JIYNOOBUJPRXNN-UHFFFAOYSA-N 310.401 2.093 30 50 DEEA CO[C@H](/C(O)=N/CC1(N2CCCCC2)CCOCC1)C1CC1 328588957 VDCKZLMAJVKGSY-HNNXBMFYSA-N 310.438 2.403 30 50 DEEA COc1cccc([C@H]2C[C@@H](O)CN2C(=O)c2ccc(C#N)o2)c1 353027137 MDVMKBLMKWCVQC-IUODEOHRSA-N 312.325 2.108 30 50 DEEA C=C(C)C[C@@H](C)C(=O)N1CCN(CCc2ccncc2)CC1 585128398 ADZFIBDRHCIEKD-MRXNPFEDSA-N 301.434 2.371 30 50 DEEA CC(C)C[C@@H](CC(=O)O)C(=O)N[C@H]1Cc2ccc(C#N)cc2C1 899831923 BWVGHBJVJVDRCI-HOTGVXAUSA-N 314.385 2.279 30 50 DEEA COc1cc(CCN=C2N[C@H]3CCCC[C@@H]3N2)cc(OC)c1 2325863635 QNXHEOSDJSJLNB-HOTGVXAUSA-N 303.406 2.106 30 50 DEEA C#CCCC1(CCNC(=O)CCc2cc(C)nn2CC)N=N1 2325900673 FOFCSTONPCSIPW-UHFFFAOYSA-N 301.394 2.226 30 50 DEEA C=CCNc1nc([C@]2(C)C[C@]3(C[C@@H](C)OC3=O)C(=O)O2)cs1 4141971 IXSBSEMYWIQIBO-NKZPBKNFSA-N 322.386 2.225 30 50 DEEA CCNC(=O)NC[C@H]1CCCN(Cc2cccc(C#N)c2)C1 67983065 HAGFQLJDHNGTLI-MRXNPFEDSA-N 300.406 2.089 30 50 DEEA Cc1nnc(N2CC[C@@](O)(c3ccc(F)cc3)C2)c(C#N)c1C 375039269 MOVDFOCAYDKLHS-KRWDZBQOSA-N 312.348 2.202 30 50 DEEA CC(C)(O)C#Cc1ccc(C(=O)NCc2ccc(C#N)cc2)o1 952980356 WWAZAIOMADMFIP-UHFFFAOYSA-N 308.337 2.204 30 50 DEEA COc1cc(CCN=C2NCC3(CCCC3)CN2)cc(OC)c1 2325864097 GTUALRBCTMEQEN-UHFFFAOYSA-N 317.433 2.356 30 50 DEEA CNC(=O)[C@H](C#N)C(=O)[C@@H]1C[C@H]1c1ccc(Br)cc1 247922281 CMXWGMBSIJYAPM-QJPTWQEYSA-N 321.174 2.007 30 50 DEEA N#Cc1nccnc1N1CCC([C@@H](O)c2cccs2)CC1 43088998 HPUJXIFQUSJVQU-CQSZACIVSA-N 300.387 2.360 30 50 DEEA C=CCn1c(SC[C@@H]2CCOC2)nnc1C1CCNCC1 426387892 PMFJLXSHOGBLGK-GFCCVEGCSA-N 308.451 2.060 30 50 DEEA CO[C@@H]1C[C@H](c2nnc(C)o2)N(c2c(F)cc(C#N)cc2F)C1 779874255 OOSGKBVIRWFLKF-ZWNOBZJWSA-N 320.299 2.494 30 50 DEEA CC1(C)CN(C(=O)NCc2ccc(C#N)c(F)c2)[C@H]2COC[C@H]21 1616028308 BBJWAWREFPKEPT-HIFRSBDPSA-N 317.364 2.264 30 50 DEEA N#CCC(=O)N[C@]1(C(F)(F)F)CCN(Cc2ccccc2)C1 1615056004 SIKRWEORLKDCMV-CQSZACIVSA-N 311.307 2.223 30 50 DEEA COc1cccc(C(=O)O/N=C(\N)c2cccc(C)c2)c1OC 5013999 YYKDKVFUBYQZOG-UHFFFAOYSA-N 314.341 2.490 30 50 DEEA Cc1cc(OCC(=O)O/N=C(\N)c2ccncc2)ccc1Cl 15837847 LHXFRAJOTQFEEW-UHFFFAOYSA-N 319.748 2.286 30 50 DEEA CN1CCN(CCSc2nc3c(cc2C#N)CCCC3)CC1 952994625 RUKQMQIGUIRVMC-UHFFFAOYSA-N 316.474 2.172 30 50 DEEA N#CC1(c2nc(-c3nccnc3-n3cccn3)no2)CCCC1 1776005442 BWNXRAMPVAKTPV-UHFFFAOYSA-N 307.317 2.048 30 50 DEEA C#CCCC1(CCNC(=O)[C@@H]2Cc3ccccc3N2C(C)=O)N=N1 2325887367 KSQXKNIOGPXOKS-INIZCTEOSA-N 324.384 2.046 30 50 DEEA N#Cc1c(N)n(-c2ccccc2)c(=O)c2cc([N+](=O)[O-])ccc12 3086301 AERZRUQHHWAPSI-UHFFFAOYSA-N 306.281 2.353 30 50 DEEA CC/C(=N\N=C1/NC(=O)[C@@H](CC(=O)O)S1)c1ccc(C)cc1 4844890 QTCDLRITKLUGQV-PBSOMRJOSA-N 319.386 2.171 30 50 DEEA COc1ccc(OC)c(C(=O)c2ccc(C(=O)NO)cc2)c1 22781664 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302.407 2.080 30 50 DEEA C#C[C@H](C)N(C)C(=O)N[C@H]1CCO[C@H]1c1ccc(F)c(F)c1 252537343 KYTUSCZSYYVKQM-LKTVYLICSA-N 308.328 2.458 30 50 DEEA N#Cc1ccccc1CN1CCN(Cc2ccccc2)C[C@@H](O)C1 95517739 SDCLPMOOSTWVML-HXUWFJFHSA-N 321.424 2.237 30 50 DEEA Cc1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1 245226534 AVKFOVRIWNSBHF-NQPNLIGDSA-N 306.365 2.382 30 50 DEEA N#Cc1ccccc1NC(=O)[C@H](CC(=O)O)NCc1ccccc1 4688974 WHBNARTTXRIRMW-INIZCTEOSA-N 323.352 2.130 30 50 DEEA C[C@H]1NN(C2=C(Cl)C(=O)c3ccccc3C2=O)C[C@@H](C)O1 4760457 XBKAWMMMRUDUDV-BDAKNGLRSA-N 306.749 2.087 30 50 DEEA N/C(=N\OC(=O)Oc1ccccc1)c1ccc([N+](=O)[O-])cc1 8573028 IRFQHCAHZRZYQF-UHFFFAOYSA-N 301.258 2.431 30 50 DEEA CCNc1ncc(-c2cc(-c3ccn(C)c3)nc(N)c2C#N)cn1 67934209 KIWMLVFSVYTMDQ-UHFFFAOYSA-N 319.372 2.430 30 50 DEEA O=C(O)CN(CC1CC1)C1CC(/N=C(/O)c2ccsc2)C1 328633126 LTDPDBOKLRMRRY-UHFFFAOYSA-N 308.403 2.380 30 50 DEEA Cc1nc(CN/C(O)=N/C[C@H]2CCCc3sc(C)nc32)no1 328629335 ORNGPPVAGNQNAV-SNVBAGLBSA-N 321.406 2.267 30 50 DEEA N#Cc1c(N)nc2c(c1-c1ccccc1)c(=O)nc1sccn12 19933090 DERDCLKYMBAWEE-UHFFFAOYSA-N 319.349 2.425 30 50 DEEA C=CCNCC[C@H]1CCC(=O)N1CCc1ccccc1OC 299775038 KKEDIEDPTIQEIL-MRXNPFEDSA-N 302.418 2.394 30 50 DEEA Cc1ccc([C@]2(C)CC(=O)N(C[C@H](C#N)CCC#N)C2=O)cc1 270448971 UDUYAVYBEDUFOI-KSSFIOAISA-N 309.369 2.455 30 50 DEEA N#Cc1nccn1Cc1cn(-c2ccc(F)c(Cl)c2)nn1 170074201 FAINGHKLZQHGRA-UHFFFAOYSA-N 302.700 2.176 30 50 DEEA CC(C)(C)C(=O)Nc1ncccc1B1OC(C)(C)C(C)(C)O1 169745909 JTGWGXPOGSUYCT-UHFFFAOYSA-N 304.199 2.365 30 50 DEEA CO[C@@H]1[C@H]2C[C@@H]3CN(/C(O)=N/[C@@H]4CCCc5c[nH]nc54)[C@@H]1[C@H]3C2 329301167 WCKFJAFUWVISRO-KTSCVPDNSA-N 316.405 2.056 30 50 DEEA CCOc1ccc([N+](=O)[O-])cc1[C@H]1NC(=O)NC(C)=C1C(C)=O 612561 LTQKBOUIRVTSIC-CQSZACIVSA-N 319.317 2.210 30 50 DEEA CS(=O)(=O)CCNc1cc(C(F)(F)F)c(F)cc1C#N 952880956 PNAMPIACJDZJJW-UHFFFAOYSA-N 310.272 2.173 30 50 DEEA CN1C(=O)C[C@@H](NCc2cccc(C#N)c2)[C@@H]1c1cccnc1 583616572 NREUIUXPZCRTQX-AEFFLSMTSA-N 306.369 2.015 30 50 DEEA Cc1ccc(S(=O)(=O)N/N=C2\CCn3cccc3C2)cc1 4533152 OYENCQDOEHDXLI-DTQAZKPQSA-N 303.387 2.077 30 50 DEEA Cn1cc(C#N)cc1C(=O)N1CCO[C@]2(CCc3ccccc32)C1 158231162 YDGSFOGUMYQJNL-LJQANCHMSA-N 321.380 2.211 30 50 DEEA C=CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cccc(OCC)c1 4113693 MPZOVNZIZWMXDQ-HNNXBMFYSA-N 316.357 2.442 30 50 DEEA N#CC1(C(=O)NC[C@@H]2CCCO[C@H]2c2cn[nH]c2)CCCCC1 600614184 MXJOWNXARBIVOX-DZGCQCFKSA-N 316.405 2.468 30 50 DEEA Cc1nn(C2CCOCC2)c(C)c1B1OC(C)(C)C(C)(C)O1 328578701 STYSUGRCCRUROI-UHFFFAOYSA-N 306.215 2.151 30 50 DEEA N#Cc1c[nH]c(C(=O)Nc2cccc(N3CCCNC3=O)c2)c1 176009590 BRGMUHKWBFGQPL-UHFFFAOYSA-N 309.329 2.058 30 50 DEEA N#Cc1cccc(N[C@H]2CCN(Cc3ccc(F)cc3)C2=O)n1 302727589 ORYODNBXNIPDBI-HNNXBMFYSA-N 310.332 2.305 30 50 DEEA Cc1nsc(N2CCC(N(C)c3cccnn3)CC2)c1C#N 241719960 QRDGMHNJMKALRF-UHFFFAOYSA-N 314.418 2.218 30 50 DEEA C=CCOCCCC(=O)NCCN(CC)C(=O)[C@H](C)CC=C 1875293776 BMWULTONDKBZEQ-OAHLLOKOSA-N 310.438 2.146 30 50 DEEA CN(C)C/C=C/C(=O)N[C@@H](c1cccc(C#N)c1)C(F)(F)F 1875376772 HWCBYAJJXINNPG-GBXSZLQWSA-N 311.307 2.396 30 50 DEEA Cn1cc(C[N@]2C[C@H]2COc2cccc(Cl)c2C#N)cn1 1875378649 IVHNXISOLKHNBQ-FKIZINRSSA-N 302.765 2.208 30 50 DEEA N#Cc1cc2n(n1)CCCN(C(=O)c1ccc3ccccn13)C2 2356169932 MEYVPAHDCOTVMQ-UHFFFAOYSA-N 305.341 2.054 30 50 DEEA CCN1CCN(c2oc(-c3ccc(OC)cc3)nc2C#N)CC1 4223030 UMVKJGUHUYFWKN-UHFFFAOYSA-N 312.373 2.364 30 50 DEEA COc1ccc(CCNC(=O)C#Cc2ccccc2)cc1OC 6726706 FLVYNKVXAOUUSD-UHFFFAOYSA-N 309.365 2.414 30 50 DEEA CC1(C)OB(c2cncc(CNCC(F)(F)F)c2)OC1(C)C 170021883 HBHDWFVCAGTJQN-UHFFFAOYSA-N 316.132 2.033 30 50 DEEA CCc1nc(/C(O)=N/[C@H](c2nc(C)no2)C2CCOCC2)co1 328612717 PLUAMWYSBURIIX-ZDUSSCGKSA-N 320.349 2.401 30 50 DEEA CC(C)(C)c1nnc(C(=O)N[C@H](CC#N)C(F)(F)F)s1 928803848 BZUBUJLKLCUIPL-ZCFIWIBFSA-N 306.313 2.410 30 50 DEEA COc1ccc(CNC[C@H]2CCO[C@@H]2c2cn[nH]c2)cc1C#N 888078038 FJJLTNLLJDJBGM-DYVFJYSZSA-N 312.373 2.157 30 50 DEEA N#C[C@@H](NC(=O)c1cncnc1)c1cccc(C(F)(F)F)c1 354732898 BJPHOVAYFOYTTD-GFCCVEGCSA-N 306.247 2.490 30 50 DEEA C[C@@H](C#N)N(C)S(=O)(=O)c1ccc(F)c(C(F)(F)F)c1 241701818 QLKWBCLLIPLGJB-ZETCQYMHSA-N 310.272 2.377 30 50 DEEA CO[C@@H]1CN(C(=O)[C@H](C#N)Cc2ccc(C#N)cc2)CC[C@@H]1C 281201222 MDNWXWGVFGMVGR-RRQGHBQHSA-N 311.385 2.124 30 50 DEEA C[C@@H](NC(=O)C1(C#N)CCCC1)c1ccc(OCC(=O)O)cc1 262961446 HZXSECTXSIJYPM-GFCCVEGCSA-N 316.357 2.411 30 50 DEEA C=C(C)COCCNC(=O)c1cc(F)cc2nc(S)[nH]c12 162331907 DZLVWDZJORMKDL-UHFFFAOYSA-N 309.366 2.313 30 50 DEEA C=CCO[C@@H]1OC[C@H](OC)[C@H](OCc2ccccc2)[C@H]1OC 257359136 YOWRVZQSDWJRIV-MWDXBVQZSA-N 308.374 2.161 30 50 DEEA N#CCN(c1ccccn1)S(=O)(=O)c1ccc2c(c1)CCC2 585129667 QXWZBLMYKSYOMD-UHFFFAOYSA-N 313.382 2.289 30 50 DEEA N#Cc1ccc2c(c1)C(=O)[C@@H](C#N)C(=O)N2Cc1ccccc1 1615616323 YAECUQXPPYFRSB-OAHLLOKOSA-N 301.305 2.428 30 50 DEEA CN=[S@]1(=O)CCC[C@]2(CCCN2C(=O)C#CC2CCC2)C1 2325775918 GCBHLRYJONTMEC-IERDGZPVSA-N 308.447 2.043 30 50 DEEA CCC[C@@H]1C[C@H]1N/C(=N/C)N1CCC(OC[C@@H]2CCCO2)CC1 86796288 JCCZRAOSJNQZLW-HYVNUMGLSA-N 323.481 2.410 30 50 DEEA N#Cc1cccc(C(=O)N2CCO[C@@H](CO)[C@@H]2c2ccccc2)c1 1857715784 IFNIPXSXLKEATI-ROUUACIJSA-N 322.364 2.133 30 50 DEEA O/C(=N/[C@@]1(Cc2ccc(Cl)cc2)CCOC1)N1CCOCC1 328767565 FRHLFXUFYVGONC-MRXNPFEDSA-N 324.808 2.288 30 50 DEEA N#Cc1ccc(N2C[C@@H]3OCCN(Cc4ccccc4)[C@@H]3C2)nc1 110682203 TZJZMUHFRLOCKJ-MSOLQXFVSA-N 320.396 2.043 30 50 DEEA C=CCNC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1 4867475 WMWQJXFVIMJXAE-UHFFFAOYSA-N 322.430 2.085 30 50 DEEA O=C(CCn1cncn1)N(CC#Cc1ccccc1)C1CCCC1 55054560 YJRYGRNORJMHNF-UHFFFAOYSA-N 322.412 2.491 30 50 DEEA C[Si](C)(C)CCC/N=C(/O)C1CCN(S(C)(=O)=O)CC1 328592228 SZDRYBZAKNGSAS-UHFFFAOYSA-N 320.531 2.343 30 50 DEEA COCc1cc(N=C(O)N2CC=C(C(F)(F)F)CC2)ncn1 329109765 GAZIMEOJJSTUPJ-UHFFFAOYSA-N 316.283 2.363 30 50 DEEA C=CC[C@]1(CO)CCCN(C2CCN(C(=O)C3CCC3)CC2)C1 91616564 VYJPBQMUXYNRMT-IBGZPJMESA-N 320.477 2.428 30 50 DEEA C#CCN1CCC(N[C@H](C)C23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)CC1 952959744 UGIIBHGDNAXDSP-PQLJQCGPSA-N 316.489 2.393 30 50 DEEA C=CCNC(=O)[C@@H](C)N1c2cccc3cccc(c23)S1(=O)=O 5000684 MWKNOTJEJNJZND-LLVKDONJSA-N 316.382 2.039 30 50 DEEA N#Cc1ccc(Cn2cc(C(=O)C(N)=O)c3ccccc32)cc1 4708685 MVRZZMOCPSUIHA-UHFFFAOYSA-N 303.321 2.229 30 50 DEEA C=C(C)C[C@H](C)C(=O)N[C@@H]1C[C@H](C(=O)OC(C)(C)C)C[C@H]1O 585126933 LSHDXNMIEBOCNF-IGQOVBAYSA-N 311.422 2.186 30 50 DEEA Cc1noc(CCC/N=C(/O)N2CCC[C@H](C(F)(F)F)C2)n1 330493016 QFJIVJJURYTORJ-JTQLQIEISA-N 320.315 2.499 30 50 DEEA CC#CC(=O)N(Cc1ccc(C(=O)NC)cc1)Cc1ccco1 1875363025 QWRYYBCGRZUGEA-UHFFFAOYSA-N 310.353 2.191 30 50 DEEA CC(=O)C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1ccc(F)cc1 381153 BLHYSNPAYNPXQX-HIFRSBDPSA-N 319.332 2.289 30 50 DEEA N#Cc1ccccc1CN1CCN(Cc2ccccc2)C[C@H](O)C1 108267409 SDCLPMOOSTWVML-FQEVSTJZSA-N 321.424 2.237 30 50 DEEA Cc1cc(C)c(C#N)c(-c2ccc(C(=O)N3CC[C@@H](O)C3)cc2)n1 426428818 DWXDQRAGNMYKDW-MRXNPFEDSA-N 321.380 2.444 30 50 DEEA CC1(C)CN(c2nccc(C#N)n2)C[C@H](COc2ccccc2)O1 296703231 FHGORCQEBDQHAR-MRXNPFEDSA-N 324.384 2.411 30 50 DEEA C[C@]1(C#N)CCCN(C(=O)CCC(=O)N2CCCCCC2)C1 670454180 SINBEBNJCWSCLZ-QGZVFWFLSA-N 305.422 2.321 30 50 DEEA C[C@@H]1OCC[C@@H]1N/C(O)=N/C[C@H]1CCO[C@@H]1c1ccccc1 328624421 JWCLREYUKKCGEG-DRPJVOAASA-N 304.390 2.445 30 50 DEEA O/C(=N/C[C@H]1CCCCN1C1CC1)c1cnc2nccnc2c1 329933813 BSPADNZNHLFOKE-CQSZACIVSA-N 311.389 2.346 30 50 DEEA Cc1cc(C)n(C[C@@H]2CCCCN2C(=O)c2c[nH]c(C#N)c2)n1 375033751 BBYVPZLUJFIEGI-INIZCTEOSA-N 311.389 2.395 30 50 DEEA CC#CC(=O)NCCCc1cc2c(OC)cc(OC)cc2[nH]1 278379078 MWXPOUUDSISVTF-UHFFFAOYSA-N 300.358 2.257 30 50 DEEA CC(C)(O)C#Cc1ccc(C(=O)N2CC[C@@H](O)CC(C)(C)C2)o1 1506423282 VLGLKKTXLGPMJM-CYBMUJFWSA-N 319.401 2.025 30 50 DEEA COc1cc([N+](=O)[O-])ccc1N/C(N)=N\c1nc(C)cc(C)n1 19790927 PBQPBKQXIOQFIV-UHFFFAOYSA-N 316.321 2.069 30 50 DEEA CC(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1ccccc1Cl 19882019 UUJWDJTXUIYDQR-AWEZNQCLSA-N 322.792 2.186 30 50 DEEA CC(C)c1ccc(OCC(=O)NCC23CC(C#N)(CO2)C3)cc1 1875290309 RJFHDNCQGWMDRF-UHFFFAOYSA-N 314.385 2.378 30 50 DEEA C#C[C@@]1(O)CCC[C@@H](NC(=O)Nc2cnc(F)c(Cl)c2)C1 2325781848 UQDVZWLFLMVUPD-YMTOWFKASA-N 311.744 2.303 30 50 DEEA C#CCCC1(CCNC(=O)c2ccc([C@H]3CCCO3)nn2)N=N1 2325900126 LWJPUDONSSYWBG-CQSZACIVSA-N 313.361 2.024 30 50 DEEA Cc1ccc(C(=O)N2CCN[C@H](c3cccnc3)C2)cc1C#N 367105715 GJGWDZCIJGSXND-KRWDZBQOSA-N 306.369 2.048 30 50 DEEA COc1ccc(-c2cn(C)c3c(C#N)cnn23)cc1CN(C)C 2325776806 BDNHSSIVBZTWHP-UHFFFAOYSA-N 309.373 2.282 30 50 DEEA CC(=O)Nc1ccc(N2CCn3c2cc(C)c(C#N)c3=O)cc1 357950 HCFCONVRPKAOAR-UHFFFAOYSA-N 308.341 2.139 30 50 DEEA N#Cc1ccc(CN2C[C@H](CO)[C@H](CN3CCCCC3)C2)cc1 91603969 ODGYXPYESSTXJV-RTBURBONSA-N 313.445 2.084 30 50 DEEA N/C(Cc1ccc([N+](=O)[O-])cc1)=N/OC(=O)c1ccccc1F 18173037 SHSNAHBZFLWRPN-UHFFFAOYSA-N 317.276 2.406 30 50 DEEA CC#CC(=O)NC[C@@H]1[C@@H](C2CC2)CCN1C(=O)OC(C)(C)C 1875370895 HTODIXSGQRNIBV-ZIAGYGMSSA-N 306.406 2.162 30 50 DEEA CC1(C)OB(c2cc(Cl)cn3c([N+](=O)[O-])cnc23)OC1(C)C 170004705 ZSQCWDKTTXERSE-UHFFFAOYSA-N 323.545 2.195 30 50 DEEA CC1(C)OB(c2cccc(-c3nnsc3N)c2)OC1(C)C 170007822 LIUFEPWPPDIDJD-UHFFFAOYSA-N 303.196 2.087 30 50 DEEA C/N=C(C(=N\Nc1ccc(Cl)cc1)/[N+](=O)[O-])\N1CCCC1 5621366 GSQOMBLEHJMZTF-AYCYWLMJSA-N 309.757 2.466 30 50 DEEA CCn1nccc1[C@@H]1OCC[C@H]1/C(O)=N/[C@@H](C)Cn1cccn1 328623509 JGHIQFIMEQVDEP-GZBFAFLISA-N 317.393 2.222 30 50 DEEA Cn1ccnc1[C@@H]1CCCN(c2nc3ccccn3c2C#N)C1 365552749 WMDLUSVCGNOZNW-CYBMUJFWSA-N 306.373 2.323 30 50 DEEA C[C@H]1CCCCN1C1CN(Cc2cc(C#CCO)cs2)C1 828644539 AVBVBZGXFSTUJY-AWEZNQCLSA-N 304.459 2.151 30 50 DEEA C=CCn1cc(CN2C[C@@H](Cc3cc(C)no3)[C@@H](OC)C2)cn1 1704353157 AWMKPMZFAPDZRF-WBVHZDCISA-N 316.405 2.055 30 50 DEEA Cc1ccnc(N2CCC[C@@H]2c2ccc(N(C)C)nn2)c1C#N 591614066 TUQOEBZXRJBFKX-OAHLLOKOSA-N 308.389 2.459 30 50 DEEA C#CCCC1(CCC(=O)NCc2cccc(-n3ccnc3)n2)N=N1 2325899985 HCFBJRXZFVNQTA-UHFFFAOYSA-N 322.372 2.239 30 50 DEEA CCN(C(=O)CSc1ncc(C#N)c(N)n1)c1ccccc1 4842326 FOTTWGDWIVISKY-UHFFFAOYSA-N 313.386 2.076 30 50 DEEA COc1ccnc(CN2CC[C@H](n3ccc(N=C(C)O)n3)C2)c1 328616615 BWDUQOJFENOLOT-AWEZNQCLSA-N 315.377 2.342 30 50 DEEA CN1CCCN(c2ncccc2CNc2ncccc2C#N)CC1 67771604 NOEIBFMDPXKGSK-UHFFFAOYSA-N 322.416 2.102 30 50 DEEA N#Cc1ccc(N2C[C@@H]3COc4ccccc4C[C@]3(CO)C2)nc1 247654059 OLRVWCKASZEVRK-VQIMIIECSA-N 321.380 2.003 30 50 DEEA COc1ccc(C(=O)O/N=C(\N)c2ccccc2)c(OC)c1 18172961 QPFMMJLXNBJTPA-UHFFFAOYSA-N 300.314 2.181 30 50 DEEA biogenic Cc1cc([N+](=O)[O-])cc2c1N(C)C(=O)/C2=N\Nc1ccccn1 4458473 LELVMJILFANAJF-AQTBWJFISA-N 311.301 2.091 30 50 DEEA C#CCCC1(CCC(=O)N2CCC[C@H]2c2nc(C)no2)N=N1 952881558 NSZRGOLAZWLERE-LBPRGKRZSA-N 301.350 2.397 30 50 DEEA C#CCCC1(CCC(=O)NC2CN(C3CCCCC3)C2)N=N1 2325892833 INFUYISNNURTMG-UHFFFAOYSA-N 302.422 2.475 30 50 DEEA O[C@]1(C(F)(F)F)OCCN=C1C(F)(F)C(F)(F)C(F)F 2963098 XWZCPKQZHALANG-ZETCQYMHSA-N 319.123 2.244 30 50 DEEA Cc1ccc(CC(=O)O/N=C(\N)c2ccc([N+](=O)[O-])cc2)cc1 4985644 YNEDEIYSJQSRQH-UHFFFAOYSA-N 313.313 2.309 30 50 DEEA O=C(O)c1ccccc1NC1=CC(=O)c2c(O)cccc2C1=O 101086425 GJCKCQRHMNIWGO-UHFFFAOYSA-N 309.277 2.465 30 50 DEEA COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c(Cl)cc1O 170004137 LJPKSGGWHUOSLU-UHFFFAOYSA-N 312.558 2.131 30 50 DEEA CN1CCN(Cc2ccccc2Oc2cccc(C#N)n2)CC1 67472736 GJMOBNXRSIYNQF-UHFFFAOYSA-N 308.385 2.493 30 50 DEEA CC(O)=Nc1ccn([C@H]2CCN(c3ncc(Cl)cn3)C2)n1 328610265 HEEVUTYJIAPENC-NSHDSACASA-N 306.757 2.386 30 50 DEEA CN1CCN(CC2CCN(Cc3ccccc3C#N)CC2)CC1 215698389 UULCAXCBLFEGQH-UHFFFAOYSA-N 312.461 2.018 30 50 DEEA Cn1ccnc1[C@H]1CCN(C(=O)C2(c3ccc(C#N)cc3)CC2)C1 372502071 JAZXEEFVTRJKTR-HNNXBMFYSA-N 320.396 2.339 30 50 DEEA C[C@]1(O)CCOC[C@@H]1[C@@H]1CCCN1Cc1ccccc1C#N 284581284 IJYQXULLNUOCRF-SQNIBIBYSA-N 300.402 2.310 30 50 DEEA CN(C[C@@H]1CCCN(C)[C@H]1c1ccnn1C)c1ccc(C#N)nc1 284820725 JNTJDCXZPUGPQR-KBXCAEBGSA-N 324.432 2.206 30 50 DEEA N#Cc1ccc(Br)c(Cn2nnc(C3CC3)n2)c1 191682454 PVZQTUQFUPTUFM-UHFFFAOYSA-N 304.151 2.233 30 50 DEEA CC(O)=Nc1ccn([C@@H]2CCN(c3ncc(C)c(C)n3)C2)n1 328610138 GOJKPVCIRRCKJO-CYBMUJFWSA-N 300.366 2.349 30 50 DEEA C#C[C@H](Cc1ccc(F)cc1F)N(C)C(=O)/C=C/CN(C)C 1875376743 GZPKAIVASSUWLH-LQYUOIDQSA-N 306.356 2.085 30 50 DEEA C=CCOc1ccc(CN2CCNC(=O)[C@H]2C)c(OCC=C)c1 55225280 HPOKTLQMKWJPLZ-CQSZACIVSA-N 316.401 2.137 30 50 DEEA CCO[C@H]1CCCN([C@@H](C(=O)OC)c2cccc(C#N)c2)C1 229862164 VNZOOXNRVODOMR-JKSUJKDBSA-N 302.374 2.273 30 50 DEEA CC(C)(CNc1nc2c(cc1C#N)CCCC2)N1CCOCC1 291958939 DELGKLUKNCNIKM-UHFFFAOYSA-N 314.433 2.355 30 50 DEEA O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1ccc(F)cc1)[C@@H]1C[C@@H]31 252428585 ODCVGMSMXQKDGK-SVABIKKMSA-N 310.328 2.213 30 50 DEEA C=C(C)C[C@@H](C)C(=O)N[C@H](Cc1ccccc1O)C(=O)OC 585128099 RSPOWAHPBMMEES-TZMCWYRMSA-N 305.374 2.195 30 50 DEEA O=C(NC1(Cc2ccc(F)cc2Cl)CCOCC1)[C@@H]1CO1 1875372287 BQQKBENXIIFOHX-ZDUSSCGKSA-N 313.756 2.086 30 50 DEEA CC(=O)N1C[C@H](Nc2ncccc2C#N)CC[C@@H]1C(F)(F)F 886039212 WSWBGYPWFIHPIT-VXGBXAGGSA-N 312.295 2.307 30 50 DEEA Cc1cc(=N[C@H]2CCOC3(CCOCC3)C2)[nH]c(C)c1C#N 2356142161 HAVFOAZNVQBHOO-AWEZNQCLSA-N 301.390 2.132 30 50 DEEA C#CCOc1c(I)cc(C#N)cc1OC 6700708 MTBOSXIZRNFJRB-UHFFFAOYSA-N 313.094 2.183 30 50 DEEA C[C@](C#N)(NC(=O)CN1CCc2cc(F)c(F)cc21)C1CC1 603879646 URUWXTPPGHGDLS-MRXNPFEDSA-N 305.328 2.136 30 50 DEEA CN([C@](C)(C#N)C1CC1)S(=O)(=O)c1cccc2nsnc12 194816364 VVKFDKBOPOLORK-CYBMUJFWSA-N 322.415 2.004 30 50 DEEA Cc1cc(C(=O)N2CCN(CC#N)CC2)ccc1Br 122800260 FRPIUAKVLIVZEH-UHFFFAOYSA-N 322.206 2.039 30 50 DEEA COc1cnc(C)cc1C(=O)N1CCc2c(cnc(C)c2C#N)C1 1857670303 GNGDQJAWECMUMI-UHFFFAOYSA-N 322.368 2.172 30 50 DEEA O/C(Cc1ccoc1)=N/C[C@@H]1C[C@H](F)CN1c1cccnn1 328620781 ACJNZCMBICJURW-STQMWFEESA-N 304.325 2.186 30 50 DEEA COc1cc(N2CCN(c3cccc(C#N)n3)CC2)ccc1F 253393033 OMJKDIZOCYOHSE-UHFFFAOYSA-N 312.348 2.428 30 50 DEEA Cc1nsc(NC(=O)N[C@@H]2C[C@H](C)n3ccnc32)c1C#N 333802664 DPODHVXOHVFRCJ-OIBJUYFYSA-N 302.363 2.347 30 50 DEEA CC1(C)OB(c2cnc(OCc3ccccc3)nc2)OC1(C)C 169904875 QEAOMIPVGHEIFT-UHFFFAOYSA-N 312.178 2.355 30 50 DEEA in-vitro Cc1nn(C)c(C)c1CN(C(=O)c1ccc(C#N)nc1)C1CC1 1506413778 KYMUKXKDUPAVCF-UHFFFAOYSA-N 309.373 2.108 30 50 DEEA Cc1noc(C)c1CN1CC[C@H](NC(=O)c2cccc(C#N)c2)C1 169751685 DIDQUUOOPWDURY-INIZCTEOSA-N 324.384 2.167 30 50 DEEA CC(C)c1nc([C@@H]2CN(c3cc(C#N)ncn3)C[C@H]2C2CC2)n[nH]1 1775985247 NHVKUWYREKAQIN-UONOGXRCSA-N 323.404 2.220 30 50 DEEA Cc1cc(C#N)nc(N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)n1 225537374 NHDPSEYNMCGGPN-NSHDSACASA-N 316.386 2.233 30 50 DEEA CC[C@@H](C)N(CC#Cc1ccccc1)C(=O)c1c[nH]c(=O)cn1 65394924 IBIKDKLYBBKJJK-CQSZACIVSA-N 309.369 2.062 30 50 DEEA Cc1nc([C@@H](C)NC(=O)Cn2c(C)c(C#N)c3ccccc32)n[nH]1 67712608 CCZKQBJIVWYIBI-SNVBAGLBSA-N 322.372 2.125 30 50 DEEA CCOc1ccc(NC(=O)N[C@H]2CC[C@H](O)CC2)cc1C#N 243901847 BETLLTJRCAITQX-MQMHXKEQSA-N 303.362 2.382 30 50 DEEA C#CCOCCc1nc(-c2cc(Cl)c3c(c2)OCCO3)no1 761412197 VYPRKRUBXJWGDY-UHFFFAOYSA-N 320.732 2.354 30 50 DEEA CC[C@H](CC#N)N[C@H](C)[C@H]1COCCN1C(=O)OC(C)(C)C 1615612804 BBEXQDOPFFHSNT-MGPQQGTHSA-N 311.426 2.293 30 50 DEEA CCn1nnc2cc(Cn3nc(C4CC4)c(C#N)c3N)ccc21 1875304896 YQILWJCKCXMGHL-UHFFFAOYSA-N 307.361 2.027 30 50 DEEA N#Cc1ccc(N2CCN3CCOC[C@@H]3C2)cc1C(F)(F)F 371807864 DPLOWQGMCVVCPG-ZDUSSCGKSA-N 311.307 2.098 30 50 DEEA N#Cc1ccc(F)c(CNC(=O)c2cc([N+](=O)[O-])ccc2N)c1 187865639 FSSLGFXDKMFWLA-UHFFFAOYSA-N 314.276 2.118 30 50 DEEA Cn1nc2c(c1NC(=O)c1cc(F)cc(C#N)c1)CSC2 1506408370 XSUKGBFEHSWXJQ-UHFFFAOYSA-N 302.334 2.430 30 50 DEEA C#CCCC1(CCC(=O)N2CCc3ccc(C#N)nc3CC2)N=N1 1875368897 DKATZLRZNYTQOX-UHFFFAOYSA-N 321.384 2.236 30 50 DEEA N#Cc1nc(-c2cccc3ccccc23)oc1N(CCO)CCO 2050024777 MWPWKAQPCRVLGA-UHFFFAOYSA-N 323.352 2.157 30 50 DEEA C=CCN/C(CCC)=C1\C(=O)CC(C)(C)[C@H](C(=O)OC)C1=O 100471684 UOYWHADKLKFZGO-CMPYXILNSA-N 307.390 2.174 30 50 DEEA Cc1occc1/C(O)=N/C[C@@H]1C[C@H](F)CN1Cc1cncnc1 328647601 UCIHYNCDBYKQOL-KBPBESRZSA-N 318.352 2.295 30 50 DEEA Cc1ccc(S(=O)(=O)N/N=C\c2ccc([N+](=O)[O-])o2)cc1C 15934351 GPZDGEOIKJHCPF-ZSOIEALJSA-N 323.330 2.117 30 50 DEEA COC(=O)Cc1cc(Cl)ccc1B1OC(C)(C)C(C)(C)O1 206184439 BVPDRQOCMWOXOV-UHFFFAOYSA-N 310.586 2.355 30 50 DEEA N#C[C@@H](CC1CC1)C(=O)NCC(=O)Nc1ccc(Cl)cc1 170595783 GVUROASCESMEMO-LLVKDONJSA-N 305.765 2.335 30 50 DEEA O=C(C1CC1)N1CCC[C@@H](/C(O)=N/Cc2noc(C3CC3)n2)C1 328938754 GUZJGACBRJYSDW-GFCCVEGCSA-N 318.377 2.052 30 50 DEEA C[C@@H]1CCCCN1C1CN(Cc2ccc(C#CCO)s2)C1 67771307 JFNFKECAHOCENG-CQSZACIVSA-N 304.459 2.151 30 50 DEEA CCn1cc([C@H]2OCC[C@@H]2N/C(O)=N/[C@@H]2C=CCCC2)cn1 328631892 RNSKSSDBFGGSKB-QLFBSQMISA-N 304.394 2.345 30 50 DEEA C[C@H](Oc1cccc(C#N)c1)C(=O)N1CCO[C@H]2CCCC[C@H]21 230260788 FZUPAIRFKLTQMK-XKQJLSEDSA-N 314.385 2.496 30 50 DEEA Cc1noc([C@H]2CCCN2Cc2cc(C#CCO)cs2)n1 828644575 FZWUBNCQDRDTJA-CQSZACIVSA-N 303.387 2.120 30 50 DEEA C(#Cc1cn[nH]c1)c1ccc(CN[C@@H]2CCc3c[nH]nc3C2)cc1 1775985330 REDZBZPSLHQBFB-GOSISDBHSA-N 317.396 2.180 30 50 DEEA CC1(C)OB(c2ccc([N+](=O)[O-])c(N3CCCC3)c2)OC1(C)C 170003152 JRLLJFDMDPYIRS-UHFFFAOYSA-N 318.182 2.494 30 50 DEEA C=CCn1cc([C@@H]2CC(=O)Nc3[nH]nc(-c4cccnc4)c32)cn1 65381215 WZRFPWAIVFXWFC-ZDUSSCGKSA-N 320.356 2.328 30 50 DEEA CCN(CCC#N)C(=O)CN1CCC[C@@H]1[C@H]1CCCC[C@]1(C)O 336927778 YKCFXXUTNDSNHK-NUJGCVRESA-N 321.465 2.154 30 50 DEEA COc1cc(OC)c2c(c1)C(=O)C(=O)C1=C(C)CCO[C@]12OC 238777368 VAGOQBYFFZTKCA-QGZVFWFLSA-N 318.325 2.005 30 50 DEEA biogenic CC1(C)CCCN(C(=O)c2cccc([N+](=O)[O-])c2O)[C@@H]1C#N 277506493 KPSRYNWVKZPPNH-GFCCVEGCSA-N 303.318 2.455 30 50 DEEA COc1ccc2c(c1)CN(CC(=O)N[C@@](C)(C#N)C(C)C)CC2 170593148 WSRADXDHPIGMOZ-SFHVURJKSA-N 315.417 2.108 30 50 DEEA C[C@@H](CC(=O)NS(=O)(=O)CC1(C#N)CC1)c1ccccc1F 793204116 OVZHSIPFZGCTDV-NSHDSACASA-N 324.377 2.069 30 50 DEEA Cc1cccc(C/N=C(/O)[C@@H]2CCO[C@H]2c2ccnn2C)n1 328615309 ATFVTASJWZVICK-UKRRQHHQSA-N 300.362 2.358 30 50 DEEA C#CCCC1(CCC(=O)N2CC[C@@H](N(C)C)CC23CC3)N=N1 1875385223 OVMXCRMQAIBEKG-CQSZACIVSA-N 302.422 2.427 30 50 DEEA Cc1ccc(C2=NN(C(=O)CC#N)[C@@](O)(C(F)(F)F)C2)cc1 4487013 FEXHTXRDXCDELH-ZDUSSCGKSA-N 311.263 2.096 30 50 DEEA COC(=O)[C@@H]1C(=O)/C(=C\Nc2ccccc2)C(=O)CC1(C)C 100671850 NEUPJYPNCIZVOQ-HCYCVZQXSA-N 301.342 2.340 30 50 DEEA C=CCn1cc(CN2CCN(C(=O)C(C)(C)C)CC2)c(C)n1 55326584 MZJSSLGJKIHRMY-UHFFFAOYSA-N 304.438 2.068 30 50 DEEA N#Cc1ncccc1N1CCC[C@@H](Cc2nnc3ccccn23)C1 377971707 NZLDAHUNWVALNN-AWEZNQCLSA-N 318.384 2.455 30 50 DEEA CC(C)=CCO[C@H]1CCOC[C@H]1NC(=O)c1ccc(C#N)cc1 222954575 FJJSUYKRRGDLBB-SJORKVTESA-N 314.385 2.428 30 50 DEEA CCOC(=O)CC(=O)CS/C(=N\C#N)Nc1ccccc1 5796032 GIIVUIXKQLPKPX-UHFFFAOYSA-N 305.359 2.191 30 50 DEEA CCn1cc([C@H]2OCC[C@@H]2N/C(O)=N/C[C@@H]2CCCS2)cn1 328644899 ZNBUJXSOFLVMRJ-MELADBBJSA-N 324.450 2.132 30 50 DEEA CN(CCOc1ccccc1C#N)C[C@H]1CCc2nccn2C1 328621106 AFZKINYMYQVVPY-OAHLLOKOSA-N 310.401 2.328 30 50 DEEA CCc1noc([C@H](C)N2CC[C@H](n3ccc(N=C(C)O)n3)C2)n1 328624742 KDEWQOUDKHNZHH-JQWIXIFHSA-N 318.381 2.444 30 50 DEEA CO[C@H](C)C(=O)N1CCC[C@@H](C/N=C(/O)c2ccccc2)C1 331133992 UGBPSABALZPCTI-KGLIPLIRSA-N 304.390 2.265 30 50 DEEA Cc1ncc2n1C[C@H](C(=O)NC1(c3cccc(C#N)c3)CC1)CC2 408521922 AKWSBPWGJUZSIZ-OAHLLOKOSA-N 320.396 2.431 30 50 DEEA C[C@H]1CN(C2CCOCC2)CCN1Cc1ccc(F)c(C#N)c1 278768828 WJSGBZNBZSLVFI-AWEZNQCLSA-N 317.408 2.382 30 50 DEEA C=CCCC[C@H](NCCCS(C)(=O)=O)[C@@]1(C)CCCO1 1616041448 SBGJZHMRVAKFFH-LSDHHAIUSA-N 303.468 2.305 30 50 DEEA Cc1nnc2n1C[C@@H](CNc1nc3c(cc1C#N)CCCC3)C2 1772709823 NRTFWUMGECWHBP-GFCCVEGCSA-N 308.389 2.016 30 50 DEEA COc1ccc(/C=N/Nc2nc(=O)c(-c3ccccc3)n[nH]2)cc1 13154669 RZSLZEADLGKCBD-WOJGMQOQSA-N 321.340 2.287 30 50 DEEA C#CCCC1(CCNC(=O)c2ccc(=NCC3CC3)[nH]c2)N=N1 2325891128 RZUZQWTXGDEDMT-UHFFFAOYSA-N 311.389 2.021 30 50 DEEA COc1cccc([C@H]2CC(=O)N(N(C)C)C3=C2C(=O)CCC3)c1 1429621 JMAWUWRWUJAFIU-CQSZACIVSA-N 314.385 2.495 30 50 DEEA CCCc1noc(CN2CC[C@@H](n3ccc(N=C(C)O)n3)C2)n1 328638455 WKHPDHOQQPLFTI-GFCCVEGCSA-N 318.381 2.274 30 50 DEEA C[C@]1(O)CCOC[C@@H]1[C@H]1CCCN1Cc1ccc(C#N)cc1 284785361 YPOGMYXZVVHUCS-KURKYZTESA-N 300.402 2.310 30 50 DEEA N/C(=N\OC(=O)Cc1c(F)cccc1Cl)c1ccccn1 5092719 KUOUHIHXCIIAEI-UHFFFAOYSA-N 307.712 2.280 30 50 DEEA CO[C@@H]1[C@H]2C[C@@H]3CN(/C(O)=N/[C@@H]4CCCc5c[nH]nc54)[C@H]1[C@H]3C2 329301168 WCKFJAFUWVISRO-ZNOBHYIQSA-N 316.405 2.056 30 50 DEEA CCS[C@@H](C)c1noc(Cn2c(C)nc(C#N)c2C#N)n1 135485050 BGZOHXGJAXJXEZ-QMMMGPOBSA-N 302.363 2.180 30 50 DEEA C#CCCC1(CCN2C(=O)N[C@@](C)(c3ccccc3)C2=O)N=N1 2325891629 RRRLTJXMKXFCII-INIZCTEOSA-N 310.357 2.419 30 50 DEEA CC1(C)OB(c2ccc(C3(C(=O)O)CCC3)cc2)OC1(C)C 170004957 RYIZWHVOYGJTIN-UHFFFAOYSA-N 302.179 2.492 30 50 DEEA Cc1[nH]c(CN2CCN(Cc3cccc(O)c3)CC2)cc1C#N 584900500 NYNGWLRXGBLSKI-UHFFFAOYSA-N 310.401 2.218 30 50 DEEA COC(=O)c1cc2c(cc1B1OC(C)(C)C(C)(C)O1)CCC2 1875389782 DCTICPASAMFENZ-UHFFFAOYSA-N 302.179 2.261 30 50 DEEA C[C@@H](Nc1cc(C#N)ccc1[N+](=O)[O-])C(=O)NCc1ccco1 302227344 WUULQKRIUKRITH-SNVBAGLBSA-N 314.301 2.176 30 50 DEEA CO[C@@H]1C[C@@H](c2ncc[nH]2)N(C(=O)c2ccc(CC#N)cc2)C1 591682942 UARNFYIARKHQJH-CABCVRRESA-N 310.357 2.078 30 50 DEEA C[C@@H]1SC(/N=C/c2ccc(Br)cc2)=NNC1=O 4531429 GJRZCFSIELGOPP-PQHBYJLHSA-N 312.192 2.391 30 50 DEEA COc1cccc(/C=C2/SC(=S)NC2=O)c1OCC#N 2910320 UFRRMTWZHREDIA-JXMROGBWSA-N 306.368 2.086 30 50 DEEA Cc1cc(=O)[nH]c(N/N=C/c2ccc(Br)cc2)n1 8742071 JIQZFZJPOQASTQ-VGOFMYFVSA-N 307.151 2.287 30 50 DEEA C#CCCC1(CCC(=O)N[C@@H]2C[C@H](N(C)C)C23CCC3)N=N1 1875382411 ZUOOVWNZSRBWEX-KGLIPLIRSA-N 302.422 2.331 30 50 DEEA Cn1cncc1[C@@H]1C[C@H](NC(=O)C2(C#N)CCCCC2)CCO1 276345373 QUNUTSLHJLWRQO-HIFRSBDPSA-N 316.405 2.230 30 50 DEEA Cn1nccc1[C@@H]1OCC[C@H]1CNc1nc2ccccn2c1C#N 278694471 HUYMAACNAUBMFZ-BLLLJJGKSA-N 322.372 2.129 30 50 DEEA CCc1nn(Cc2cccc3c2CCOC3)c(=O)c(C#N)c1CC 601077549 UUGQEDCVVLEROS-UHFFFAOYSA-N 323.396 2.361 30 50 DEEA Cn1cc(C#N)cc1C(=O)N1CCC[C@@H](C(=O)c2ccccn2)C1 1506403592 CQOGTOLDIMBSGN-CQSZACIVSA-N 322.368 2.027 30 50 DEEA Fc1cc(F)cc(N/C(S)=N\CCCN2CCOCC2)c1 13521087 LTKBUDCRYXMJJF-UHFFFAOYSA-N 315.389 2.385 30 50 DEEA CC1(C(=O)N2CCC(/C(O)=N/Cc3ccccc3)CC2)COC1 329323629 VFPQOHXRWIXXJJ-UHFFFAOYSA-N 316.401 2.418 30 50 DEEA CCc1nc(/C(O)=N/[C@H]2CCO[C@@H]2c2c(C)nn(C)c2C)co1 328612981 QMGUQAGXMIKARS-NHYWBVRUSA-N 318.377 2.422 30 50 DEEA C=CCc1cc(CNCCN2CCC[C@@H](CO)C2)ccc1OC 952961348 HVXPJQAZQYKJSR-QGZVFWFLSA-N 318.461 2.218 30 50 DEEA C[C@H](C#N)CN(C)c1ccc(C(=O)NC2CC2)cc1[N+](=O)[O-] 271683859 ZONOKBJVKZMEEB-SNVBAGLBSA-N 302.334 2.083 30 50 DEEA CCn1ccnc1[C@H]1OCC[C@@H]1NCc1cc(C#N)cs1 328621378 AJSFTDFHQBUWTL-KBPBESRZSA-N 302.403 2.456 30 50 DEEA CC(=O)N1C[C@H](Nc2ccc(C#N)nc2)CC[C@H]1C(F)(F)F 886065993 DRKRJRXSQUVMAY-OLZOCXBDSA-N 312.295 2.307 30 50 DEEA C#CCCC1(CCNC(=O)c2c(C)nn3c(C)cc(C)nc23)N=N1 2325890909 BZUIPBOSDVGDKC-UHFFFAOYSA-N 324.388 2.350 30 50 DEEA C#CCOc1ccc(C(=O)N2CCC(C(=O)OCC)CC2)cc1 6746653 CLSHHTGORGCWCK-UHFFFAOYSA-N 315.369 2.114 30 50 DEEA N#Cc1cc(F)ccc1CN1CCOC[C@@H]1[C@@H]1CCC[C@@H]1O 331890803 GKZZYVJHVPKHBK-BBWFWOEESA-N 304.365 2.059 30 50 DEEA N#Cc1ccc2c(c1)CCC[C@@H]2NC[C@H]1CCCS1(=O)=O 1616017826 WACZRGLDHNPYAE-ZBFHGGJFSA-N 304.415 2.102 30 50 DEEA C=CCNC(=O)c1nnn(-c2ccc(OC)c(Cl)c2)c1C 12274012 OPOMRFUKYCJKKF-UHFFFAOYSA-N 306.753 2.154 30 50 DEEA C=CCOCC(=O)N(Cc1ccsc1)[C@@H]1CC12CCNCC2 435566484 WDTYNXIXJNRATA-OAHLLOKOSA-N 320.458 2.421 30 50 DEEA COc1cc(CCN=C2NC[C@@H]3CCCCN23)cc(OC)c1 2325863638 QNYCMGSDAGVFCQ-AWEZNQCLSA-N 303.406 2.060 30 50 DEEA C#CCCC1(CCNC(=O)c2cc(-c3cccnc3)n(C)n2)N=N1 2325887386 MWOYRFQAIAETGC-UHFFFAOYSA-N 322.372 2.178 30 50 DEEA C=CCOCCCC(=O)Nc1nnc(-c2cn[nH]c2C)s1 225447794 WXIAJACZAKPMHT-UHFFFAOYSA-N 307.379 2.158 30 50 DEEA CC(=O)N[C@@H]1CN(c2cccc(C#N)n2)C[C@H]1c1ccc(C)cc1 77408215 ISEDBOMQHLPDOD-ZWKOTPCHSA-N 320.396 2.370 30 50 DEEA COC1(CC(=O)Nc2cnn(-c3ncccc3C#N)c2)CCC1 373625719 WMAWWNSJNOYSAJ-UHFFFAOYSA-N 311.345 2.037 30 50 DEEA C=CCN1CC2(CCC1=O)CCN(C(=O)N[C@@H](C)CC)CC2 91493574 JDOBKZUPDRMQNO-AWEZNQCLSA-N 307.438 2.385 30 50 DEEA N#Cc1nccnc1N1C[C@@H]2CCC[C@]2(c2nnc(C3CC3)o2)C1 685940340 FFCJLOQHMIRZNV-SJCJKPOMSA-N 322.372 2.167 30 50 DEEA CC[C@H](C)OCC(=O)N1CC[C@@H](n2ccc(N=C(C)O)n2)C1 328614412 VZFGBRVJYYLHEN-WCQYABFASA-N 308.382 2.080 30 50 DEEA Cc1noc([C@@H]2CCN(c3oc(-c4ccco4)nc3C#N)C2)n1 1857799341 XHFUWZXAWSDXMP-SNVBAGLBSA-N 311.301 2.492 30 50 DEEA N#CCc1ccc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 328842 SVEDADKSGUZFOI-UHFFFAOYSA-N 317.326 2.462 30 50 DEEA CCN(CC(=O)O)C1CC(/N=C(/O)c2sc(C)nc2C)C1 328628630 HKGTUBBNSYHQTH-UHFFFAOYSA-N 311.407 2.002 30 50 DEEA OC(=Nc1cn(Cc2ccccc2)nn1)N1CCC(F)(F)C1 328711933 BHOPCPAUGIDFOO-UHFFFAOYSA-N 307.304 2.213 30 50 DEEA CCN1C(=O)/C(=C\c2cccs2)SC1=Nn1cnnc1 252428314 XTJRUCJALQECIZ-AWCBUHMASA-N 305.388 2.095 30 50 DEEA Cc1nc(C(=O)N2CCCC[C@@H]2CCC(=O)O)ccc1C#N 299741906 HRKDIRBCESVHCV-CYBMUJFWSA-N 301.346 2.121 30 50 DEEA C=CCN(CC=C)C(=O)N1CC[C@](C(=O)O)(C(F)(F)F)C1 111240315 MFKPBXAWBAZEAH-LBPRGKRZSA-N 306.284 2.119 30 50 DEEA CC[C@H](O)[C@@H]1CCCCN1C(=O)CNc1ccc(C#N)cc1 585127353 YCHXTGIQBKHFQA-HOTGVXAUSA-N 301.390 2.122 30 50 DEEA N/C(=N\OC(=O)c1ccccc1F)c1cccc([N+](=O)[O-])c1 18161673 NJWBFGWEGFZQPI-UHFFFAOYSA-N 303.249 2.211 30 50 DEEA C=CCOc1ccccc1CN1C[C@@H]2CCOC[C@]2(C(=O)O)C1 1857669525 JAIDLJWXRWSUBF-MAUKXSAKSA-N 317.385 2.175 30 50 DEEA O/C(=N/Cc1cccc(N2CCOCC2)n1)[C@@H]1C[C@@H]1C1CC1 330093427 RMQVNDBFPDOMCR-HUUCEWRRSA-N 301.390 2.421 30 50 DEEA CN(Cc1ccccc1)S(=O)(=O)[C@@H]1C[C@H]2CC[C@@H]1[C@@H]1O[C@@H]12 2325891804 YCVKYBSORKZFIQ-JKJDWNRSSA-N 307.415 2.014 30 50 DEEA COc1ccc(C(=O)O/N=C2/C(=O)N(C)c3ccccc32)cc1 4852006 XJRUNEHKLCXGFD-OBGWFSINSA-N 310.309 2.233 30 50 DEEA CCN1CCN(C(O)=Nc2cncc(C)c2)C[C@@H]1c1ncc[nH]1 328622493 IKNUNNISUILLHZ-CQSZACIVSA-N 314.393 2.037 30 50 DEEA CN1C(=O)C(C)(C)c2c(B3OC(C)(C)C(C)(C)O3)cccc21 170005786 LDOCGWQBCWRVTR-UHFFFAOYSA-N 301.195 2.240 30 50 DEEA CN1CCC[C@@H](CNc2ccc(C#N)nc2)[C@@H]1c1ccnn1C 284505146 BSXKJLHQPUZGSU-SUMWQHHRSA-N 310.405 2.182 30 50 DEEA N#Cc1c(N2C[C@@H]3CN4CCCC[C@H]4[C@@H]3C2)nc2ccccn12 252512641 UCNKPADFFWOSES-ZNMIVQPWSA-N 307.401 2.126 30 50 DEEA Cc1ccc(C#N)c(N2CC[C@@]3(CCCN(C(C)C)C3=O)C2)n1 91877162 DVLWDRSOACCXBM-SFHVURJKSA-N 312.417 2.489 30 50 DEEA Cc1nc(N2CCC([C@@H]3CC[C@H](C(=O)O)O3)CC2)ccc1C#N 952887069 VWQSNINRMALSLL-LSDHHAIUSA-N 315.373 2.110 30 50 DEEA O=C(CC1=C(c2ccccc2)CCC1=O)NCc1cc(O)ncn1 952868642 BWILTCZLRIYPFZ-UHFFFAOYSA-N 323.352 2.005 30 50 DEEA CC(C)(C)C[C@@H](CC(=O)O)NS(=O)(=O)c1ccc(C#N)cc1 274920845 ASPLRRGFMQEDHJ-GFCCVEGCSA-N 324.402 2.116 30 50 DEEA N#Cc1nc(C2CCCCC2)oc1N1CCC(C(N)=O)CC1 1775975794 GEGXTLYLTHRXGD-UHFFFAOYSA-N 302.378 2.296 30 50 DEEA N#Cc1ccnc(N2CCN3[C@@H](c4ccccc4)COC[C@H]3C2)c1 1857729576 QAMXWYAHIVKLHO-QZTJIDSGSA-N 320.396 2.215 30 50 DEEA N#Cc1nccnc1N[C@H]1CCN(c2ccc(F)cc2F)C1 301204838 RYMXIBMUJCTTEP-NSHDSACASA-N 301.300 2.317 30 50 DEEA CCC1(CC)CNC(=O)[C@H]1Nc1ccc([N+](=O)[O-])cc1C#N 928996264 QSMREDZJQGHVMS-CYBMUJFWSA-N 302.334 2.183 30 50 DEEA CC(O)=Nc1ccn([C@@H]2CCN(C(=O)[C@H](C)OCC3CC3)C2)n1 328612352 OMBWTTONRFKLBM-SMDDNHRTSA-N 320.393 2.080 30 50 DEEA Cc1cccc(OCCCNCc2cnc3c(C#N)cnn3c2)c1 917138944 AWNPRGOOXVOBDL-UHFFFAOYSA-N 321.384 2.468 30 50 DEEA C=CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1cccc(OC)c1 4949547 SBPPRUKXWMEJRP-AWEZNQCLSA-N 318.398 2.217 30 50 DEEA CC1(C)OB(c2ccc(S(C)(=O)=O)cc2Cl)OC1(C)C 307138759 ZYPSSEQCYMAJSN-UHFFFAOYSA-N 316.615 2.043 30 50 DEEA COC(=O)[C@@H]1C(=O)/C(=C/NCc2ccccc2)C(=O)CC1(C)C 100318917 HFQURCREARHTHA-FQNOHDAGSA-N 315.369 2.017 30 50 DEEA NS(=O)(=O)c1ccc(N/C(S)=N\C2CCCCC2)cc1 13496800 VDHAPQOXKYQZDW-UHFFFAOYSA-N 313.448 2.364 30 50 DEEA CCOCC1(Cn2ccc3nc(OC)c(C#N)cc3c2=O)CC1 67983280 SQAFPMBDWHCWIG-UHFFFAOYSA-N 313.357 2.093 30 50 DEEA Cn1ccnc1[C@H]1OCC[C@@H]1/N=C(/O)c1ccc2nc[nH]c2c1 328645112 RZAHIOQMKHCPHA-JSGCOSHPSA-N 311.345 2.131 30 50 DEEA C=CC[C@]1(CO)CCCN(C(=O)c2nc(C)ncc2Cl)C1 92028296 BOMBURJPTZSEKP-HNNXBMFYSA-N 309.797 2.229 30 50 DEEA N#Cc1cccc(CN2CCCN(C(=O)c3ccco3)CC2)c1 363380361 JRZOUDWVYKPZCG-UHFFFAOYSA-N 309.369 2.499 30 50 DEEA Cc1nc([C@@H]2CCCN2CC(=O)N[C@@](C)(C#N)C2CC2)cs1 189791784 YPLRARLGKUQYBX-HOCLYGCPSA-N 318.446 2.397 30 50 DEEA CN1C(=O)N[C@@H](c2ccccc2[N+](=O)[O-])C2=C1CCCC2=O 67237 RMXWBTFGOFPWHN-AWEZNQCLSA-N 301.302 2.298 30 50 DEEA C=CCn1c(SCC(=O)O)nc2sc(C)c(C)c2c1=O 237116 XWUAOPITKYYSAV-UHFFFAOYSA-N 310.400 2.438 30 50 DEEA C/C(=N\Nc1nc(N)cc(Cl)n1)c1cccc([N+](=O)[O-])c1 4947178 UNJBBMWTNOXYOY-REZTVBANSA-N 306.713 2.457 30 50 DEEA O=C1OC(c2ccccc2)=N/C1=N\Nc1ccc2c(c1)OCCO2 100165916 VOJMUTSUYWWFFO-HKWRFOASSA-N 323.308 2.187 30 50 DEEA COC(=O)c1cc(C#N)c(N2CC(c3cccnc3)C2)nc1C 71747106 DBCXQMMHVASZST-UHFFFAOYSA-N 308.341 2.047 30 50 DEEA N#Cc1ccc(OCC(=O)N2CCC[C@@H](CCC(=O)O)C2)cc1 299741355 FGSJLQNILFAMKB-AWEZNQCLSA-N 316.357 2.040 30 50 DEEA C#CCNC(=O)[C@H](C)Oc1cc(Br)cc(F)c1F 195211206 GFQUJXMYUKYWII-ZETCQYMHSA-N 318.117 2.244 30 50 DEEA CCCC(=O)N1CCCC[C@@H]1/C(O)=N/CCN1CC=CCC1 329116634 UDNVYSTUSYJLSY-OAHLLOKOSA-N 307.438 2.386 30 50 DEEA CN(c1ccccc1)[C@H]1CCN(C(=O)Cc2ccc(C#N)nc2)C1 600113503 ZDNBYOJYFSSVNU-SFHVURJKSA-N 320.396 2.233 30 50 DEEA COC(/C=C/c1ccccc1)=C1C(=O)C(OC)=C(OC)C1=O 44118492 KXRUALBXWXRUTD-MDZDMXLPSA-N 300.310 2.257 30 50 DEEA biogenic CCON1CCC(CC(=O)NCc2ccc(C#N)cc2F)CC1 597160434 FCILXCHATNDJQR-UHFFFAOYSA-N 319.380 2.367 30 50 DEEA C=CCOCC(=O)N1CCC[C@@H]1Cn1cc(C2CCCC2)nn1 1875324024 YPXHSHFGXATDJH-OAHLLOKOSA-N 318.421 2.129 30 50 DEEA CO[C@@H]1C[C@H](c2ncc[nH]2)N(Cc2ccc(F)c(C#N)c2)C1 888079187 IWUGOYSLDYLJMG-UKRRQHHQSA-N 300.337 2.382 30 50 DEEA C#CCCC1(CCC(=O)NCCc2cccn3ccnc23)N=N1 2325900064 JSEPKLULQHEGNP-UHFFFAOYSA-N 309.373 2.349 30 50 DEEA N#Cc1cccc(-n2ccc(C(=O)NCc3cccnc3)n2)c1 344280579 ZYMKSGNEAMDXTQ-UHFFFAOYSA-N 303.325 2.069 30 50 DEEA CS(=O)(=O)N[C@@H]1CCCC[C@H]1C/N=C(/O)[C@H]1C[C@@H]1C1CC1 329127214 YYVJLIYLCPOPDT-RFQIPJPRSA-N 314.451 2.097 30 50 DEEA N#Cc1ccccc1Cn1cccc1CN1C[C@@H](F)C[C@H]1CO 372641220 SPMPNQPAZYCJMG-WMZOPIPTSA-N 313.376 2.313 30 50 DEEA COc1ccc(S(=O)(=O)N(CC#N)C2CCCC2)cc1F 159562096 GQDFMKMSUUELQJ-UHFFFAOYSA-N 312.366 2.291 30 50 DEEA COc1cccc(/C(O)=N/C(C)(C)CN2CCOCC2)c1F 331358379 VCUQVKCJJGZARA-UHFFFAOYSA-N 310.369 2.250 30 50 DEEA COc1ccc([C@@H]2CN(c3cccc(C#N)n3)C[C@H]2N(C)C)cc1 91417070 FKDRMWPGEXMRTL-ZWKOTPCHSA-N 322.412 2.496 30 50 DEEA Cc1nc(C(=O)N(C)[C@H]2CCO[C@@H]2c2cccnc2)ccc1C#N 299742716 IPPQFHFXUOSOKO-DLBZAZTESA-N 322.368 2.259 30 50 DEEA CCN(CC)c1ncc(B2OC(C)(C)C(C)(C)O2)cc1C#N 169936696 RKOAVQWEWYFTRG-UHFFFAOYSA-N 301.199 2.099 30 50 DEEA in-vitro N#Cc1ccc(OC2CN(c3ncc([N+](=O)[O-])s3)C2)cc1 192531144 NDCQQUUDNHFKJI-UHFFFAOYSA-N 302.315 2.191 30 50 DEEA C#CCN1C(=O)S/C(=C/c2ccc(C(=O)OC)cc2)C1=O 1053415 TTZHQWFAHMRBBM-FMIVXFBMSA-N 301.323 2.143 30 50 DEEA Cc1cc(Cl)ccc1OCC(=O)O/N=C(\N)c1ccncc1 4192140 XLCYJAZZMRXJHC-UHFFFAOYSA-N 319.748 2.286 30 50 DEEA CC1=C/C(=N\OS(=O)(=O)c2ccc(Cl)cc2)C=CC1=O 16225323 LFRNNDUYTPLFPE-PTNGSMBKSA-N 311.746 2.487 30 50 DEEA N#Cc1cccc(NC(=O)C2CCN(c3ncccn3)CC2)c1 6767440 YODSSQDRQRNGHG-UHFFFAOYSA-N 307.357 2.203 30 50 DEEA N#Cc1cc(CN2CCC[C@@H](CNC(=O)c3ccoc3)C2)c[nH]1 826756044 FFRRUFBJUPOPAH-ZDUSSCGKSA-N 312.373 2.121 30 50 DEEA CC1(C)CCCN1S(=O)(=O)c1cc([N+](=O)[O-])ccc1C#N 585114842 CELQWKLVZGAUGW-UHFFFAOYSA-N 309.347 2.030 30 50 DEEA CC(C)N(C)c1ccc(/C=C/C(=O)c2cc(CO)on2)cn1 821013388 ZQHOGUUDEINXGN-GQCTYLIASA-N 301.346 2.303 30 50 DEEA N#Cc1ccc(C(=O)N2CCO[C@H](c3ccccc3F)C2)cn1 115359430 XIYCLNYNDGAYEE-INIZCTEOSA-N 311.316 2.306 30 50 DEEA COc1cnc(N=C(O)N2CC[C@H](N3CCCC3)[C@@H]2C)s1 329247410 RUBNHQPLDOIPSM-QWRGUYRKSA-N 310.423 2.256 30 50 DEEA CC[C@@]12OC(=N)[C@@](C#N)([C@H]1C)C(C#N)(C#N)[C@H](c1cccnc1)O2 252430695 FQCZZNYYISGEBC-VGOVLVCLSA-N 321.340 2.446 30 50 DEEA CC(F)(F)CN1CCN(Cc2ccc(OCC#N)cc2)CC1 1434490037 NBYMMKNXSNCKIC-UHFFFAOYSA-N 309.360 2.362 30 50 DEEA CC(C)c1ccc(C#N)c(NCCN2CCC[C@H](CO)C2)n1 952989774 XASSTWBYPWYCGC-AWEZNQCLSA-N 302.422 2.193 30 50 DEEA C[C@@H]1CN(C2CCN(c3ccc(Cl)c(C#N)n3)CC2)CCO1 301504543 GKLBGZQPZPDHNA-GFCCVEGCSA-N 320.824 2.296 30 50 DEEA N#Cc1cc2c(nc1N1CCC(Cn3cncn3)CC1)CCCC2 275015647 KRZFFLMVDPCQIT-UHFFFAOYSA-N 322.416 2.340 30 50 DEEA N#Cc1ccc(C(=O)NC[C@@H]2CCO[C@H]2c2ccccc2)nc1 190254763 PXUYINMSOLAFJG-RDJZCZTQSA-N 307.353 2.461 30 50 DEEA Cc1cn(C(C)(C)C(=O)N=C2C[C@@H](C)ON2)nc1C(F)(F)F 867063275 SMXMCUMYMZOOAE-MRVPVSSYSA-N 318.299 2.184 30 50 DEEA CC1(C)CCCN(C(=O)CCCCN2CCOCC2)[C@H]1C#N 331119639 LYWWDGRZENXKTC-HNNXBMFYSA-N 307.438 2.030 30 50 DEEA CCN(CC(=O)O)C1CC(/N=C(/O)CC[C@@H]2CC[C@@H](C)O2)C1 328621364 AJMSMDVKTRWTLC-RYSNWHEDSA-N 312.410 2.228 30 50 DEEA Cc1nc(N=C(O)N(C)C[C@@H]2CCc3nccn3C2)oc1C 328639719 XAGBRWKZSRXQPK-LBPRGKRZSA-N 303.366 2.228 30 50 DEEA CC[C@H](C#N)NS(=O)(=O)c1ccc(C)cc1Br 160826958 IPSOYKOUBOQWNP-SECBINFHSA-N 317.208 2.338 30 50 DEEA N/C(=N\[N+](=O)[O-])Nc1ccc(NC(=O)C2CCCCC2)cc1 6863317 UHPSCWWYFLJPAO-UHFFFAOYSA-N 305.338 2.124 30 50 DEEA C=C(C)Cn1ncnc1-c1ccc2nnc([C@@H](O)C(C)C)n2c1 2356159532 FUUITFPPZAFBLR-AWEZNQCLSA-N 312.377 2.253 30 50 DEEA C=CCNC1=C(C(=O)CCC)C(=O)CC(C)(C)[C@@H]1C(=O)OC 102942607 RRHZPUZJMCQPQP-AWEZNQCLSA-N 307.390 2.174 30 50 DEEA Cn1c(CN2CCO[C@@H](c3cccc(C#N)c3)C2)nnc1C1CC1 367128733 GFOVKOAXSGBYAL-MRXNPFEDSA-N 323.400 2.138 30 50 DEEA C=CCn1cc(CN2CCN(Cc3ccccn3)CC2)c(C)n1 55327060 SIUDFTZFHXQEQI-UHFFFAOYSA-N 311.433 2.090 30 50 DEEA O=C1[C@H]2[C@H](C(=O)N1O)[C@@]1(Cl)C[C@@]2(Cl)C(Cl)=C1Cl 100815315 CILOQPOHAAIBQV-KYUMBNEZSA-N 316.955 2.039 30 50 DEEA COc1cc(C(=O)NC(C)C)ccc1B1OC(C)(C)C(C)(C)O1 170004283 ZESADKPPEGOABN-UHFFFAOYSA-N 319.210 2.133 30 50 DEEA CC1(C)CN(c2nccnc2C#N)C[C@H](COc2ccccc2)O1 284864640 FOBFRGGSKKBLHG-OAHLLOKOSA-N 324.384 2.411 30 50 DEEA CC1(C)COB(c2ccc([C@](C)(O)C(F)(F)F)cc2)OC1 216022146 JULSAKQYNOLJLG-ZDUSSCGKSA-N 302.101 2.225 30 50 DEEA CC(C)c1ccc(C#N)c(N2CC[C@@H]3OCc4cnnn4[C@H]3C2)n1 299761128 RWPKIYCEDJIODE-HOTGVXAUSA-N 324.388 2.018 30 50 DEEA CC1(C)OB(c2ccnc(F)c2Br)OC1(C)C 169794620 IDLDFQKIZOVRPP-UHFFFAOYSA-N 301.952 2.282 30 50 DEEA Cc1c(C#N)c(N2CCN(C(=O)N(C)C)CC2)nc2ccccc12 582222175 JLTHIJKAZMFYGH-UHFFFAOYSA-N 323.400 2.219 30 50 DEEA C[C@@H]1O[C@H](C)Cc2c(C(=O)NCc3ccc(CC#N)cc3)n[nH]c21 1875294696 ULFBWENGTLHBDK-NEPJUHHUSA-N 324.384 2.428 30 50 DEEA CC#CC(=O)N[C@@H]1C[C@@H]1[C@@H]1CCCN(C(=O)OC(C)(C)C)C1 1875370555 SYSXFDSCAMTSPA-MGPQQGTHSA-N 306.406 2.162 30 50 DEEA CCN(C[C@@H](C)C#N)S(=O)(=O)c1c(F)c(F)cc(F)c1F 170616483 PURSAHDYBSCFKY-ZETCQYMHSA-N 324.299 2.413 30 50 DEEA C=CCN1C(=O)/C(=C2/C(=O)Nc3ccccc32)SC1=S 1216633 YZYOAXFITJJITM-KHPPLWFESA-N 302.380 2.396 30 50 DEEA CC[C@@]1(CO)C[C@@H]2CC[C@H]1N2Cc1cc(C#CCO)cs1 1857670877 HJWOETRWWKSJIK-UAGQMJEPSA-N 305.443 2.217 30 50 DEEA N#Cc1cc(Cl)cc(CN2C[C@H]3CCS(=O)(=O)C[C@H]3C2)c1 1875281736 TWSBVFGNDMPYJF-ZIAGYGMSSA-N 324.833 2.078 30 50 DEEA COC[C@@H]1CNC(=NCCc2c(C)[nH]c3cccc(Cl)c23)N1 1875349093 MKIRVMUTQCNOKC-NSHDSACASA-N 320.824 2.236 30 50 DEEA Cc1cc(Cl)ccc1OCC(=O)O/N=C(\N)c1ccccn1 8556188 QEMXTJRJQUYYIQ-UHFFFAOYSA-N 319.748 2.286 30 50 DEEA C=CCO/N=C(\CCC)[C@H]1C(=O)CC(C)(C)[C@H](C(=O)OC)C1=O 100319560 MSNWHIVXIUIVPC-UQVNSJMISA-N 323.389 2.319 30 50 DEEA biogenic,in-vitro CC(C)(/C(O)=N/CCCOCC1CC1)S(=O)(=O)C1CC1 328590345 KCEZFPDFSRXJCB-UHFFFAOYSA-N 303.424 2.115 30 50 DEEA CN(C)C(=O)[C@H]1CCCN1Cc1ncc(-c2ccc(C#N)cc2)o1 158729808 VWUDAFDQNMDLSU-OAHLLOKOSA-N 324.384 2.266 30 50 DEEA Cc1cccc2nc(CCNC(=O)N3CCC[C@@H](C#N)C3)[nH]c12 426550473 OETNCGQAJPODKK-ZDUSSCGKSA-N 311.389 2.359 30 50 DEEA CN(CC(=O)N1CCC[C@@](C)(C#N)C1)Cc1ccc(F)cc1 584891185 SLSHOIYHBUZWEN-KRWDZBQOSA-N 303.381 2.410 30 50 DEEA CC[C@H](CC#N)NC(=O)C=C(Br)Br 585135540 POWONWOCBGEMRH-ZCFIWIBFSA-N 309.989 2.426 30 50 DEEA C=C1[C@H]([C@@H]2C[C@@H](O)C(=O)O2)[C@H]2[C@H](CO)[C@@]1(C)CC[C@@H]2C(C)C 1772820366 PTGFDIFCKGMAJK-ZCHJYXNQSA-N 308.418 2.146 30 50 DEEA CCN(C(C)=O)C1=C(N2CCCC2)C(=O)c2ccccc2C1=O 5044270 UXYNRLRRGGAEEC-UHFFFAOYSA-N 312.369 2.241 30 50 DEEA Oc1cccc2c1CC/C2=N/NC(=S)NCC(F)(F)F 222169388 NAMXSMFPRSRATE-MFOYZWKCSA-N 303.309 2.069 30 50 DEEA C#CCSCCNC(=O)N1CCC[C@@H]1[C@@H]1C[C@H](C)CC[C@@H]1O 252487802 IBSLMIAFBQINDK-QXSJWSMHSA-N 324.490 2.324 30 50 DEEA CC[C@]1(C(=O)O)CCCN(Cc2ccc(C#CCO)cc2)C1 215117938 NJUYDXMNWFHZBT-SFHVURJKSA-N 301.386 2.107 30 50 DEEA CN1CC[C@H]2CN(C(=O)CC3=C(c4ccccc4)CCC3=O)C[C@H]21 77423510 JLXIMKZOMNVWSL-MAUKXSAKSA-N 324.424 2.356 30 50 DEEA COC1CCN(CCCC(=O)Nc2ccc(C#N)cc2)CC1 252485105 GNOMMSGPXOGLNV-UHFFFAOYSA-N 301.390 2.388 30 50 DEEA C#C[C@H](COC)NS(=O)(=O)c1c(C)c(C)c(C)c(C)c1C 170603618 SNMBUAIEBZLSRB-OAHLLOKOSA-N 309.431 2.155 30 50 DEEA N#Cc1ccncc1NC[C@H]1CC[C@@H](c2n[nH]c(C3CC3)n2)O1 1775957828 OTRSIVWJQDGFQG-OCCSQVGLSA-N 310.361 2.281 30 50 DEEA Cc1nn(C)c(Cl)c1/C=N/OC(=O)c1ccc([N+](=O)[O-])cc1 1386963 MSHDHDNWXLTGHP-VIZOYTHASA-N 322.708 2.481 30 50 DEEA Cn1cc(/C(O)=N/CCN2CCC3(CCCCC3)CC2)nn1 329750168 HYRLPHZJBGFXRP-UHFFFAOYSA-N 305.426 2.166 30 50 DEEA N#Cc1cccc(CN2CCCC[C@@H]2c2nc(O)n[nH]2)c1F 333689811 MISSAHJVSQOORD-GFCCVEGCSA-N 301.325 2.248 30 50 DEEA N#Cc1cc2n(n1)CCN(C1CCN(Cc3ccccc3)CC1)C2 670461433 ZDQSPQCGICZJPM-UHFFFAOYSA-N 321.428 2.235 30 50 DEEA C#C[C@@](C)(CC)NC(=O)Nc1ccccc1CS(C)(=O)=O 585119366 DVBDBYZBLFTRFA-HNNXBMFYSA-N 308.403 2.155 30 50 DEEA C=CCC1(CN2CC[C@@](O)(Cn3ccnn3)C2)CCCCC1 1616041101 KMJJYIHAIHNOCQ-KRWDZBQOSA-N 304.438 2.242 30 50 DEEA C=CCN1C(=O)[C@@](O)(CC(=O)c2ccc(N)cc2)c2ccccc21 85909 UXRFJQBBWCHXAN-LJQANCHMSA-N 322.364 2.262 30 50 DEEA C=CCOc1c(Cl)cc(CN2CCNC(=O)C2)cc1Cl 55036962 BMVLJWZKOTVHNA-UHFFFAOYSA-N 315.200 2.490 30 50 DEEA COC[C@H]1CN(CCOc2ccc(C#N)cc2)CC(C)(C)O1 343696522 XWKJFKJZMYAEKZ-MRXNPFEDSA-N 304.390 2.063 30 50 DEEA CO[C@]1(C)C[C@H](/N=C(/O)N2CC[C@H](c3nccn3C)C2)C1(C)C 328880693 VZFKUMLJDWBEDU-GDZNZVCISA-N 320.437 2.327 30 50 DEEA CN(C)CCn1ccnc1C1CCN(c2ccc(C#N)cn2)CC1 91943582 ZWFHEXMJTHJXEE-UHFFFAOYSA-N 324.432 2.095 30 50 DEEA COCc1nc2n(n1)C[C@@H](Nc1c(F)cc(C#N)cc1F)CC2 161365194 DVLZVSHUBZYQQN-JTQLQIEISA-N 319.315 2.001 30 50 DEEA COc1ccccc1-c1cnc([C@H]2CCCN2C(=O)[C@H]2CO2)[nH]1 1875372679 KSEBQWOXLIWMTQ-UKRRQHHQSA-N 313.357 2.148 30 50 DEEA C=C(CNC(=O)N[C@@]12CCCC[C@@H]1NC(=O)C2)c1ccccc1 894849904 GBASBMXKISJGLC-MAUKXSAKSA-N 313.401 2.200 30 50 DEEA O=C(C/N=C(/O)Cc1ccc2n[nH]cc2c1)N1CCCCC1 330028376 OJSGBZGQEYIKOQ-UHFFFAOYSA-N 300.362 2.074 30 50 DEEA Cc1nc(C)n([C@@H]2CCCN(c3c(C#N)cccc3C#N)C2)n1 369337409 CDSGXKHQMUUPMZ-MRXNPFEDSA-N 306.373 2.480 30 50 DEEA C#CCCC1(CCC(=O)NCc2cc(C(=O)O)ccc2F)N=N1 1616032766 WXGBWNMQPQRORA-UHFFFAOYSA-N 317.320 2.496 30 50 DEEA CC(C)c1noc([C@H](/N=C(/O)CN(C)C)C2CCOCC2)n1 328614574 AKTXKVISRTXTSN-CYBMUJFWSA-N 310.398 2.179 30 50 DEEA C#CCC[C@H](NC(=O)Cc1ccc(C(F)(F)F)cc1)C(=O)O 1875290254 KQFKFQDVYDQEDP-LBPRGKRZSA-N 313.275 2.231 30 50 DEEA C=CCN1CCN(C(=O)[C@H](CC)Oc2ccccc2C)CC1 20572965 JSKQIOSISREQNI-INIZCTEOSA-N 302.418 2.483 30 50 DEEA CCc1cnc(CN(C)[C@@H]2CCN(C[C@@H](C#N)CCC#N)C2)o1 229830161 AFIDDIIXDNHACZ-HUUCEWRRSA-N 315.421 2.187 30 50 DEEA N#Cc1ccccc1S(=O)(=O)N1CCC[C@H](OCC2CC2)C1 368784094 PWGPEAXYTHHQKW-HNNXBMFYSA-N 320.414 2.138 30 50 DEEA COC(=O)c1cc2cc(B3OC(C)(C)C(C)(C)O3)ccc2[nH]1 196478667 WTDMZZXKGOYEEN-UHFFFAOYSA-N 301.151 2.254 30 50 DEEA N#Cc1cccc(Cn2c(Cc3ccc(F)cc3)noc2=O)c1 1875318798 WOZJXCIMIZFYCC-UHFFFAOYSA-N 309.300 2.486 30 50 DEEA Cn1ncc(C2CC2)c1C(=O)/C=C/c1cccc2nnn(C)c12 2325799177 ZTFDLRLFCHEPBV-CMDGGOBGSA-N 307.357 2.475 30 50 DEEA N#Cc1cc2ccccc2nc1N1CCC(N2CC[C@H](O)C2)CC1 853965871 MZKZOFIZZGIZLK-KRWDZBQOSA-N 322.412 2.142 30 50 DEEA COc1ccccc1OC1CN(c2ccnc(OC)c2C#N)C1 77406593 KAKHCQRSICVFAB-UHFFFAOYSA-N 311.341 2.238 30 50 DEEA CC(=O)N1CC[C@H](NC(=O)c2cc(C#N)cn2C)c2ccccc21 368442658 PQHMJOHMMGYWMO-HNNXBMFYSA-N 322.368 2.124 30 50 DEEA CC#CC(=O)N1CCC[C@@H](C(=O)N(CCC)CC(F)(F)F)C1 1294177643 IGOVQDPQWJNLMD-GFCCVEGCSA-N 318.339 2.049 30 50 DEEA CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)[C@@H](C=O)C1 114579789 BYGMEAQCXLANNP-LLVKDONJSA-N 314.382 2.042 30 50 DEEA O[C@@](C#CCN1CCOCC1)(c1ccccc1)c1cccs1 27571986 QBRACDZNYDCTTK-SFHVURJKSA-N 313.422 2.320 30 50 DEEA CC[C@]1(C)COCCN1S(=O)(=O)c1cc(C#N)ccc1C 408084712 SOVFWNBWYGUYTO-OAHLLOKOSA-N 308.403 2.056 30 50 DEEA CSC1=N/C(=C\c2ccc(OCC(=O)O)cc2)C(=O)S1 15015685 HXPJYROAKPSDQS-POHAHGRESA-N 309.368 2.483 30 50 DEEA C=CC[C@@H](NC(=O)N[C@H](C)c1cnn(CC2CCC2)c1)C(=O)O 1120091747 SCLYPXAWRLFPDM-BXUZGUMPSA-N 320.393 2.073 30 50 DEEA Cc1csc(CN(C)Cc2cc(O)n3ncc(C#N)c3n2)c1 2325771910 AYFHQXAEGJXPKC-UHFFFAOYSA-N 313.386 2.309 30 50 DEEA O/C(=N/C[C@@H]1C[C@H](F)CN1Cc1cncnc1)C1=COCCC1 328652345 WJMLRPFCNWJZRK-GJZGRUSLSA-N 320.368 2.040 30 50 DEEA N#Cc1ccnc(N[C@@H]2CCCN(c3ccccc3C(N)=O)C2)c1 367272693 WNSIHBPRSMDNFY-CQSZACIVSA-N 321.384 2.133 30 50 DEEA Cc1nn(C)c(C)c1[C@@H](/N=C(/O)c1csnn1)C(F)(F)F 331214424 MZIHKZXRBAOIFM-SECBINFHSA-N 319.312 2.497 30 50 DEEA N#Cc1c[nH]c2ccc(Cl)cc2c1=NC[C@H]1CCCC(=O)N1 618981528 YASVQKDHGQVISF-GFCCVEGCSA-N 314.776 2.262 30 50 DEEA Cc1oc(C#N)cc1C(=O)N1CCN[C@@H](c2cccc(F)c2)C1 367091376 JLMJEYZDEQHYOG-MRXNPFEDSA-N 313.332 2.386 30 50 DEEA C#CCCC1(CCC(=O)Nc2ccc3c(c2)CCNC3=O)N=N1 952882838 XWOGDIWJUWGXTH-UHFFFAOYSA-N 310.357 2.267 30 50 DEEA O=C1c2ccccc2C(=O)C1(c1ccc([N+](=O)[O-])cc1)[N+](=O)[O-] 3123113 HHZPAYAYXXSDRV-UHFFFAOYSA-N 312.237 2.146 30 50 DEEA O=C1N/C(=C/c2ccccc2)C(=O)/C1=C/NCc1ccccc1 102402417 XTQNRYWCRVIUTO-SAXGTCMASA-N 304.349 2.400 30 50 DEEA CC[C@@H](CC#N)NC(=O)[C@@H](CCCC#N)NC(=O)OC(C)(C)C 497189249 FLSGLSQCGNNBTI-QWHCGFSZSA-N 322.409 2.382 30 50 DEEA C=CCNC(=O)Cc1ccccc1I 43214764 SEAMEGJXEWSOSM-UHFFFAOYSA-N 301.127 2.136 30 50 DEEA CCc1nc(N2CCN(c3cccc(O)n3)CC2)c(C#N)cc1C 2325802693 UZWFQPMLBCIFSY-UHFFFAOYSA-N 323.400 2.251 30 50 DEEA C=CCN1CCc2c(c(C(=O)N(C)C)nn2Cc2ccccc2)C1 14747358 SBRHSHQIALVKOJ-UHFFFAOYSA-N 324.428 2.177 30 50 DEEA Cc1noc([C@H]2CN(c3c(F)cc(C#N)cc3F)C[C@@H](C)O2)n1 599153787 KLGAZVNNTFUTDQ-AMIZOPFISA-N 320.299 2.494 30 50 DEEA N#Cc1cccc(NC(=O)COC(=O)c2ccc(N)cc2F)c1 754956847 QPXJWIWSSQTYJL-UHFFFAOYSA-N 313.288 2.075 30 50 DEEA N#CC1CN(C(=O)[C@H]2CCc3sc(-c4ccncc4)nc3C2)C1 1772807346 NJWYDVFRKFWERL-ZDUSSCGKSA-N 324.409 2.292 30 50 DEEA C=C[C@@H](C)[C@H]1NC(=O)N(c2ccc3c(c2)OC(F)(F)O3)C1=O 1875265236 ACZZNQIMHZYMCM-RDDDGLTNSA-N 310.256 2.255 30 50 DEEA COc1cc(CCN=C2NC[C@H]3CCCCN23)cc(OC)c1 2325864510 QNYCMGSDAGVFCQ-CQSZACIVSA-N 303.406 2.060 30 50 DEEA CN1CCN(C(=O)c2ccc(C#Cc3ccccc3)cc2)CC1 101265 YPPUNSNGRWFNJB-UHFFFAOYSA-N 304.393 2.474 30 50 DEEA COc1ccc(C(=O)OCc2cc(C#N)n(C)c2)c(OC)c1 225689279 BNEGBUVNABENHS-UHFFFAOYSA-N 300.314 2.271 30 50 DEEA C=C/C(O)=N/CCCNS(=O)(=O)c1ccccc1Cl 328600742 ZKRONCGUURIXDB-UHFFFAOYSA-N 302.783 2.151 30 50 DEEA Cc1ccnc(N2CCC(OC[C@@H]3CCOC3)CC2)c1C#N 378648749 IZTYEJADAXTDNX-CQSZACIVSA-N 301.390 2.284 30 50 DEEA Cc1cnc(CCN(C)S(=O)(=O)c2ccccc2C#N)s1 167361182 RSNXMMRIADMVRR-UHFFFAOYSA-N 321.427 2.186 30 50 DEEA N/C(=N/C[C@H](c1cccnc1)N1CCCC1)N1CCCCC1 170680595 DTXIHQRXTZNJPD-MRXNPFEDSA-N 301.438 2.019 30 50 DEEA C#CCCC1(CCC(=O)N2CC[C@H](C(=O)O)[C@@H]3CCC[C@@H]32)N=N1 1616030923 HNSIXSHRZOIQHG-IHRRRGAJSA-N 317.389 2.444 30 50 DEEA C=CCNC(=O)c1nnn(-c2ccc(OCCC)cc2)c1C 11690563 IDUJLCBBJTYMBT-UHFFFAOYSA-N 300.362 2.280 30 50 DEEA CCc1nn(CC[C@@H]2CCCCN2C)c(=O)c(C#N)c1CC 253416124 SICQHHTVWMQEPZ-ZDUSSCGKSA-N 302.422 2.114 30 50 DEEA Cc1c(-c2ccc3c(c2)COCCN3C)cn(C)c(=O)c1C#N 1875291622 GJFJPKYUUMDMDP-UHFFFAOYSA-N 309.369 2.199 30 50 DEEA COc1cc(/C=C2/SC(=S)NC2=O)ccc1OCC#N 2912014 GXGAXJYPJQDROS-YRNVUSSQSA-N 306.368 2.086 30 50 DEEA CC[C@@H](SC)C(=O)N1CC[C@H](n2ccc(N=C(C)O)n2)C1 328612076 NWFYRIIESXPBFF-NWDGAFQWSA-N 310.423 2.406 30 50 DEEA COC[C@@H]1CN(Cc2cc(C#N)ccc2OC)CC(C)(C)O1 330528171 LPZCIIKUGPFCCN-HNNXBMFYSA-N 304.390 2.193 30 50 DEEA C=C(C)CNC(=O)Nc1ccc(C(=O)NC2CCOCC2)cc1 157565919 DBLSVGAJWAAJIU-UHFFFAOYSA-N 317.389 2.293 30 50 DEEA N#Cc1ccc(NC(=O)N2[C@H](C(N)=O)C[C@@H]3CCCC[C@H]32)cc1 239667679 BRGRXDFHVPHJAP-CFVMTHIKSA-N 312.373 2.209 30 50 DEEA C[C@H](Nc1ccc(C#N)nn1)C1CCN(CC(F)(F)F)CC1 170087310 WZQNELDIOLCSGL-JTQLQIEISA-N 313.327 2.423 30 50 DEEA N#Cc1ccnc(NS(=O)(=O)Cc2ccc(F)cc2F)c1 195578591 WVAFCGRAAOIFLX-UHFFFAOYSA-N 309.297 2.173 30 50 DEEA C[C@@H]1CN(CCC(=O)Nc2cccc(F)c2)C[C@@H](C)N1CC#N 585115954 BBTMGBQWKRERNA-ZIAGYGMSSA-N 318.396 2.072 30 50 DEEA CC1=C(C)[C@]2(C#N)C(=O)NC(=N)[C@]2(C#N)[C@@H](c2ccccc2)O1 257540561 TUCAPZCZYZQFTN-XYPHTWIQSA-N 306.325 2.179 30 50 DEEA C[C@@H](C#N)C(=O)N1CC(C)(c2nnc(-c3cccc(F)c3)o2)C1 952891252 CQLPOGYSZZKACX-JTQLQIEISA-N 314.320 2.135 30 50 DEEA O=C(NC1(c2cccc(C(F)(F)F)c2)CCOCC1)[C@H]1CO1 1875373277 XKWKBUGUXVQJJG-GFCCVEGCSA-N 315.291 2.226 30 50 DEEA C/C(=C\c1csc(C(=O)O)c1)c1nc(=O)c(C#N)c(C)[nH]1 1776200307 NSVVKMYWOGAQFX-XVNBXDOJSA-N 301.327 2.270 30 50 DEEA N/C(=N\OC(=O)c1ccc(Br)cc1)c1cccnc1 4191454 OBPNMMMLLHWIFR-UHFFFAOYSA-N 320.146 2.321 30 50 DEEA C#CCCC1(CCNC(=O)c2ccc3c(c2)CCNCC3)N=N1 2325901102 UDQGNCGBRAEIMQ-UHFFFAOYSA-N 310.401 2.070 30 50 DEEA Cc1ccc(C(=O)/C=C\Nc2ccc(S(N)(=O)=O)cc2)cc1 100829146 HLZLDBMTUCMZLC-KHPPLWFESA-N 316.382 2.451 30 50 DEEA Cc1noc(C2CCN(c3nc4ccccn4c3C#N)CC2)n1 253427407 TULQKDLEWFGYOJ-UHFFFAOYSA-N 308.345 2.281 30 50 DEEA COc1ccc([C@H]2OCC[C@@H]2Nc2nc(C)cc(C#N)n2)cn1 284630728 UUZHMOREGISSBP-DZGCQCFKSA-N 311.345 2.002 30 50 DEEA N#Cc1ccccc1CN1CCC[C@H](c2ccn(CCO)n2)C1 426517557 IYVAKKXGCQMKRB-KRWDZBQOSA-N 310.401 2.127 30 50 DEEA Cc1cc(C)nc(N=C(O)N2CCO[C@H](c3nnc(C)o3)C2)c1 328628344 NQLXCSDEHITQDD-LBPRGKRZSA-N 317.349 2.009 30 50 DEEA Cc1cc(N2CCN(CC(C)C)[C@@H](CCO)C2)nc(C)c1C#N 2356149286 SOIHQKCRLMHWHC-INIZCTEOSA-N 316.449 2.099 30 50 DEEA O=C1[C@H]2[C@H](C(=O)N1/N=C/c1ccc(F)cc1)[C@H]1C=C[C@H]2C12CC2 105209730 ZBIPNWULXOSQEB-LPDTVVLISA-N 310.328 2.357 30 50 DEEA CCCc1cc(=O)[nH]c(/N=C(\N)Nc2ccc(OCC)cc2)n1 20101068 NBSHKMOZBZCKRN-UHFFFAOYSA-N 315.377 2.179 30 50 DEEA C=CCc1ccc(OCCCCN2CCNCC2)c(OC)c1 20272713 NFKGJYJQJLBZBO-UHFFFAOYSA-N 304.434 2.488 30 50 DEEA C=C(C)CNC(=O)c1cc(COc2ccc3c(c2)OCO3)[nH]n1 12300746 MWCIXDSWVLKTGS-UHFFFAOYSA-N 315.329 2.023 30 50 DEEA N#Cc1ccc(F)c(CN2CCC[C@@H]2[C@H]2COCC[C@H]2O)c1 253623544 YSUNSHHBTPHYCY-DJIMGWMZSA-N 304.365 2.059 30 50 DEEA CC#CC(=O)N1C[C@@H](CC(=O)N(C)C)c2cc(Cl)ccc21 283234150 OZZNBQNUYCJHBL-LLVKDONJSA-N 304.777 2.272 30 50 DEEA N#Cc1cccc(S(=O)(=O)N2CC[C@H](c3ccccn3)C2)c1 798476664 MEABUYXIELUJAK-AWEZNQCLSA-N 313.382 2.131 30 50 DEEA Cc1cccc(C(=O)Oc2ccc(/C=N/NC(N)=S)cc2)c1 2529702 XTZCFZZJJNDHKW-VCHYOVAHSA-N 313.382 2.381 30 50 DEEA C#CC[C@@H](NC(=O)[C@H](Cc1ccccc1)CC(C)C)C(=O)O 2325777956 RVLLUEYCFGXIGF-JKSUJKDBSA-N 301.386 2.484 30 50 DEEA CCOCC/N=C(/O)CN1CCC[C@@H]1c1nc2c([nH]1)CCCC2 328632260 LGHFGJYVKSFENH-OAHLLOKOSA-N 320.437 2.418 30 50 DEEA N#Cc1cc([N+](=O)[O-])ccc1N[C@@H](C(N)=O)c1ccc(F)cc1 129667865 HGYYVQJOGPHCRU-CQSZACIVSA-N 314.276 2.244 30 50 DEEA N#C[C@@H]1CCC[C@H]1NC(=O)Nc1c[nH]nc1-c1nccs1 333501073 CTJLQBNRNLOFLJ-DTWKUNHWSA-N 302.363 2.347 30 50 DEEA Cc1ccc(S(=O)(=O)NN=Cc2ccccc2[N+](=O)[O-])cc1 254762331 OOOLPNHDHGDYPS-UHFFFAOYSA-N 319.342 2.216 30 50 DEEA C=CCc1ccccc1OC[C@@H](O)CN1C[C@H](C)O[C@H](C)C1 16662259 VHNWBUCAXBKHCL-UXLLHSPISA-N 305.418 2.264 30 50 DEEA CC1(C)OB(C2=CCN(C(=O)C(F)(F)F)CC2)OC1(C)C 169992875 ZOLWQCYZJVCWJM-UHFFFAOYSA-N 305.105 2.339 30 50 DEEA C#CC[C@]1(O)C[C@@H](C(=O)Nc2cnn(Cc3ccccc3)c2)C1 1776005397 FDKTYOOLXIUOIO-RHNCMZPLSA-N 309.369 2.034 30 50 DEEA CC(C)(C)OC(=O)N1CCCN(c2ccc(C#N)cn2)CC1 20286886 UVEBEHOJOFYOIC-UHFFFAOYSA-N 302.378 2.400 30 50 DEEA Cc1nc(C/N=C(/O)[C@H]2CCO[C@@H]2c2cnn(C)c2)cs1 328623475 JFBBQYDHZXXCGH-QWHCGFSZSA-N 306.391 2.419 30 50 DEEA CCCc1noc(CN2CC[C@H](n3ccc(N=C(C)O)n3)C2)n1 328638457 WKHPDHOQQPLFTI-LBPRGKRZSA-N 318.381 2.274 30 50 DEEA CCN(Cc1cc(C#N)ccc1Br)[C@H]1CCNC1=O 282294486 JFLVLIBXBLDLKY-ZDUSSCGKSA-N 322.206 2.031 30 50 DEEA N#C[C@@H]1CCCN(C(=O)NCc2cc(-c3cccnc3)no2)C1 426358329 NDCTUUHYYUQYGV-LBPRGKRZSA-N 311.345 2.182 30 50 DEEA CN(C)c1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1 4982251 VWMSCMNWTCJRFZ-FOWTUZBSSA-N 303.387 2.065 30 50 DEEA C=CCn1c(COc2ccccc2)nnc1SCC(=O)O 100556856 KOJLXPJHGWYWPR-UHFFFAOYSA-N 305.359 2.220 30 50 DEEA CC1CCN(C/C(O)=N/[C@H]2CCCO[C@@H]2c2cnn(C)c2)CC1 328619904 GJSMZQXQNIECLD-DOTOQJQBSA-N 320.437 2.329 30 50 DEEA COc1cc(/C=N/Nc2nc3ccccc3[nH]c2=O)ccc1O 13597695 QDLPQLZVMMRPSS-RQZCQDPDSA-N 310.313 2.083 30 50 DEEA C[C@H]1CCc2nc(NC(=O)N3CCO[C@@](C)(C#N)C3)sc2C1 1646308462 FTSGJMMEQXCWDH-BONVTDFDSA-N 320.418 2.414 30 50 DEEA C#CC[C@]1(C(=O)OC)CCCN(C(=O)C2CCC3(CC2)N=N3)C1 2325888714 SQYAZJZVIKIDEQ-INIZCTEOSA-N 317.389 2.144 30 50 DEEA CN1CC[C@@H](C/N=C(/O)NCc2ccco2)[C@@H]1c1cccnc1 328633603 SQARXZBMGIFNSX-HOCLYGCPSA-N 314.389 2.371 30 50 DEEA N#Cc1cccc(NC(=O)NCCCc2csc(N)n2)c1 952868869 BOSGQEMXRQBINK-UHFFFAOYSA-N 301.375 2.351 30 50 DEEA CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)C[n+]1cccc(C(N)=O)c1 13154957 OYBMWAADGKMVPE-BMFZPTHFSA-O 319.425 2.077 30 50 DEEA COC(=O)CCCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1 2325904009 BSUJPQYUSOSLLE-UHFFFAOYSA-N 304.195 2.482 30 50 DEEA C=CCNC(=O)c1ccccc1NS(=O)(=O)c1ccccc1 6192509 FGXCSNSOKWFWBO-UHFFFAOYSA-N 316.382 2.403 30 50 DEEA C=CC[C@@H]1N(C(=O)CCCN2C(=O)CN=C2O)CCCC1(C)C 330958137 IJECBGYNLCDKLH-ZDUSSCGKSA-N 321.421 2.116 30 50 DEEA C=CC[C@@H]1N(C(=O)CCCS(C)(=O)=O)CCCC1(C)C 330950491 DAEYEUZNMOMHPB-ZDUSSCGKSA-N 301.452 2.405 30 50 DEEA CCC#CCN1C[C@@H]2CC[C@H](C1)N(Cc1c(C)noc1C)C2=O 91535919 ADVXWMGTHZNJNU-JKSUJKDBSA-N 315.417 2.128 30 50 DEEA C=C(C)C[C@H](NC(C)=O)C(=O)NCc1cccc(OCC)c1 585101382 FLXUKMZACYAIRK-INIZCTEOSA-N 304.390 2.172 30 50 DEEA Cc1nnc([C@H]2CN(c3ncc(C#N)cc3Cl)C[C@@H](C)O2)o1 596505851 VOKNECMZIOGVNX-PRHODGIISA-N 319.752 2.265 30 50 DEEA COC(=O)c1cccc(C(=O)COC(=O)c2ccc(C#N)cc2)c1 758335431 AHUUSVBSNNWOKN-UHFFFAOYSA-N 323.304 2.385 30 50 DEEA Cc1cc(C#N)ccc1C(=O)N(C)C[C@@H]1CCn2ccnc2C1 328620655 HFRIMYGHIOXXLL-OAHLLOKOSA-N 308.385 2.398 30 50 DEEA Cn1nccc1[C@@H]1OCCC[C@H]1CNC(=O)C#CC(C)(C)C 855977371 IYCMIZDZEQICQA-XJKSGUPXSA-N 303.406 2.054 30 50 DEEA C#CCCC1(CCC(=O)N2C[C@H](C)O[C@]3(CCCOC3)C2)N=N1 952880252 DXVKZTJKKNJRLS-GOEBONIOSA-N 319.405 2.139 30 50 DEEA Cn1ncc(NC(=O)OC(C)(C)C)c1B1OC(C)(C)C(C)(C)O1 307029834 JLCGTPBCRDVZIF-UHFFFAOYSA-N 323.202 2.066 30 50 DEEA CC(C)(C)CN1CCN(CC#Cc2ccccc2)C[C@@H]1CCO 20995232 DLJPAIPAHXZAGR-IBGZPJMESA-N 314.473 2.453 30 50 DEEA Cc1nsc(N2CCC([C@@H](O)/C(O)=N/C3CC3)CC2)c1C#N 329487456 XUPHUSFVPDBJPI-CYBMUJFWSA-N 320.418 2.019 30 50 DEEA C[C@H](Cc1ccco1)N1CC(=O)C(c2nc3ccccc3[nH]2)=C1N 218531478 DGHTZTXVBIFUFF-LLVKDONJSA-N 322.368 2.299 30 50 DEEA Cc1cc(C#N)nc(N2CC[C@@H](OCc3c(C)noc3C)C2)n1 367325370 COFVUXGGPCFUER-CQSZACIVSA-N 313.361 2.057 30 50 DEEA C=C[C@@H]1OCC[C@H]1C(=O)N1C[C@@H](C)C(=O)Nc2ccccc21 333909847 WRAZTUDAKXNMTI-JMSVASOKSA-N 300.358 2.199 30 50 DEEA C=C[C@@H](OCc1ccc(OC)cc1)[C@@]1(CO)COC(C)(C)O1 43763045 KONHYGJIRCESTI-NVXWUHKLSA-N 308.374 2.280 30 50 DEEA C=C1[C@@H]([C@@H]2C[C@@H](O)C(=O)O2)[C@H]2[C@H](CO)[C@@]1(C)CC[C@@H]2C(C)C 1772820365 PTGFDIFCKGMAJK-MBQAYPMFSA-N 308.418 2.146 30 50 DEEA CN1CCc2ccc(NCc3cn(C)c4c(C#N)cnn34)cc2C1 2325802114 IVRHZIHYOFHYJD-UHFFFAOYSA-N 320.400 2.144 30 50 DEEA Cc1cc(C#N)nc(N[C@H](C)c2ccc(S(C)(=O)=O)cc2)n1 225537342 NHDPSEYNMCGGPN-LLVKDONJSA-N 316.386 2.233 30 50 DEEA Cc1nsc(N2CCC([C@H](O)/C(O)=N/C3CC3)CC2)c1C#N 329487457 XUPHUSFVPDBJPI-ZDUSSCGKSA-N 320.418 2.019 30 50 DEEA CC(C)(O)C#Cc1ccc(C(=O)NCCCOC2CCCC2)o1 952976251 LPXAPJDLZJUEBL-UHFFFAOYSA-N 319.401 2.481 30 50 DEEA Cc1ccc(S(=O)(=O)N/N=C/c2ccc(C(=O)O)cc2)cc1 443940 WUKMQXRMGZTKNP-MHWRWJLKSA-N 318.354 2.006 30 50 DEEA N/C(=N/c1nc(-c2ccccc2)cc(=O)[nH]1)Nc1ccccc1 13209168 QTRZDRHAVHIINW-UHFFFAOYSA-N 305.341 2.495 30 50 DEEA COc1ccc(OC)c(NC=CC(=O)C2C(=O)CCCC2=O)c1 2049373439 MXHIOHOEIPUUHT-UHFFFAOYSA-N 317.341 2.137 30 50 DEEA CCC(=C1C(=O)CC(C)(C)[C@@H](C(=O)OC)C1=O)N1CCCC1 2049286386 DIXAWOKKVCXKMB-CQSZACIVSA-N 307.390 2.104 30 50 DEEA C[C@@](C#N)(NC(=O)CSCC(=O)Nc1ccccc1)C1CC1 225691396 BEVIZPBLIUVMRW-INIZCTEOSA-N 317.414 2.167 30 50 DEEA COCCOc1cc(B2OC(C)(C)C(C)(C)O2)c(F)cc1C#N 170008722 HPCJSZHOZBEWRQ-UHFFFAOYSA-N 321.157 2.022 30 50 DEEA C=CCN(CC=C)C(=O)CN1CCCC[C@H]1c1nc(C)no1 65462048 NMTYXMHFAFCSAJ-AWEZNQCLSA-N 304.394 2.106 30 50 DEEA Cc1ccc(N2CCC[C@@H](N(C)c3cnccc3C#N)C2)nn1 367529431 PEWGAIZJSTUBKV-OAHLLOKOSA-N 308.389 2.157 30 50 DEEA CCCCc1nc(C)cc(NCCNc2nccnc2C#N)n1 534649317 UBNVVFWIHNERDD-UHFFFAOYSA-N 311.393 2.313 30 50 DEEA C=CCCC(=O)NCc1nnc(SCc2ccccn2)n1C 12455257 QSTJTKZYZZBZKW-UHFFFAOYSA-N 317.418 2.085 30 50 DEEA C[C@H](C(=O)Nc1cccc(C#N)c1)N1C(=O)c2ccccc2C1=O 6743658 MNKAIWUDVDCMLT-LLVKDONJSA-N 319.320 2.181 30 50 DEEA N#Cc1ccccc1/C=C/C(=O)N1CCN[C@H](c2ccncc2)C1 374390339 VEQGOLYCLMNVTK-QWNKOJSDSA-N 318.380 2.140 30 50 DEEA CC1(C)C[C@@]1(C#N)NS(=O)(=O)c1ccc2c(c1)CCCC2=O 296077261 VSTAWLFIQBZGIE-INIZCTEOSA-N 318.398 2.176 30 50 DEEA CCn1ncc(C#N)c1NS(=O)(=O)c1ccccc1Cl 170603074 UGCFVVLXJXOOCR-UHFFFAOYSA-N 310.766 2.229 30 50 DEEA CC[C@@H](C)OCC(=O)N1CC[C@H](n2ccc(N=C(C)O)n2)C1 328614413 VZFGBRVJYYLHEN-YPMHNXCESA-N 308.382 2.080 30 50 DEEA O=C([C@H]1CO1)N(Cc1nnc(-c2ccc(Cl)cc2)o1)C1CC1 1875373228 WOMCMQOZSGJUPT-GFCCVEGCSA-N 319.748 2.280 30 50 DEEA C#CCCC1(CCNC(=O)[C@H](C)Cn2nnc3ccccc32)N=N1 2325891714 XKUHWUBYESGKHJ-CYBMUJFWSA-N 324.388 2.149 30 50 DEEA C#CCCC1(CCC(=O)N2CCC[C@@H](N3CCCC3)C2)N=N1 2325892408 MGBIFWUUMKSBTR-OAHLLOKOSA-N 302.422 2.429 30 50 DEEA CC(C)N(CCC#N)S(=O)(=O)c1cccc2nsnc12 2230355 BIBUMVCSMVRZOF-UHFFFAOYSA-N 310.404 2.004 30 50 DEEA Cc1ccccc1-c1nc(C#N)c(NCCN2CCOCC2)o1 20150149 ZRCRIWPJQSUPGZ-UHFFFAOYSA-N 312.373 2.266 30 50 DEEA Cc1nc2ccccc2c(=O)n1/N=C/c1cc([N+](=O)[O-])ccc1O 36089813 QAIWZXLGDXPKLS-RQZCQDPDSA-N 324.296 2.201 30 50 DEEA C[C@]1(O)CCOC[C@@H]1[C@H]1CCCN1Cc1cc(F)ccc1C#N 285001666 YHCLNVIZYPSXMI-KURKYZTESA-N 318.392 2.449 30 50 DEEA C=CC[C@@H](NS(=O)(=O)c1ccc(C(C)(C)C)s1)C(=O)O 274960989 VAUSDOPZYNDLNE-SECBINFHSA-N 317.432 2.353 30 50 DEEA CC(=O)OCCCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1 169807803 HSYUPQDYVFVDMN-UHFFFAOYSA-N 320.194 2.318 30 50 DEEA CC(O)=Nc1ccn([C@H]2CCN(C(=O)c3ccoc3C)C2)n1 328609305 CSYVPSHITABTTP-LBPRGKRZSA-N 302.334 2.480 30 50 DEEA COc1ncccc1C/N=C(/O)[C@@H]1CCO[C@H]1c1ccnn1C 328642236 YIIOLADVTINHPT-TZMCWYRMSA-N 316.361 2.058 30 50 DEEA CCN1CCN(C(O)=Nc2cc(C)ccn2)C[C@H]1c1ncc[nH]1 328628318 NOPQJQVWLXPZFX-ZDUSSCGKSA-N 314.393 2.037 30 50 DEEA CC#CC(=O)NCc1ccc(CCNC(=O)OC(C)(C)C)cc1 801147096 OWINSICUEGIPGK-UHFFFAOYSA-N 316.401 2.393 30 50 DEEA O=[N+]([O-])c1ccc(N2CCCCC2)c(/C=N\n2cnnc2)c1 22147498 UQVUEQYLQYLDFJ-MFOYZWKCSA-N 300.322 2.059 30 50 DEEA CC1(C)OB(c2cc(F)ccc2N2CCCC2=O)OC1(C)C 170005082 UFXGIIILAMCILV-UHFFFAOYSA-N 305.158 2.252 30 50 DEEA CCC(=O)N1CCC[C@@H]1[C@H]1CCCN1C[C@@H](C#N)CCC#N 229559558 XWFASICDFNIDJX-BZUAXINKSA-N 302.422 2.295 30 50 DEEA Cc1nc2c(s1)CCC[C@H]2C/N=C(/O)NCc1ccnn1C 328616423 BQLUJYXCHSZSAG-NSHDSACASA-N 319.434 2.309 30 50 DEEA CCn1ccnc1CN1CC[C@@H](n2ccc(N=C(C)O)n2)C1 328634817 UGQDQCZROWOLTJ-CYBMUJFWSA-N 302.382 2.154 30 50 DEEA CN1[C@H]2CCC[C@@H]1c1c(nc(N)c(C#N)c1-c1cnn(C)c1)C2 71747665 AOTVBSXCZFJPNX-SMDDNHRTSA-N 308.389 2.017 30 50 DEEA C=CC[C@@]1(C(=O)O)CCCN(CCC(=O)NC2CCCC2)C1 91707684 SHFMVACOJOPHAV-QGZVFWFLSA-N 308.422 2.178 30 50 DEEA CCN(CC)C(=O)CSc1nc(C)cc(COC)c1C#N 15019400 QBCAEWBAHXSDFQ-UHFFFAOYSA-N 307.419 2.369 30 50 DEEA N#Cc1ccc(N2CCC[C@@](O)(Cc3nc(C4CC4)no3)C2)cc1 818144104 CBEZZTDPJHIAGU-GOSISDBHSA-N 324.384 2.393 30 50 DEEA C=CCC(F)(F)C(=O)N1CC[C@H](N(C)Cc2ncoc2C)C1 1775999449 RNUIDYPIKHKQME-LBPRGKRZSA-N 313.348 2.227 30 50 DEEA N/C(=N\OC(=O)c1ccccc1Br)c1cccnc1 4191445 GMRUPONXMAKMQO-UHFFFAOYSA-N 320.146 2.321 30 50 DEEA Cc1ccc(CC(=O)O/N=C(\N)c2cccc([N+](=O)[O-])c2)cc1 4985660 QJYDPGPPHXMGNG-UHFFFAOYSA-N 313.313 2.309 30 50 DEEA N#CCN1C(=O)C2(OCCCO2)c2c(Cl)ccc(Cl)c21 8046727 OWDAYJJQLPJEHB-UHFFFAOYSA-N 313.140 2.453 30 50 DEEA C=CCn1nnc(NC(=O)CSc2ccc(Cl)cc2)n1 10010777 XPJGPCXBERTVSU-UHFFFAOYSA-N 309.782 2.243 30 50 DEEA N#Cc1ccccc1C(=O)N1CCCN(Cc2ccncc2)CC1 77489976 QSOCNZZAYLIZNO-UHFFFAOYSA-N 320.396 2.301 30 50 DEEA C[C@H](C1CC1)n1cc(N/C(O)=N/[C@@H]2CCc3c[nH]nc3C2)cn1 330258177 REQRALGIEFQELV-ZWNOBZJWSA-N 314.393 2.461 30 50 DEEA C=CCn1cc(-c2c(C#N)c(N)nc3c2[C@H]2CC[C@@H](C3)N2C)cn1 71750046 OJNXJICSRWMWEB-SWLSCSKDSA-N 320.400 2.276 30 50 DEEA CCN(CC(=O)N1CCO[C@@H](C)C1)[C@H](C)c1ccc(C#N)cc1 242324498 ZBTSRWHHXHXDLC-LSDHHAIUSA-N 315.417 2.188 30 50 DEEA CCc1cc(C#N)ccc1NC(=O)N(C)[C@H](C)CC(=O)NC 299796652 NWTBMTANMBALEV-LLVKDONJSA-N 302.378 2.109 30 50 DEEA C=CCN1CCC(CNC(=O)COc2ccc(F)cc2)CC1 952961108 LKEAUWBIBSCUCF-UHFFFAOYSA-N 306.381 2.219 30 50 DEEA Cn1ccc(N2CCC[C@H](O/N=C/c3cccc(F)c3)C2=O)n1 170642575 VPNKMHNBTDVULF-BGARDKSCSA-N 316.336 2.105 30 50 DEEA C#CCCC1(CCC(=O)N2CCO[C@H](C(F)(F)F)C2)N=N1 952881494 OSAHMHXONDPWPL-JTQLQIEISA-N 303.284 2.132 30 50 DEEA C#CCCC1(CCNC(=O)c2cc(C)nc3cc(C)nn23)N=N1 2325891054 NXFWXTYTDIPGIB-UHFFFAOYSA-N 310.361 2.042 30 50 DEEA N#Cc1csc(CNC[C@@H]2C[C@H](F)CN2c2cccnn2)c1 328654744 XTSNDZWDKMADIN-STQMWFEESA-N 317.393 2.116 30 50 DEEA COS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 95671155 DJQMSULGPPSGHC-UHFFFAOYSA-N 314.125 2.388 30 50 DEEA C[C@]1(O)CCOC[C@@H]1[C@@H]1CCCN1Cc1ccc(C#N)c(F)c1 408043783 LLYNKCXIWRVCQU-NJAFHUGGSA-N 318.392 2.449 30 50 DEEA N#Cc1ccc(N[C@H]2C[C@H](Cn3cc(Cl)cn3)C[C@@H]2O)cn1 1857531642 HXSYXMPZUGVDMN-LKTVYLICSA-N 317.780 2.055 30 50 DEEA C#CCCC1(CCNC(=O)c2sc3cncn3c2C)N=N1 2325891446 HGLSOMIIWDOOKV-UHFFFAOYSA-N 301.375 2.400 30 50 DEEA Cc1ncc(C/N=C(/O)c2csc(CC(C)C)n2)c(N)n1 328592023 OBSJMLQODKMFRM-UHFFFAOYSA-N 305.407 2.527 30 50 DEEA CC(O)=Nc1ccn([C@@H]2CCN(C(=O)C[C@H]3CCCCO3)C2)n1 328612221 OAMIHRUPGKOLDK-ZIAGYGMSSA-N 320.393 2.224 30 50 DEEA Cc1ccc2c(Cn3cnc(C#N)c3C#N)cc(=O)oc2c1C 180416589 JXUBNTWTQUJBCX-UHFFFAOYSA-N 304.309 2.398 30 50 DEEA N#Cc1cc2n(n1)CCCN(Cc1noc(C3CCCC3)n1)C2 670435522 INOKXRCIXDKMAW-UHFFFAOYSA-N 312.377 2.201 30 50 DEEA Cn1cncc1[C@@H]1C[C@@H](NC(=O)C2(C#N)CCCCC2)CCO1 276345381 QUNUTSLHJLWRQO-ZFWWWQNUSA-N 316.405 2.230 30 50 DEEA CCN(CC)C(=O)Cc1cccc(B2OC(C)(C)C(C)(C)O2)c1 169936187 VWXCDGVNMHZMHK-UHFFFAOYSA-N 317.238 2.397 30 50 DEEA in-vitro CC(=O)Nc1nc(/C(O)=N/C(C)(C)c2noc(C)n2)cs1 330781744 OTPIPSTUIKMGCS-UHFFFAOYSA-N 309.351 2.033 30 50 DEEA N#Cc1cccnc1N1CCC[C@]2(CCC(=O)N(C3CC3)C2)C1 77554284 UMFDTDAFJOLWOP-SFHVURJKSA-N 310.401 2.325 30 50 DEEA C=CCn1c(Cc2ccccc2)nnc1S[C@H]1COC(=O)C1 40545851 SOANWJBJLCHCFI-CYBMUJFWSA-N 315.398 2.463 30 50 DEEA CCOC(=O)C1=C(C)N/C(=C/c2ccc(O)c(OCC)c2)C1=O 97831231 WIBUGJNSMIWYTM-XYOKQWHBSA-N 317.341 2.141 30 50 DEEA biogenic C=CCn1ncc(CN2CCC[C@H](c3cc(O)ncn3)C2)c1C 820505273 LCOPYESHRKBDGO-AWEZNQCLSA-N 313.405 2.253 30 50 DEEA Cc1nc(N)c2c(C)c(C(=O)N(CC#N)C3CC3)sc2n1 1142371824 WZOXTXKABAAAKV-UHFFFAOYSA-N 301.375 2.019 30 50 DEEA CN(Cc1cc(C#N)cs1)C(=O)c1ccn(CC(F)F)n1 887968553 OVFSVMFUQFHMPS-UHFFFAOYSA-N 310.329 2.354 30 50 DEEA C#CCCC1(CCC(=O)NCc2ncnn2-c2ccccc2)N=N1 2325892621 UNGLMUFAXRDMKS-UHFFFAOYSA-N 322.372 2.239 30 50 DEEA N#CC1(CS(=O)(=O)NCc2cccc3[nH]ccc23)CCC1 601538894 GVONRDHLLZKMLR-UHFFFAOYSA-N 303.387 2.281 30 50 DEEA COc1c(B2OC(C)(C)C(C)(C)O2)ccnc1Br 169794026 IGZDSVOBSNWDLY-UHFFFAOYSA-N 313.988 2.152 30 50 DEEA Cc1cc(C#N)cc(C)c1CN[C@@H]1CNCCC12CCOCC2 2325777308 UNTGMVPAWBBGAC-GOSISDBHSA-N 313.445 2.423 30 50 DEEA Cc1cc(C)nc(-n2ncc(C#N)c2NC(=O)c2cccs2)n1 4999317 URGJLXNLVSFYSF-UHFFFAOYSA-N 324.369 2.465 30 50 DEEA N#Cc1ccc(N[C@@H]2COCC[C@@H]2OCc2cscn2)nc1 223791408 URVYKILZJQHFNB-KGLIPLIRSA-N 316.386 2.196 30 50 DEEA O=[N+]([O-])c1cccc(S(=O)(=O)/N=C(\O)c2ccccc2)c1 4103715 DBBBUUKKTZRZFK-UHFFFAOYSA-N 306.299 2.288 30 50 DEEA N#Cc1nc(N2Cc3ccccc3C[C@H]2C(N)=O)ccc1Cl 301525531 NAHYOANZDYCEEF-AWEZNQCLSA-N 312.760 2.023 30 50 DEEA C#CCCC1(CCC(=O)N[C@H]2C[C@H]3CC[C@@]2(C(=O)O)C3)N=N1 2325900999 PSVOFAHDBIZLQL-TYNCELHUSA-N 303.362 2.102 30 50 DEEA CCOC(=O)[C@@]1(C#N)C2(CCCCCC2)[C@@]1(C#N)C(=O)OCC 185502 FPWCLLYWQSSIHM-CALCHBBNSA-N 318.373 2.487 30 50 DEEA CCc1cccc2c(C#N)cn(CC(=O)NC[C@H]3CCCO3)c12 2845731 LTIRSNVJAKQPOE-OAHLLOKOSA-N 311.385 2.371 30 50 DEEA C=CCNc1nc(N)c(C(=O)c2ccc3c(c2)OCO3)s1 2322075 QZGNNZWLTJDKRG-UHFFFAOYSA-N 303.343 2.283 30 50 DEEA Cn1cc(-c2ccc(/C=N/N=c3cncc(Cl)[nH]3)s2)cn1 1875252432 JTHPXDNERKWOTP-FZSIALSZSA-N 318.793 2.460 30 50 DEEA N#Cc1cccc(OCc2cn(C[C@@]3(CN)CC34CCC4)nn2)c1 2325778244 LNGLHMVMJGDIQA-SFHVURJKSA-N 323.400 2.248 30 50 DEEA CCc1nn(C)cc1C/N=C(/O)N1CCC2(CCOCC2)CC1 328883231 NEXKVQBLYPLNMI-UHFFFAOYSA-N 320.437 2.289 30 50 DEEA CC1(C)CN(c2nccnc2C#N)C[C@@H](COc2ccccc2)O1 284864627 FOBFRGGSKKBLHG-HNNXBMFYSA-N 324.384 2.411 30 50 DEEA C=CC[C@@]1(C(=O)O)CCCN(C(=O)c2ccc3c(c2)OCO3)C1 91943746 RRQAMJZCYFPFTN-QGZVFWFLSA-N 317.341 2.298 30 50 DEEA CC(C)(O)C#Cc1ccc(C(=O)NCc2ccccc2F)o1 828166508 TZNMZVCBAJXTTH-UHFFFAOYSA-N 301.317 2.471 30 50 DEEA CC#CC(=O)N(C)C[C@@H](O)COc1cc(Cl)cc(Cl)c1 1875366839 JNUCILOOTAVQQL-GFCCVEGCSA-N 316.184 2.215 30 50 DEEA N#Cc1cccc(CN[C@@H]2CCC(=O)N[C@H]2c2ccccc2)n1 877590182 SZUHTPSTFYQVBH-AEFFLSMTSA-N 306.369 2.063 30 50 DEEA O=[N+]([O-])c1ccc(/C=N/Nc2ccc(S(=O)(=O)O)cc2)cc1 4743947 NMZDLEPFUVJMOF-NTEUORMPSA-N 321.314 2.288 30 50 DEEA C=CCn1cc(CN[C@H](CC(C)C)c2ncnn2C)c(C)n1 55108563 PRUGQOUHPGXUNW-OAHLLOKOSA-N 302.426 2.383 30 50 DEEA CC(C)Oc1cc(N)c([N+](=O)[O-])cc1B1OC(C)(C)C(C)(C)O1 170003317 XMDKLBIITYUJGW-UHFFFAOYSA-N 322.170 2.263 30 50 DEEA N#Cc1cc(C(=O)N2C[C@H](O)C[C@H]2c2cccc(F)c2)ccn1 348242894 LFSQJUMYQOZONS-CVEARBPZSA-N 311.316 2.040 30 50 DEEA COc1cnccc1[C@H](C)/N=C(/O)[C@@H]1CCc2nn[nH]c2C1 329027614 KEWFOIMAKIFSBN-VHSXEESVSA-N 301.350 2.031 30 50 DEEA O=C(c1ccc(C/N=C(/O)N2CC(F)C2)cc1)N1CCCCC1 329552334 JTNIEZVVGGLPEB-UHFFFAOYSA-N 319.380 2.380 30 50 DEEA CCn1cc(N=C(O)[C@@H]2CCO[C@H]2c2ccnn2CC)cn1 328624362 JTZPLSUMOVTMAX-TZMCWYRMSA-N 303.366 2.485 30 50 DEEA N#Cc1cccc(C(=O)N2CCN(c3ccccc3)C(=O)C2)c1 74756910 LEXLRWZYLBGJMY-UHFFFAOYSA-N 305.337 2.047 30 50 DEEA CNC(=O)[C@@H]1CCC[C@@H]1Nc1c(C#N)cnn1-c1ccccc1 585092679 JADKOVPOZQTTJV-CABCVRRESA-N 309.373 2.071 30 50 DEEA C=CCn1c(O)nnc1SCCCN1CCC(F)(F)CC1 1616034670 LNVDHNQHWXRNRA-UHFFFAOYSA-N 318.393 2.383 30 50 DEEA CC1(C)CC(=O)C(=CNCc2ccc(C(=O)O)cc2)C(=O)C1 105301865 GQFAISDHMMAQIG-UHFFFAOYSA-N 301.342 2.317 30 50 DEEA Cc1ccccc1NC(=O)CN1C=C/C(=C2/C=CC=[S+]2)N=C1 409415848 VRZBPXWRHSUOLW-FOCLMDBBSA-O 310.402 2.457 30 50 DEEA Cc1cnc([C@H](C)/N=C(/O)N2CC[C@H](c3nccn3C)C2)o1 329457424 QRCPJEVTURZAQO-RYUDHWBXSA-N 303.366 2.181 30 50 DEEA N#Cc1ccc(CN2CCOC[C@@H]2[C@H]2CCC[C@H]2O)cc1F 331941775 MWGRFCHJQWIBDV-DJIMGWMZSA-N 304.365 2.059 30 50 DEEA C[C@@H](CNC(=O)c1cc(C#N)cn1C)N1CCc2ccccc2C1 176674087 UCONBMOHPGUFHW-AWEZNQCLSA-N 322.412 2.073 30 50 DEEA COCCN1C[C@H](Cc2nc(C(C)C)ccc2C#N)CC1=O 252482327 DCZOZQXRHMDLCH-CYBMUJFWSA-N 301.390 2.114 30 50 DEEA CC[C@H](CC#N)NC(=O)[C@H](NC(=O)OC(C)(C)C)C1CCC1 408521838 PNPFWEHTXMZJQU-CHWSQXEVSA-N 309.410 2.488 30 50 DEEA N#Cc1ccc2nc(N3CCC4(CC3)CNC(=O)O4)ccc2c1 780652604 NRWMYMGXSPXEEY-UHFFFAOYSA-N 308.341 2.185 30 50 DEEA Cc1noc([C@@H]2CCN(C(=O)c3c(F)cc(C#N)cc3F)C2)n1 347362596 AGROECFTLRKXID-SNVBAGLBSA-N 318.283 2.158 30 50 DEEA CC(C)(C)OC(=O)C1CC(F)(CNc2cc[nH]c(=N)c2C#N)C1 2325861282 LDCQRMOSFFBVLX-UHFFFAOYSA-N 320.368 2.238 30 50 DEEA Cn1cccc1/C=N/n1c(S)nnc1COc1ccccc1 8995681 UNIWYTKXLOKSPG-MHWRWJLKSA-N 313.386 2.367 30 50 DEEA CC[C@H](CC#N)NC(=O)c1ccccc1S(=O)(=O)C(F)F 408521729 OYEBXUOKSCDAMX-SECBINFHSA-N 316.329 2.105 30 50 DEEA Cc1noc([C@@H]2CCN(Cc3cn4ccccc4c3C#N)C2)n1 583619812 KDKQZHNYVAPUTK-CYBMUJFWSA-N 307.357 2.492 30 50 DEEA C=CCn1cc(C(=O)Nc2ccn(CC(=O)O)n2)c2ccccc21 122912064 BBRHVOVGXDLHJJ-UHFFFAOYSA-N 324.340 2.361 30 50 DEEA CC1(C)OC(=O)CC[C@]2(C)[C@H]3CCC(=O)O[C@@]3(C)C[C@@H]3O[C@]312 71786547 HTSGPHPZSYMWBH-XNMUYTFRSA-N 308.374 2.362 30 50 DEEA C=CCn1ncc(CN2CCCC[C@H]2CN2CCOCC2)c1C 216267566 FADWDXSZLUWOGQ-SFHVURJKSA-N 318.465 2.064 30 50 DEEA Cc1ccc(C)c(N2CCN(C(=O)c3c[nH]c(C#N)c3)CC2)c1 181351005 ZPMMPEBRVVBZKJ-UHFFFAOYSA-N 308.385 2.466 30 50 DEEA CC[C@@H](C)n1c(=N)c(C#N)cc2c(=O)n3cccc(C)c3nc21 92664 DAHGMKXJUHOBPI-LLVKDONJSA-N 307.357 2.280 30 50 DEEA CC(C)(C)OC(=O)N[C@@H](CC(=O)O)Cc1ccccc1C#N 2385893 HBMUTHPYXNFHBB-CYBMUJFWSA-N 304.346 2.469 30 50 DEEA N/C(=N\OC(=O)c1ccccc1Br)c1ccncc1 4860229 MOVKINDGOSXQTO-UHFFFAOYSA-N 320.146 2.321 30 50 DEEA CC(O)=Nc1ccn([C@H]2CCN(/C(O)=N/Cc3ccco3)C2)n1 328629558 OYZDXBZDUHBHQR-LBPRGKRZSA-N 317.349 2.445 30 50 DEEA C=CCO[C@@H]1OC[C@H](OC)[C@@H](OCc2ccccc2)[C@@H]1OC 216529362 YOWRVZQSDWJRIV-VVLHAWIVSA-N 308.374 2.161 30 50 DEEA Cc1cc(C(=O)N2CC(/N=C(/O)C3CC3)C2)nn1[C@@H](C)C1CC1 330306772 LLOSZAXNLRPBFE-NSHDSACASA-N 316.405 2.353 30 50 DEEA CC1(C)C[C@@H](O)CCN(c2ccc([N+](=O)[O-])c(N)c2C#N)C1 585133127 VIUDIDLPBJREEF-JTQLQIEISA-N 304.350 2.036 30 50 DEEA C=C(C)CN1C(=O)[C@](O)(CC(=O)c2ccncc2)c2ccccc21 5352967 YWSGQEGJLRFGMH-IBGZPJMESA-N 322.364 2.465 30 50 DEEA CC1(C)OB(c2ccc(NN3CCCCC3)nc2)OC1(C)C 169745783 ZKCANNIBKDXFNZ-UHFFFAOYSA-N 303.215 2.194 30 50 DEEA C=CC[C@@H]1C=CC[C@@H](CC=C)N1C(=O)CN1CCCN(C)CC1 65395550 MTVFIIXIVCDYIJ-QZTJIDSGSA-N 317.477 2.302 30 50 DEEA CC(C)(C)OC(=O)N1C[C@H]2C[C@H]1[C@H]2Nc1ncccc1C#N 585132835 ZRXDAKWWWXKMJZ-AGIUHOORSA-N 300.362 2.373 30 50 DEEA N#Cc1cccc(C[C@@H]2CC[C@H](CN3CCSCC3)O2)n1 952854512 CZYYFYZWIDZHJI-JKSUJKDBSA-N 303.431 2.092 30 50 DEEA O=C(O/N=C/c1ccc(O)cc1O)c1cccc([N+](=O)[O-])c1 3151989 LOVGNHSKHALZDJ-OVCLIPMQSA-N 302.242 2.197 30 50 DEEA C/N=C1/S[C@@H](CC(=O)Nc2ccccc2SC)C(=O)N1C 16711654 UILIDAIWUBQGAT-AKCBPTIMSA-N 323.443 2.297 30 50 DEEA N#Cc1ccccc1S(=O)(=O)Nc1cccc([N+](=O)[O-])c1 74848 FQCDEMSAPFDDKJ-UHFFFAOYSA-N 303.299 2.267 30 50 DEEA Cc1cc(=N[C@@H]2CC(=O)N(Cc3ccccc3)C2)[nH]c(C)c1C#N 2356156855 UESCLVQPUFKVRV-MRXNPFEDSA-N 320.396 2.205 30 50 DEEA C[C@H](CCn1cccn1)NC1CCN(c2ncccc2C#N)CC1 65409281 INXCBBSRTXEAQG-OAHLLOKOSA-N 324.432 2.187 30 50 DEEA CC(=O)N(C[C@H]1CCCN1C(O)=Nc1cccc(C)n1)C1CC1 328626303 DZYKJNDSUDJMEN-OAHLLOKOSA-N 316.405 2.411 30 50 DEEA CO[C@@H]1CCC[C@@H]1[C@H]1COCCN1C(=O)c1ccc(C#N)cc1 287065856 WBKBRKHUEUOIDB-BRWVUGGUSA-N 314.385 2.214 30 50 DEEA C=C(C)COc1ccccc1NC(=O)N1CCOC[C@H](CO)C1 95518665 XMOFQTRTRFCIHI-AWEZNQCLSA-N 320.389 2.114 30 50 DEEA N#CCN(C(=O)CSC[C@H]1CCCCO1)c1ccccn1 585125218 KRGXLKRUXLXGHP-CYBMUJFWSA-N 305.403 2.240 30 50 DEEA CCc1ncc(N=C(O)[C@@H]2CCO[C@H]2c2ccnn2C)cn1 328629592 OZZMAHQWSWGMBP-BXUZGUMPSA-N 301.350 2.138 30 50 DEEA N#CCOc1ccccc1C(=O)Nc1ccc(F)c(C(N)=O)c1 919843562 NUZSRMQBVKQFSI-UHFFFAOYSA-N 313.288 2.079 30 50 DEEA CCn1nc(CN2CCN(C3CC3)[C@H](C#N)C2)c2ccccc21 372219605 YCMKDSQEDVCVEN-OAHLLOKOSA-N 309.417 2.228 30 50 DEEA N#Cc1cnc(N2CC[C@](O)(Cc3cccc(Cl)c3)C2)cn1 368424812 AGPGDURJOYNEAA-INIZCTEOSA-N 314.776 2.186 30 50 DEEA C#CCCC1(CCNC(=O)[C@@H]2CCC[C@@H](C(=O)O)CC2)N=N1 2325900755 IGTQSTVJKKJISG-CHWSQXEVSA-N 305.378 2.349 30 50 DEEA C#C[C@@H](C)N(C)C(=O)NCc1nnc(-c2ccccc2)s1 225683146 WKJSTCVAPNVWPS-LLVKDONJSA-N 300.387 2.368 30 50 DEEA COc1ccccc1C[C@H](C)CC(=O)N[C@@H](C#N)[C@H]1CCOC1 245343978 WTDBSYWHBGPWSW-BPUTZDHNSA-N 316.401 2.309 30 50 DEEA CN1CCO[C@H]2CN(c3ccc(C(F)(F)F)c(C#N)c3)C[C@H]21 230217327 GIXIBSFKMZFZIC-KGLIPLIRSA-N 311.307 2.096 30 50 DEEA C[C@@H]1Oc2ccccc2[C@@H]1N/C(O)=N/[C@@H]1CCc2c[nH]nc2C1 329335291 OJZOLWJFTVSJHQ-KANYHAFZSA-N 312.373 2.293 30 50 DEEA CC(=O)N[C@H]1C[C@@H](c2cc(NCc3cccc(C#N)c3)ncn2)C1 252537543 LNRJQPQZDQJCMS-IYBDPMFKSA-N 321.384 2.342 30 50 DEEA CN(C)C1(CNC(=O)c2ccc(C#N)nc2)CCCCCC1 359883557 WLXJAAPQTYNFSE-UHFFFAOYSA-N 300.406 2.338 30 50 DEEA CC1(C)OB(c2cccnc2OCC(F)(F)F)OC1(C)C 169745781 JSYVVFGMCOWXSP-UHFFFAOYSA-N 303.089 2.322 30 50 DEEA in-vitro CCc1nc2sc3c(c2c(=O)n1/N=C/N(C)C)CCCC3 4070995 WUDAMIQDLWDQKD-CXUHLZMHSA-N 304.419 2.252 30 50 DEEA CC1(C)OB([C@@H]2C[C@H]2NC(=O)Cc2ncccc2F)OC1(C)C 1875370569 UIZIVESCRSILKF-ZYHUDNBSSA-N 320.173 2.114 30 50 DEEA C#CCCC1(CCNC(=O)[C@H](N)c2ccc(F)cc2F)N=N1 2325900944 ONBPKHXABLRDNJ-CYBMUJFWSA-N 306.316 2.046 30 50 DEEA CCNC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1OCC 170004412 QVLKQAFKOWZEMU-UHFFFAOYSA-N 319.210 2.134 30 50 DEEA Cc1nc([C@@H]2CCCN2/C(O)=N/[C@@H]2CCCc3c[nH]nc32)no1 329364739 HZSMQLWBXWILPB-NEPJUHHUSA-N 316.365 2.230 30 50 DEEA N#Cc1cnccc1N1CCC[C@H](c2nnc3ccccn23)C1 375396675 WWCOPZKEIAGFFN-ZDUSSCGKSA-N 304.357 2.380 30 50 DEEA Cc1cc(C)c(C#N)c(N[C@@H]2CCN(C(=O)c3ccncc3)C2)n1 370539435 MCERHWBCBUSOIL-OAHLLOKOSA-N 321.384 2.292 30 50 DEEA CCOC(=O)CN(C)Cc1ccc(C#N)cc1Br 181042502 GGUAJYJUOVBONS-UHFFFAOYSA-N 311.179 2.316 30 50 DEEA CC(C)C(=O)N1CCC[C@@H](NC(=O)c2cc(F)cc(C#N)c2)C1 826768230 CDPPHYIANGKNKG-OAHLLOKOSA-N 317.364 2.074 30 50 DEEA C[C@]1(C#N)CCCN(C(=O)c2ccccc2N2CCOCC2)C1 670444885 XOMQHQDSFQRCBG-GOSISDBHSA-N 313.401 2.289 30 50 DEEA C[C@H]1CN(C[C@H]2CCCN2c2cccc(C#N)n2)C[C@@H](C)O1 230145231 DHFAZFHWOHMOOW-IJEWVQPXSA-N 300.406 2.031 30 50 DEEA Cc1c([C@H]2OCC[C@@H]2/C(O)=N/Cc2cscn2)cnn1C 328609916 GDEZADWRILNLMA-AAEUAGOBSA-N 306.391 2.419 30 50 DEEA C=C1C(=O)O[C@@H]2CC(C)=C([C@H](C)CCCOC(C)=O)[C@H](O)[C@H]12 257522677 QKUFZFLZBUSEHN-BBDZHYCFSA-N 308.374 2.145 30 50 DEEA biogenic,in-vitro CC(C)(C)c1ccc(S(=O)(=O)Nc2c[nH]nc2C#N)s1 903191448 WXXFXBIPRQALIB-UHFFFAOYSA-N 310.404 2.441 30 50 DEEA Cc1nnc(C2CCN(C(=O)c3cccc(F)c3C#N)CC2)o1 1875274596 LKUBEBIIDVQSSY-UHFFFAOYSA-N 314.320 2.409 30 50 DEEA N#C[C@@H](NC(=O)c1cc([N+](=O)[O-])ccc1N)c1ccccc1F 225539495 HZFKIEMNFSGNBB-CQSZACIVSA-N 314.276 2.311 30 50 DEEA COC(=O)[C@H]1C(=O)/C(=C/Nc2ccccc2O)C(=O)CC1(C)C 100319001 ZLRQPQJQQWQPOM-ATWMFIQVSA-N 317.341 2.045 30 50 DEEA N#CC1(C[C@@H](O)Cn2nc(-c3ccccc3F)ccc2=O)CC1 601954420 IZNRQMVUROBEJX-GFCCVEGCSA-N 313.332 2.104 30 50 DEEA C=CCn1cc(-c2cn(Cc3ccc(CO)cc3)nn2)c(C)n1 91707009 PQNSXJWHRJLCHO-UHFFFAOYSA-N 309.373 2.177 30 50 DEEA Cc1cc(C)nc(/N=C(/N)NCCc2c[nH]c3ccccc23)n1 13556129 LRXTUBHKBZJFDW-UHFFFAOYSA-N 308.389 2.353 30 50 DEEA biogenic N#C[C@@H]1CCC2(CCOCC2)[C@@H]1N[C@@H]1CC[C@@H]2[C@H]3OCC[C@H]3[C@@H]21 2325794706 NZEFAHPKVUYZSF-PDQWNOJRSA-N 316.445 2.488 30 50 DEEA C[C@@H](NC(=O)c1ccc(C#N)nc1)c1nncn1C1CCCC1 244874439 XBHGEGLROSWLHJ-LLVKDONJSA-N 310.361 2.151 30 50 DEEA CC(C)(O)C#Cc1ccc(CN2CCc3n[nH]cc3C2)s1 820608254 HQZGGQMSRREIIB-UHFFFAOYSA-N 301.415 2.152 30 50 DEEA C=CCN1CCN(C(=O)c2scc3c2CCCC3)CCC1=O 14989744 DLPNTFPCGJICPK-UHFFFAOYSA-N 318.442 2.487 30 50 DEEA C#CCCC1(CCC(=O)N[C@H](CN(C)C)c2ccco2)N=N1 1875382223 VJFINGOUMAWJHD-CYBMUJFWSA-N 302.378 2.354 30 50 DEEA O=C(c1ccc(C#CC2(O)CCCCC2)cc1)N1CCOCC1 2504198 ZNOROTWNPOJTJQ-UHFFFAOYSA-N 313.397 2.206 30 50 DEEA CCCCC#C[C@@](C)(O)CN[C@H](Cc1ccccc1)C(=O)O 3087453 OOQQMOMCIHDPIR-SJLPKXTDSA-N 303.402 2.217 30 50 DEEA Cn1cc(B2OC(C)(C)C(C)(C)O2)c(NC(=O)OC(C)(C)C)n1 222967270 AARRCLBLXYOMQP-UHFFFAOYSA-N 323.202 2.066 30 50 DEEA C=CC[C@@H](O)Cn1ccnc1-c1cc2ccccc2n(C)c1=O 1857688201 XDDUEDPEYBGURT-CQSZACIVSA-N 309.369 2.339 30 50 DEEA Cn1cc([C@H]2OCC[C@@H]2/C(O)=N/Cc2ccccc2CO)cn1 328624765 KELFETKNRIYQGS-JKSUJKDBSA-N 315.373 2.147 30 50 DEEA CCn1cc([C@H]2OCC[C@@H]2/C(O)=N/Cc2ccnc(O)c2)cn1 328645179 SBWNMYUYYCOUSO-DZGCQCFKSA-N 316.361 2.238 30 50 DEEA CC[C@@H](CC#N)NC(=O)c1coc(Sc2ncccn2)n1 585135616 SSPMCBGDRMOOSS-VIFPVBQESA-N 303.347 2.038 30 50 DEEA O=C([C@@H]1CO1)N(Cc1nnc(-c2ccc(Cl)cc2)o1)C1CC1 1875373229 WOMCMQOZSGJUPT-LBPRGKRZSA-N 319.748 2.280 30 50 DEEA Cc1ncc2c(n1)[C@]1(CCCN(C(=O)c3cc(C#N)c[nH]3)C1)CC2 2356144944 SUKHGEKDIYKGMU-GOSISDBHSA-N 321.384 2.105 30 50 DEEA CCCCCCN/C=C1\C(=O)CC(C)(C)[C@H](C(=O)OC)C1=O 100479875 BSNODGMEJXQZST-GETOMWPZSA-N 309.406 2.398 30 50 DEEA Cc1n[nH]c(C)c1CCCN(C)Cc1cc(C#CCO)cs1 952969153 SEJLGPLHGIEBKD-UHFFFAOYSA-N 317.458 2.496 30 50 DEEA N#Cc1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1F 194610215 SXYKPUSHQXAOMF-UHFFFAOYSA-N 321.289 2.406 30 50 DEEA Cc1cc(C)c(C#N)c(NC[C@@H]2CCO[C@@H]2c2nc(C)no2)n1 888078736 RMWIJWPBELYYSH-JSGCOSHPSA-N 313.361 2.451 30 50 DEEA C#CCCC1(CCNC(=O)C[C@H](N)c2ccc(F)cc2F)N=N1 2325900977 PIMLNEFGMZPFNI-AWEZNQCLSA-N 320.343 2.437 30 50 DEEA N/C(=N/N=C/c1ccc(-c2ccc(Cl)cc2)o1)N[N+](=O)[O-] 6998951 KICGLTLYWSESMB-VIZOYTHASA-N 307.697 2.030 30 50 DEEA CN(C)c1ccc(N=C(O)[C@@H]2CCO[C@H]2c2ccnn2C)cn1 328639784 XCISYKSASSZDHY-IUODEOHRSA-N 315.377 2.247 30 50 DEEA C#CCOc1cc([N+](=O)[O-])cc2sc(C(=O)OC)c(N)c12 2807669 KQOGIPCRMMOOFU-UHFFFAOYSA-N 306.299 2.190 30 50 DEEA CN(C)c1cc(N=C(O)N2CCC[C@@H]2c2cccnc2)ncn1 329792271 VBDAVPNKBLRZBM-CYBMUJFWSA-N 312.377 2.320 30 50 DEEA N#CC1(C#N)[C@@H](c2ccco2)N[C@@]23CCCC[C@H]2[C@@]1(C#N)C(=N)O3 245257425 ZMVUGEXYMOTYHF-UWWPHRKUSA-N 321.340 2.361 30 50 DEEA COCCn1nc(C)c(CNc2nc3ccccn3c2C#N)c1C 170593865 OCSIBJJOBWAYEN-UHFFFAOYSA-N 324.388 2.278 30 50 DEEA C=CCN1C[C@@H](C)N(C(=O)c2cnn3cccc(C)c23)C[C@H]1C 1772710949 QIUUNPAJTBFUSM-HUUCEWRRSA-N 312.417 2.364 30 50 DEEA CCN1CCC(=NNS(=O)(=O)c2ccc(Cl)cc2)CC1 4477478 HBHGZGIPJYJHAI-UHFFFAOYSA-N 315.826 2.090 30 50 DEEA C=CCOc1ccc(C(=O)N(C)C[C@@H]2CCCN2C)cc1OC 422017857 IHHOXKRNBVYJIQ-HNNXBMFYSA-N 318.417 2.426 30 50 DEEA CN(Cc1ncccn1)[C@@H]1CCN(/C(O)=N/[C@@H]2C=CCCC2)C1 328629232 IAIKUWVAVWHUCF-HUUCEWRRSA-N 315.421 2.005 30 50 DEEA COC[C@@H]1CCCN(C(=O)c2ccc(C#CC(C)(C)O)cc2)C1 217650777 MYHRDBDOFWYRCP-MRXNPFEDSA-N 315.413 2.308 30 50 DEEA N#Cc1nccc(N2CCCN(C(=O)Oc3ccccc3)CC2)n1 497163851 PKWSWYSSQHXPMC-UHFFFAOYSA-N 323.356 2.059 30 50 DEEA N#Cc1cc(O)cc(C(=O)NC[C@@H](CO)C2CCCCC2)c1 590511061 LDOOEOKZYPUIND-HNNXBMFYSA-N 302.374 2.182 30 50 DEEA C[C@H]1S/C(=N/N=C/c2cccc(Br)c2)NC1=O 4474906 SUWLHSPMWCUXEL-NRLRWNIESA-N 312.192 2.391 30 50 DEEA CN1CCC[C@@]2(CCN(C(=O)NCC(C)(C)CCC#N)C2)C1 458773277 UBKQBFJJIIXUOC-QGZVFWFLSA-N 306.454 2.444 30 50 DEEA C=CCNS(=O)(=O)c1ccc(NC(=O)c2cccs2)cc1 4437066 KEESGYHSEMRDSO-UHFFFAOYSA-N 322.411 2.465 30 50 DEEA O=C(c1c[nH]c(=O)[nH]1)N(CC#Cc1ccccc1)C1CCCC1 55195578 RJGJPAGNOJINQE-UHFFFAOYSA-N 309.369 2.140 30 50 DEEA O=C(O)C1(C(=O)NCC#Cc2ccc(C(F)(F)F)cc2)CC1 154959231 JORDXIGSFOVOKQ-UHFFFAOYSA-N 311.259 2.038 30 50 DEEA N#C[C@@H]1CN(C(=O)c2cc3n(n2)CCC3)C[C@H]1c1ccccc1 333057765 HVBSOQUHCVHQOV-ZBFHGGJFSA-N 306.369 2.209 30 50 DEEA C#CCN(C)CCCNC1CCN(CCc2ccccc2)CC1 295127370 ZMYFEUOWINLUES-UHFFFAOYSA-N 313.489 2.238 30 50 DEEA C=CCSc1nc(O)c2c(n1)NC(=O)C[C@@H]2c1ccncc1 670416160 UGXBOBZBCMWUBM-SNVBAGLBSA-N 314.370 2.329 30 50 DEEA CCCN(Cc1ccc(C#N)cc1)S(=O)(=O)Cc1ccno1 1462841445 QMTUTFOBRJJYIY-UHFFFAOYSA-N 319.386 2.288 30 50 DEEA C#C[C@H](CO)NC(=O)Nc1ccc2oc(C(C)(C)C)nc2c1 585120026 HYXZALSZMWCWBZ-SNVBAGLBSA-N 301.346 2.241 30 50 DEEA N#CC1(c2ccccc2)CCN(CC[C@H]2COCCO2)CC1 1800414971 ZISJMQYSGQMNIS-KRWDZBQOSA-N 300.402 2.349 30 50 DEEA C=CCC[C@@H](NC(=O)N1CCS(=O)(=O)CC1)c1ccccc1 160369344 MWFKCLYVINLYBN-OAHLLOKOSA-N 322.430 2.134 30 50 DEEA N#Cc1cc(NC(=O)N2CCOCC2)ccc1OC(F)(F)F 282921192 DVALIAUDHDMQQC-UHFFFAOYSA-N 315.251 2.321 30 50 DEEA CN(CCCNC(=O)N1CCC(C#N)CC1)c1ccccc1 144009321 LHRGDIMXYKOILK-UHFFFAOYSA-N 300.406 2.458 30 50 DEEA N#Cc1ccnc(N2C[C@@H]3CC[C@H](C2)N(CC2CCC2)C3=O)c1 91951827 YBTGANZQVIXQOE-JKSUJKDBSA-N 310.401 2.181 30 50 DEEA CN(/C(N)=N/CCN1CCc2c(Cl)cccc2C1)C1CC1 189387621 FWCMOYHDSYGECT-UHFFFAOYSA-N 306.841 2.107 30 50 DEEA CCn1nccc1[C@@H]1OCCC[C@H]1CNc1nccc(C#N)n1 886081938 IZLAPSKPKDGKMT-SWLSCSKDSA-N 312.377 2.144 30 50 DEEA N#CCNC(=O)[C@H]1C[C@@]12CCc1cc(Br)ccc12 253395682 OWTIWVSSOFUEKV-TZMCWYRMSA-N 305.175 2.293 30 50 DEEA CN1CCCN(c2oc(-c3ccccc3F)nc2C#N)CC1 334163212 WWPBJJSNNHCGIZ-UHFFFAOYSA-N 300.337 2.494 30 50 DEEA C=CC[C@]1(CO)CCCN(CC(=O)NCc2ccccc2F)C1 91547422 HEZUVYIGCHMAQE-SFHVURJKSA-N 320.408 2.093 30 50 DEEA N#Cc1c[nH]c(C(=O)N2C[C@@H](O)C[C@@H]2c2cc(F)ccc2F)c1 269814108 DECCWTJYJNWVPK-XHDPSFHLSA-N 317.295 2.113 30 50 DEEA CN1C[C@@H](NC(=O)c2cccc(C#N)c2)CC[C@H]1C(F)(F)F 583618081 APRDKUOSZUGNOF-STQMWFEESA-N 311.307 2.313 30 50 DEEA COc1ccc(CN2C[C@H](OC)C[C@H]2c2ncc[nH]2)cc1C#N 591632614 DIGWMKIQPKKHRM-CABCVRRESA-N 312.373 2.252 30 50 DEEA Cc1nnc(N2CCC[C@](O)(C(F)(F)F)CC2)c(C#N)c1C 319007943 MLKNCERNPCFVHW-CYBMUJFWSA-N 314.311 2.249 30 50 DEEA Cc1ccccc1C(=O)NCC(=O)N[C@]1(C#N)CCC[C@H](C)C1 154963377 LCNQOFLASPTSIS-SCLBCKFNSA-N 313.401 2.314 30 50 DEEA CCC(C)(C)c1cc(-c2c[nH]nc2C(=O)OC)c(C#N)c(N)n1 71748449 PGGKOQCXUMPKDS-UHFFFAOYSA-N 313.361 2.400 30 50 DEEA CC(C)(C)OC(=O)N1CCC(C#N)(N2CCSCC2)CC1 222910083 XUSGUOFQRPOTSI-UHFFFAOYSA-N 311.451 2.328 30 50 DEEA C=CCN1CCC(Nc2ccc3nnc(C(C)(C)C)n3n2)CC1 274776942 COLHKBBRMGTVDU-UHFFFAOYSA-N 314.437 2.484 30 50 DEEA N#Cc1c[nH]c(C(=O)N2CCO[C@@H](c3ccc(F)cc3F)C2)c1 187109898 KTMJLLNGKIXGNZ-OAHLLOKOSA-N 317.295 2.378 30 50 DEEA COc1ccc(-c2ccc(/C=N/n3cnnc3)o2)c([N+](=O)[O-])c1 275815 IRBSRVKRRLHFFB-REZTVBANSA-N 313.273 2.337 30 50 DEEA Cn1c(O)nnc1[C@H]1[C@H](C2CC2)CCN1c1ccc(C#N)cc1 1875400437 ZSVUFPSWVUGFGE-LSDHHAIUSA-N 309.373 2.370 30 50 DEEA CCn1cc([C@@H]2OCCC[C@H]2CNc2nccc(C#N)n2)cn1 886074679 MYPFYAVJMJKMDJ-SWLSCSKDSA-N 312.377 2.144 30 50 DEEA S=C(NCc1cccnc1)N/N=C/c1ccc(C2CC2)nc1 2325792663 BFGQZSHBPULZEX-RGVLZGJSSA-N 311.414 2.352 30 50 DEEA Cc1[nH]c(=O)c(C#N)cc1-c1nc(C(C)C)nn1-c1ccccn1 67880427 GPYPDZNTIHZSJH-UHFFFAOYSA-N 320.356 2.321 30 50 DEEA Cn1nccc1CCC(=O)N1CCC(C#N)(c2ccccc2)CC1 216299249 IGPMWIZCLZLKFM-UHFFFAOYSA-N 322.412 2.437 30 50 DEEA N#Cc1c(F)cccc1C(=O)N[C@@H]1CCN(c2cccnc2)C1 372408137 GENZSMSISCXFGN-GFCCVEGCSA-N 310.332 2.101 30 50 DEEA CC(=O)Nc1c[nH]nc1[C@H]1CCCN(c2cccnc2C#N)C1 377988178 OHLOZGRBSNXUOG-LBPRGKRZSA-N 310.361 2.019 30 50 DEEA COc1ccc(NC(=S)N[C@@]2(C)CC[S@@+](=O)(O)C2)cc1 334159538 VDZRCNGMDITPHJ-ZDUSSCGKSA-P 315.440 2.117 30 50 DEEA C=CC[C@@]1(CO)CCCN(C(=O)c2ccc(CN(C)C)o2)C1 91548485 FNCYFRKMEQAKQT-QGZVFWFLSA-N 306.406 2.132 30 50 DEEA COc1cc(C#N)ccc1CN1CCN(CC(F)(F)F)CC1 179652931 OYALZKQGJTWAMQ-UHFFFAOYSA-N 313.323 2.247 30 50 DEEA Cc1ccc(N=C(O)N[C@H]2CCO[C@@H]2c2nccn2C)c(C)n1 328623098 IVWIVUAGVKZOGP-KBPBESRZSA-N 315.377 2.097 30 50 DEEA CN1C(=O)C[C@@H](NCc2ccc(C#N)c(F)c2)[C@@H]1c1cccnc1 583620147 HDOFGOFFGHPGEE-AEFFLSMTSA-N 324.359 2.154 30 50 DEEA CC(=NNc1ccc(S(N)(=O)=O)cc1)c1ccc(C)cc1 916240420 JCRSPJLUSHTDDS-UHFFFAOYSA-N 303.387 2.479 30 50 DEEA COc1ccccc1-c1cnc([C@@H]2CCCN2C(=O)[C@@H]2CO2)[nH]1 1875372680 KSEBQWOXLIWMTQ-ZFWWWQNUSA-N 313.357 2.148 30 50 DEEA CN(Cc1ccccc1)C1CN(C(=O)Cc2ccc(C#N)cc2)C1 288289813 HOWBLYOJXSRXNE-UHFFFAOYSA-N 319.408 2.444 30 50 DEEA C=C(Br)CN1CCOC[C@@H]1CC(=O)c1ccco1 120941441 WQZNLQPKIYGLLQ-NSHDSACASA-N 314.179 2.462 30 50 DEEA COc1cccc2c1CCN(c1nccc(C#N)c1[N+](=O)[O-])CC2 253431584 SJIUTOVIHLVUTA-UHFFFAOYSA-N 324.340 2.475 30 50 DEEA CO[C@@H]1C[C@@H](c2nc(C)n[nH]2)N(Cc2cc(F)ccc2C#N)C1 284585168 KDUZIBKQNITLTA-CABCVRRESA-N 315.352 2.086 30 50 DEEA CC1(C)OB(c2ccccc2OC[C@@H]2CCOC2)OC1(C)C 381624208 HMWHOEYASZUGLF-CYBMUJFWSA-N 304.195 2.401 30 50 DEEA CN1CCC[C@@H]1CCNC(=O)c1cccc(C#CC(C)(C)O)c1 823771515 ZMNZRKOFORLEEX-QGZVFWFLSA-N 314.429 2.023 30 50 DEEA C=CCc1cc(CN[C@@H]2CC=CC[C@H]2C(N)=O)ccc1OC 952961384 SZZVTVAPGPBXAY-HZPDHXFCSA-N 300.402 2.333 30 50 DEEA Cc1nnc([C@H]2CN(c3c(F)cc(C#N)cc3F)C[C@@H](C)O2)o1 596505251 RZNDRDMHPVGDQI-AMIZOPFISA-N 320.299 2.494 30 50 DEEA CCCCCCCCCCNC(=O)C[n+]1cccc(C(N)=O)c1 100443963 PCMPQYVVQCDGLT-UHFFFAOYSA-O 320.457 2.330 30 50 DEEA in-vitro Cn1cc(CN2CC[C@@H](c3ccccc3)[C@@H](CO)C2)cc1C#N 377704435 RXRGZDQFCXMEIC-MJGOQNOKSA-N 309.413 2.495 30 50 DEEA CCOC(=O)c1cn(CC(=O)c2ccc(C)s2)nc1C#N 1875347527 WQIIVZBPZGTAJR-UHFFFAOYSA-N 303.343 2.184 30 50 DEEA CO[C@H]1CC[C@@H]2[C@@H](OC)CC[C@@H]1N2C(=O)NCC(C)(C)CC#N 2325784455 HDMGUAIFXNIDRZ-XGUBFFRZSA-N 323.437 2.293 30 50 DEEA C[C@@H]1c2ccccc2CCN1Cc1cc(O)n2ncc(C#N)c2n1 1459633384 KAFAIUDJLOBEPE-GFCCVEGCSA-N 319.368 2.426 30 50 DEEA COc1ccc(OC)c(NC(=O)C[n+]2cc3ccccc3cn2)c1 2519846 JGPARIUDRWHFLJ-UHFFFAOYSA-O 324.360 2.178 30 50 DEEA Cc1cc([N+](=O)[O-])nn1CCCC(=O)Nc1ccc(C#N)cc1 2883805 GOMRSILKVDSXIG-UHFFFAOYSA-N 313.317 2.390 30 50 DEEA N#Cc1ccc(/C=N/N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)cc1 105209718 XPQVEXHNVYPCAX-RQBRUANVSA-N 317.348 2.089 30 50 DEEA Cc1cccc([C@@H](C)NC(=O)C(=O)Nc2ccc(C#N)cn2)c1C 225688590 WOSBWGIMGJSKTB-CYBMUJFWSA-N 322.368 2.386 30 50 DEEA CC(C)=CCN1CCN(CC#Cc2ccccc2)C[C@@H]1CCO 20536338 AVQFTPFWZBDFOL-FQEVSTJZSA-N 312.457 2.373 30 50 DEEA CCN1C(=O)/C(=C/c2ccc(F)cc2)S/C1=N\n1cnnc1 5598027 XMVJLACMAQTAHB-NSIGFGTQSA-N 317.349 2.173 30 50 DEEA Cc1ccnc(N2CCC(OC[C@H]3CCOC3)CC2)c1C#N 378648748 IZTYEJADAXTDNX-AWEZNQCLSA-N 301.390 2.284 30 50 DEEA COc1ccc(C(=O)CN2C=C/C(=C3/C=CC=[S+]3)N=C2)cc1 328579885 KAIUKWHQVNQMHF-BMRADRMJSA-N 311.386 2.402 30 50 DEEA C=C(C)CS(=O)(=O)N1CCO[C@H](c2ccc(F)c(C)c2)C1 189781785 JMJDHAGKXAAGQT-HNNXBMFYSA-N 313.394 2.413 30 50 DEEA C=CCOc1ccccc1OCCSc1nc(N)cc(=O)[nH]1 16527089 BQDJFVZYXIFZJR-UHFFFAOYSA-N 319.386 2.088 30 50 DEEA Cn1cc(CC/C(O)=N/CCOc2cncc(Cl)c2)cn1 328590009 VMGBUSLDIHDPJA-UHFFFAOYSA-N 308.769 2.437 30 50 DEEA Cc1cc(C#N)cnc1N1CC[C@H](C2CC2)[C@H]1c1nnc(O)n1C 1875399748 IOPHPJWRRMXJCZ-KGLIPLIRSA-N 324.388 2.073 30 50 DEEA N/C(=N\OC(=O)COc1cccc2ccccc12)c1ccccn1 4893475 GTZCMLVRDUPMJU-UHFFFAOYSA-N 321.336 2.477 30 50 DEEA CCCc1ncc(CN2CCN(c3ncccc3C#N)CC2)cn1 65451283 YILXCBKBFXDXME-UHFFFAOYSA-N 322.416 2.018 30 50 DEEA CCCc1nc(CN2CC[C@@H](n3ccc(N=C(C)O)n3)C2)no1 328643365 YUXYOKQUAUNAGA-GFCCVEGCSA-N 318.381 2.274 30 50 DEEA C=C(Br)CN1CCOC[C@H]1CC(=O)c1ccco1 120941593 WQZNLQPKIYGLLQ-LLVKDONJSA-N 314.179 2.462 30 50 DEEA N#Cc1cc([N+](=O)[O-])ccc1N[C@H](C(N)=O)c1ccc(F)cc1 129667647 HGYYVQJOGPHCRU-AWEZNQCLSA-N 314.276 2.244 30 50 DEEA Cc1nc2n(n1)CCC[C@@H]2NC(=O)Nc1scc(C)c1C#N 239475419 AOCBMPWCXBZQHT-NSHDSACASA-N 316.390 2.485 30 50 DEEA N#Cc1ccc(N2CCN(CCC(=O)c3ccccc3)CC2)nc1 182073709 ZWPDHSOBLXPWPT-UHFFFAOYSA-N 320.396 2.348 30 50 DEEA C[C@@H](C#N)CN(C)c1ccc(C(=O)NC2CC2)cc1[N+](=O)[O-] 271683857 ZONOKBJVKZMEEB-JTQLQIEISA-N 302.334 2.083 30 50 DEEA N=C(N/N=C/c1ccc(F)cc1)N/N=C/c1ccc(F)cc1 2869993 AOLFEVCPUHDWDH-LQGKIZFRSA-N 301.300 2.447 30 50 DEEA COc1ccccc1C(=O)O/N=C(\N)c1cccc([N+](=O)[O-])c1 4946739 YJEKTCYCESXZFJ-UHFFFAOYSA-N 315.285 2.081 30 50 DEEA C#CCSCCNC(=O)N1CCC[C@@H]1[C@@H]1C[C@@H](C)CC[C@@H]1O 252487800 IBSLMIAFBQINDK-JONQDZQNSA-N 324.490 2.324 30 50 DEEA CC1(C)C(=O)NCCN1CC#Cc1ccc(C(F)(F)F)cc1 177116624 AWYPUZVVZMYGOS-UHFFFAOYSA-N 310.319 2.267 30 50 DEEA C[C@@H]1[C@H]2C[C@@H]([C@@H](S(=O)(=O)NC(C)(C)C)/C2=N/O)C1(C)C 253388946 RTTJPHZSHCNADL-YSTCIBEUSA-N 302.440 2.215 30 50 DEEA COc1ccc(OCC#CCn2cnc3ccccc3c2=O)cc1 4978502 SORISXWSERPCPI-UHFFFAOYSA-N 320.348 2.488 30 50 DEEA CCCCCCCCNC(=O)N1C[C@@H]2CNC[C@]2(CN(C)C)C1 1772705286 GKMLJFQSYMLMDN-WMZOPIPTSA-N 324.513 2.140 30 50 DEEA C=CCOc1ccc(CNCCN2CCOCC2)cc1OCC 19370696 LLYLXMVIBLLZNG-UHFFFAOYSA-N 320.433 2.072 30 50 DEEA Cc1nc2c(s1)CCC[C@H]2CN/C(O)=N/Cc1cnn(C)c1 328630406 PUGFQFGNIFPVMM-LBPRGKRZSA-N 319.434 2.309 30 50 DEEA Cn1cc(C[N@]2C[C@@H]2COc2cnc3ccc(C#N)cc3c2)cn1 1875378613 HTLQHSFAVHACRV-WAIKUNEKSA-N 319.368 2.103 30 50 DEEA CCn1nccc1[C@@H]1OCC[C@H]1/C(O)=N/[C@@H](C)Cn1ccnc1 328628305 NNVUTILNKROBIH-GZBFAFLISA-N 317.393 2.222 30 50 DEEA Cc1nc(C(C)C)oc1/C(O)=N/C[C@@H]1CCCS(=O)(=O)C1 329127462 ZAQIYTGUSIIYPT-NSHDSACASA-N 314.407 2.236 30 50 DEEA CC(=O)Nc1c[nH]nc1[C@@H]1CCCN(c2cccnc2C#N)C1 377988174 OHLOZGRBSNXUOG-GFCCVEGCSA-N 310.361 2.019 30 50 DEEA N#Cc1ccc(F)cc1CN1CCOC[C@@H]1[C@H]1CCC[C@H]1O 284877763 RTFPRDDFTOAZGL-BRWVUGGUSA-N 304.365 2.059 30 50 DEEA C=C[C@](C)(O)C(=O)N1CCC(c2ccccc2C(=O)O)CC1 585134694 GSJBYAOWYBIIDD-KRWDZBQOSA-N 303.358 2.028 30 50 DEEA Cn1nccc1[C@@H]1OCC[C@H]1CNc1nc2c(cc1C#N)CCC2 278791356 QGBRYXPWXOMFOP-SUMWQHHRSA-N 323.400 2.365 30 50 DEEA CC(C)c1ccc(OCC(=O)O/N=C(\N)c2ccncc2)cc1 4819814 RYIRVAMYCJYLKK-UHFFFAOYSA-N 313.357 2.448 30 50 DEEA N#Cc1cccc(NC(=O)N[C@H](C(N)=O)c2ccc(F)cc2)c1 225510687 TVFGIZVRJWBPFQ-AWEZNQCLSA-N 312.304 2.045 30 50 DEEA O=[S@]1CC[C@@H](/N=C(/O)NC2(Cc3cccc(F)c3)CCC2)C1 330155003 NULVXTPINPDESN-PEBXRYMYSA-N 324.421 2.316 30 50 DEEA N#Cc1cccnc1N[C@@H]1CC(=O)N(Cc2cccc(F)c2)C1 72161706 WWNIWVZHXWBIOT-OAHLLOKOSA-N 310.332 2.305 30 50 DEEA O=C(O)CCN(/N=C1\C(=O)Nc2ccccc21)c1ccccc1 4693664 JBSRGGBSYYNDGY-UHFFFAOYSA-N 309.325 2.324 30 50 DEEA C=CCc1cc(-c2cc(C[C@H](O)CO)ccc2O)ccc1O 14585208 LHJCLTLPXXKFTJ-HNNXBMFYSA-N 300.354 2.389 30 50 DEEA biogenic,in-vitro COc1cccc([C@@H]2C[C@@H](O)CN2C(=O)c2ccc(C#N)o2)c1 353027136 MDVMKBLMKWCVQC-DOMZBBRYSA-N 312.325 2.108 30 50 DEEA C#CCCC1(CCC(=O)N[C@H]2CCc3c(cnn3CC)C2)N=N1 2325892772 BHMGBBYRIYDMEV-AWEZNQCLSA-N 313.405 2.232 30 50 DEEA C=CCOc1ccc(CNCc2cc(=O)[nH]cn2)cc1CC=C 65467583 WRPDJJHHVBSFKE-UHFFFAOYSA-N 311.385 2.353 30 50 DEEA CCc1csc(N=C(O)N2CC[C@H](c3nc(C)no3)C2)n1 329010357 HWTGQKPXCXHKKX-VIFPVBQESA-N 307.379 2.432 30 50 DEEA CC(O)=Nc1ccn([C@H]2CCN(Cc3noc(C(C)C)n3)C2)n1 328617193 CKXRWBYQWVYTCF-LBPRGKRZSA-N 318.381 2.444 30 50 DEEA Cc1cc(/C(O)=N/[C@H]2CCCC[C@H]2n2cc(CO)nn2)c(C)o1 328606086 QJUYNTAZINLTCR-LSDHHAIUSA-N 318.377 2.469 30 50 DEEA CCCn1cc(N=C(O)[C@@H]2CCO[C@H]2c2ccnn2C)cn1 328627943 NEZDYCMNGBTRIQ-TZMCWYRMSA-N 303.366 2.392 30 50 DEEA C/N=C(/O)Cn1cc(N=C(O)CC[C@@H]2CCCCN2C)cn1 330290474 FWSYBUXRDOJWSU-ZDUSSCGKSA-N 307.398 2.322 30 50 DEEA C=CCNC(=O)CCN1CCCN(c2ccc(F)cc2)CC1 244858507 VMNIVHZOAYOJMM-UHFFFAOYSA-N 305.397 2.030 30 50 DEEA Cc1nc(O)c2c(n1)CN(c1nc(C)c(C#N)cc1Cl)C2 585132789 WBLKPHDFHIXMMO-UHFFFAOYSA-N 301.737 2.239 30 50 DEEA C=C1CCN(S(=O)(=O)c2ccc(C(C)(C)C(=O)O)cc2)CC1 582856455 AVGASIVVSZVKDV-UHFFFAOYSA-N 323.414 2.390 30 50 DEEA O=C1CCN2[C@H](c3ccccc3)C(=[N+]([O-])O)[C@H](c3ccccc3)N12 5684649 ZGMOOSQBBYEDIT-SJORKVTESA-N 323.352 2.272 30 50 DEEA COc1ccc(Cl)cc1N/C(S)=N/N1CCOCC1 13496746 HYYYZLKCFJTFHV-UHFFFAOYSA-N 301.799 2.294 30 50 DEEA N#Cc1ccccc1NC(=O)C[C@@H]1Nc2ccccc2NC1=O 46781 YXMSKPHUAAJUQP-HNNXBMFYSA-N 306.325 2.320 30 50 DEEA N#Cc1ccc(N2CCC(c3ccccc3CN)CC2)nc1N 2325789108 PGFJXGOPXKMNAN-UHFFFAOYSA-N 307.401 2.378 30 50 DEEA CCN(CC)C(=O)[C@@H]1CCCN1c1nc(C2CC2)ncc1C#N 2325795861 APZODCZIZMUVGQ-AWEZNQCLSA-N 313.405 2.063 30 50 DEEA CN(CC1CC1)C[C@@H]1CN(/C(O)=N/[C@H]2C=CCCC2)CCO1 328625605 DICWWJBTPNLYOH-JKSUJKDBSA-N 307.438 2.052 30 50 DEEA N#C[C@H]1CN(C(=O)C2(c3ccccc3)CC(F)(F)C2)CCO1 368147326 HOWJTOWBDQXQQX-ZDUSSCGKSA-N 306.312 2.104 30 50 DEEA C(#C[C@H](c1ccc2c(c1)OCO2)N1CCOCC1)c1cccnc1 96130498 PVCZTOGLOKHJCS-QGZVFWFLSA-N 322.364 2.235 30 50 DEEA CN(CC#N)[C@H]1c2ccccc2N(C(=O)OC(C)(C)C)C[C@@H]1O 408523506 KNWSHGNNMSFHMH-GJZGRUSLSA-N 317.389 2.299 30 50 DEEA CO[C@@H](/C(O)=N/CC1(N2CCCCC2)CCOCC1)C1CC1 328588958 VDCKZLMAJVKGSY-OAHLLOKOSA-N 310.438 2.403 30 50 DEEA Cn1ccnc1[C@H]1OCC[C@@H]1/N=C(/O)[C@H](C1CC1)N1CCCC1 328641341 XUGLDMRWRRMGPZ-KKUMJFAQSA-N 318.421 2.081 30 50 DEEA Cc1cc(S(=O)(=O)Nc2c(C#N)c(C)nn2C)sc1C 585129252 CUPWNPFYUBZSIC-UHFFFAOYSA-N 310.404 2.079 30 50 DEEA C#CCCC1(CCC(=O)NCc2ccc3c(=O)cc[nH]c3c2)N=N1 952883038 VYHRAXZBULYCJO-UHFFFAOYSA-N 322.368 2.500 30 50 DEEA COc1cc(C#N)c(NC(=O)CN2CCC(C)CC2)cc1OC 4625491 XXQUXFMOEVYORY-UHFFFAOYSA-N 317.389 2.246 30 50 DEEA N#Cc1ncccc1S(=O)(=O)N1CCS[C@H]2CCCC[C@@H]21 253428841 BJJPWHMYNLKVAV-STQMWFEESA-N 323.443 2.002 30 50 DEEA C/C(=N/NS(=O)(=O)c1ccc(C)c(C)c1)c1ccncc1 15934500 DTYUXVSZBMGYRX-LGMDPLHJSA-N 303.387 2.401 30 50 DEEA COc1ccc(CN2CCC[C@@](C)(C#N)C2)cc1OCC(=O)O 534631021 FKHCPKSSOPJRFB-KRWDZBQOSA-N 318.373 2.284 30 50 DEEA N#CCCN(Cc1ccco1)C(=O)C(=O)Nc1ccc(C#N)cc1 164250294 CPEORQMEUSJQGX-UHFFFAOYSA-N 322.324 2.032 30 50 DEEA COC(=O)[C@@]1(C)CCCN1C(=O)c1c(F)cc(C#N)cc1F 187639297 MGXILEFVJCHYCX-OAHLLOKOSA-N 308.284 2.004 30 50 DEEA N#CC1(CS(=O)(=O)N2Cc3ccccc3C(F)(F)C2)CC1 1616022246 FTYXQWQATSKXQS-UHFFFAOYSA-N 312.341 2.228 30 50 DEEA C#CCCCCC(=O)NS(=O)(=O)c1nc2ccccc2s1 888099244 DNBXNPHCTATWOA-UHFFFAOYSA-N 322.411 2.295 30 50 DEEA C=CCN(Cc1ccco1)C(=O)c1ccc(Cn2cnnn2)cc1 55308025 ULBMKMSHFPECJZ-UHFFFAOYSA-N 323.356 2.143 30 50 DEEA Cc1nc([C@H]2CCCN2CC(=O)N[C@](C)(C#N)C2CC2)cs1 249491846 YPLRARLGKUQYBX-GDBMZVCRSA-N 318.446 2.397 30 50 DEEA C=CC[C@]1(C(=O)O)CCCN(C(=O)c2cnn3c2CCCC3)C1 91459613 IMGNCGFQGARHHT-KRWDZBQOSA-N 317.389 2.103 30 50 DEEA C=CCNCc1ccc(OC[C@@H](O)CN(CC)CC)c(OC)c1 15065171 AMQGOYZBRLODEH-INIZCTEOSA-N 322.449 2.052 30 50 DEEA CCc1ncc(/C(O)=N/[C@H]2CCO[C@@H]2c2c(C)nn(C)c2C)[nH]1 328611284 LAYCOBCUWXZABK-NHYWBVRUSA-N 317.393 2.157 30 50 DEEA N#Cc1ccc(C(=O)N[C@H]2CCCN(CC(F)(F)F)C2)s1 331357467 TYYBIXUDUDZCOE-VIFPVBQESA-N 317.336 2.376 30 50 DEEA N#Cc1ccc(F)cc1CN1CCC[C@@H]1[C@H]1COCC[C@@H]1O 331853519 DXYYDORZLQRANH-ZACQAIPSSA-N 304.365 2.059 30 50 DEEA N#Cc1ccc2c(c1)CN(C(=O)N[C@@H]1CCC[C@@H](C(=O)O)C1)C2 2325778112 ABXHPLFGSYPTKF-IUODEOHRSA-N 313.357 2.227 30 50 DEEA CO[C@@H]1CCN(C(=O)N=c2[nH]c(C)c(C#N)s2)[C@H](C2CC2)C1 2325810482 NCLUDJRAHXFWGP-NEPJUHHUSA-N 320.418 2.166 30 50 DEEA CC(=O)C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1ccccc1F 237291 DWKLFZQIVRMCLB-XHDPSFHLSA-N 319.332 2.289 30 50 DEEA CCCCCn1c(=N)c(C#N)cc2c(=O)n3ccccc3nc21 100660410 PEWITIRXGBXLQK-UHFFFAOYSA-N 307.357 2.191 30 50 DEEA C=CC[C@H]1N(C(=O)CCCN2C(=O)CN=C2O)CCCC1(C)C 330958136 IJECBGYNLCDKLH-CYBMUJFWSA-N 321.421 2.116 30 50 DEEA C=CC[C@@]1(C(=O)O)CCCN(Cc2cnc(N(C)C)s2)C1 91505381 XEWMCROAEKNJHG-OAHLLOKOSA-N 309.435 2.452 30 50 DEEA N#CC1(N(C2CC2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CCC1 170609242 GBKSCIVFVHPIMV-UHFFFAOYSA-N 321.358 2.194 30 50 DEEA Cc1nn(C)c(C)c1C(=O)NCc1ccc(C#N)c(Cl)c1 252500729 TUQREXFQOPBCDM-UHFFFAOYSA-N 302.765 2.492 30 50 DEEA CN(C[C@@H]1CCc2nccn2C1)C(O)=Nc1ccc(F)cn1 328628314 NOIAWIFJAFSQHI-NSHDSACASA-N 303.341 2.157 30 50 DEEA CC(O)=Nc1ccn([C@@H]2CCN(C(=O)c3cccnc3C)C2)n1 328613172 QYRGXLGHTDCYDT-CYBMUJFWSA-N 313.361 2.282 30 50 DEEA C=CC[C@]1(C(=O)O)CCCN(CCC(=O)NC2CCCC2)C1 91707682 SHFMVACOJOPHAV-KRWDZBQOSA-N 308.422 2.178 30 50 DEEA C#C[C@@H](Cc1ccccc1)OC(=O)c1cnc2c(c1)ncn2C 170605062 GDUNOLKLAGRPQP-HNNXBMFYSA-N 305.337 2.370 30 50 DEEA CN(Cc1cc2ccccc2o1)C[C@]1(C#N)C[C@H]1S(C)(=O)=O 1615572503 VNPWWKZCHWFUAW-HZPDHXFCSA-N 318.398 2.191 30 50 DEEA CCn1ccnc1[C@H]1OCC[C@@H]1/N=C(/O)N1C[C@H]2[C@@H](C1)C2(C)C 329229312 JFTAQOVRHGTFRN-CRWXNKLISA-N 318.421 2.235 30 50 DEEA Oc1ccc(/C=N/N2CCN(Cc3ccccc3)CC2)cc1O 19850224 OPHZMLYHUPKHHK-CPNJWEJPSA-N 311.385 2.250 30 50 DEEA C#CCCC1(CCC(=O)N2CCC[C@@H](c3ccnn3C)C2)N=N1 952882513 UXWASVNPMIOOIC-CQSZACIVSA-N 313.405 2.482 30 50 DEEA C=CCn1c(Cc2ccc(Cl)cc2)nnc1SCC(N)=O 6731900 BJKWBVOFZYJLQI-UHFFFAOYSA-N 322.821 2.286 30 50 DEEA N#Cc1cc(CNC(=O)c2cccc([C@H]3CCOC3)c2)ccn1 1362422689 XMGCGMZUUKWYID-INIZCTEOSA-N 307.353 2.387 30 50 DEEA COC1(c2ccccc2)CN(C[C@H](O)c2ccc(C#N)cc2)C1 375576032 DWLZPPCOHMTLGR-SFHVURJKSA-N 308.381 2.449 30 50 DEEA C=C(C)CNc1ccc(C(=O)N(CC)Cc2nccn2C)cn1 19148583 PGCSCCLYMBGICO-UHFFFAOYSA-N 313.405 2.465 30 50 DEEA N#Cc1ccc(N2CCC[C@H](C(N)=O)C2)cc1Br 228172754 CSQZIOBOHCPXDL-JTQLQIEISA-N 308.179 2.022 30 50 DEEA C=CCn1cc(CNC(=O)N2[C@H]3CCCC[C@@H]3C[C@H]2C)nn1 333447735 XWKNIRWDPWQEFY-NFAWXSAZSA-N 303.410 2.327 30 50 DEEA N/C(=N/CCc1cc(F)cc2c1OCOC2)N1CCCCC1 241213407 KOOUYJMILWHWHR-UHFFFAOYSA-N 307.369 2.035 30 50 DEEA COc1cc(OCC(=O)NC(C2CC2)C2CC2)ccc1C#N 170614887 PSCJGAOCOVPJEW-UHFFFAOYSA-N 300.358 2.250 30 50 DEEA CC(=O)Nc1cccc(OCCNc2cc(C#N)nc(C)n2)c1 881919672 RDWZSOSLYSJHKI-UHFFFAOYSA-N 311.345 2.106 30 50 DEEA COc1ccc(C(=O)O/N=C(\N)c2cccc(C)c2)cc1OC 8576354 BNELVQHKBPUXEC-UHFFFAOYSA-N 314.341 2.490 30 50 DEEA C=CCNc1ccccc1C(=O)N(C[C@@H]1CCC(=O)N1)C(C)C 55270854 LYDFRAYCAPBURS-AWEZNQCLSA-N 315.417 2.414 30 50 DEEA CCc1cc(N2CCC[C@H](/N=C(/O)Cc3ccon3)C2)ncn1 329885789 VDZUVYDDKWCWNU-AWEZNQCLSA-N 315.377 2.195 30 50 DEEA OCC#Cc1ccc(CN2CCC3(CCNCC3)CC2)s1 72146977 UDGKNHPQNAQFRC-UHFFFAOYSA-N 304.459 2.058 30 50 DEEA CN(C)C/C=C/C(=O)NC1CCC(C#N)(c2ccccn2)CC1 1875376610 DAKNJGJBZOBLAD-FNORWQNLSA-N 312.417 2.020 30 50 DEEA N#Cc1c(N)nc2c(c1-c1ccccc1OC(F)F)CNCC2 72166549 VLUBPVCAPHXTRW-UHFFFAOYSA-N 316.311 2.450 30 50 DEEA N#Cc1ccnc(N2CCCO[C@H](CN3CCCCC3)C2)c1 670439662 IMKSDLLDWIJJNY-MRXNPFEDSA-N 300.406 2.034 30 50 DEEA CN(/C(N)=N/Cc1ccnc(N2CCCCCC2)c1)C1CC1 170594104 FXFJMWAUONDGPE-UHFFFAOYSA-N 301.438 2.371 30 50 DEEA N#Cc1cc2ccccc2nc1N1CCC(N2CC[C@@H](O)C2)CC1 853965872 MZKZOFIZZGIZLK-QGZVFWFLSA-N 322.412 2.142 30 50 DEEA C=C(C)CN(CC)Cc1cnc(S(C)(=O)=O)n1CC(C)C 55133125 OQHQSAAVCNGOJF-UHFFFAOYSA-N 313.467 2.341 30 50 DEEA CCOC(=O)C1=C(Nc2ccc([N+](=O)[O-])cc2)SCC1=O 100431562 HYQUHMKLBMSXFZ-UHFFFAOYSA-N 308.315 2.097 30 50 DEEA COC(=O)[C@@H]1C(=O)/C(=C\Nc2ccccc2O)C(=O)CC1(C)C 103694497 ZLRQPQJQQWQPOM-CMUBDUJZSA-N 317.341 2.045 30 50 DEEA CCN1CCN([C@@H]2CCN(c3cc(Cl)ccc3C#N)C2)CC1 122978621 PUANUTLHADKFFK-MRXNPFEDSA-N 318.852 2.428 30 50 DEEA C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)C(=O)Nc1nnc(CC)s1 67847519 GGKITDYHAPIDHJ-GHMZBOCLSA-N 320.418 2.161 30 50 DEEA Cc1ccc([C@@H](O)C/N=C(/O)[C@H]2CCO[C@@H]2c2cnn(C)c2)o1 328634812 UGMBMOSDKDJBAW-KCQAQPDRSA-N 319.361 2.089 30 50 DEEA CC(C)(O)C#Cc1ccc(CN2CCCn3cncc3C2)s1 72161513 PPMCUMBPFOJNOS-UHFFFAOYSA-N 315.442 2.473 30 50 DEEA C[C@H]1CN(c2c(C#N)nnc3ccccc23)CCN(C2CC2)C1 294863862 DLKBHQPOAWRXGS-CYBMUJFWSA-N 307.401 2.422 30 50 DEEA N#Cc1ccc(C[C@@H]2CC[C@H](CN3CCSCC3)O2)nc1 952854481 ODVMMLUTUDFQLH-JKSUJKDBSA-N 303.431 2.092 30 50 DEEA CCn1cc([C@@H]2CN(Cc3ccc(F)c(C#N)c3)CCO2)cn1 190803630 LHXOPEVUWUBDKT-KRWDZBQOSA-N 314.364 2.487 30 50 DEEA C=CCc1ccc(OCCOCCNCCOC)c(OC)c1 5042858 HXVYFQPQCWTLBN-UHFFFAOYSA-N 309.406 2.055 30 50 DEEA CC(C)[C@@H]1CN(Cc2ccccc2)C[C@@H]1C(=O)N1CC(C#N)C1 1875335366 FNFIZCMIKBWOOY-ROUUACIJSA-N 311.429 2.373 30 50 DEEA CO[C@@H]1C[C@@H](c2nc(C)c(C)[nH]2)N(Cc2cc(C#N)n(C)c2)C1 888102696 GVOXXXOOJMLPEN-CVEARBPZSA-N 313.405 2.199 30 50 DEEA CCOC[C@H](O)COc1ccc(Br)cc1C#N 157466268 SOEVHUGYCJCPFL-NSHDSACASA-N 300.152 2.097 30 50 DEEA COCCN1[C@H]2CC[C@H]1CC(N(C)c1snc(C)c1C#N)C2 292635513 ANAIIWNNVNDFMD-STQMWFEESA-N 320.462 2.401 30 50 DEEA Cc1ccc(S(=O)(=O)/N=C(\O)NC2CCCCC2)cc1N 3831047 XXYTXQGCRQLRHA-UHFFFAOYSA-N 311.407 2.102 30 50 DEEA in-man Cc1noc([C@H]2CCN(C(=O)c3ccc(F)c(C#N)c3)C2)n1 332202412 QTFYZYYIJLLPGV-NSHDSACASA-N 300.293 2.019 30 50 DEEA CNc1cc(N2CCC[C@@H]2CNc2nc(C)ccc2C#N)ncn1 161212247 MAIXSPDTZOGJMF-CQSZACIVSA-N 323.404 2.174 30 50 DEEA Cc1ccnc(N2CCC[C@H]2c2ccc(N(C)C)nn2)c1C#N 591614064 TUQOEBZXRJBFKX-HNNXBMFYSA-N 308.389 2.459 30 50 DEEA C#CCCC1(CCNC(=O)[C@H]2CC(=O)Nc3ccccc32)N=N1 2325890976 JWBZZXDGEHMXFD-ZDUSSCGKSA-N 310.357 2.194 30 50 DEEA C#CCCC1(CCNC(=O)c2nc([C@@H](C)N)sc2C)N=N1 2325901230 YYEJQVTWRKEQKL-SECBINFHSA-N 305.407 2.167 30 50 DEEA CC1(C)[C@@H](C(=O)ON2C(=O)CCC2=O)[C@@H]1C=C(Cl)Cl 296668 BXFJSNCLAUFKOY-QUBYGPBYSA-N 306.145 2.185 30 50 DEEA C#C[C@@H]1CCCC[C@H]1OS(=O)(=O)c1cccc([N+](=O)[O-])c1 3106339 LZFVJNIEJMFGTK-BXUZGUMPSA-N 309.343 2.492 30 50 DEEA CCNC(=O)CNc1c(C#N)cnc2ccc(OC(F)F)cc12 130872918 ZKTLOAMHDIZYJX-UHFFFAOYSA-N 320.299 2.256 30 50 DEEA COC(=O)[C@@H](Cc1cccc(C#N)c1)NC(=O)OC(C)(C)C 97757389 HRQCBEKOJLRLPR-CYBMUJFWSA-N 304.346 2.167 30 50 DEEA COCCn1cncc1CNC(=O)Nc1ccc(C)c(C#N)c1 299796275 OENFIKSTRLRZEZ-UHFFFAOYSA-N 313.361 2.031 30 50 DEEA COCCOCCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1 216631657 VAIZYGOXWWZRDO-UHFFFAOYSA-N 322.210 2.028 30 50 DEEA in-vitro CCC[C@@]1(CO)CN(c2nc(C(C)C)ccc2C#N)CC[C@@H]1O 2100548362 YYMOMNIZACDUNA-WMZOPIPTSA-N 317.433 2.426 30 50 DEEA C#CCN1C(=O)[C@@](O)(CC(=O)c2ccc(F)cc2)c2ccccc21 134997 KZDMXOUNWBMGRW-LJQANCHMSA-N 323.323 2.266 30 50 DEEA C=CCOc1ccc(CN2CCNC(=O)[C@@H]2C)c(OCC=C)c1 55225284 HPOKTLQMKWJPLZ-AWEZNQCLSA-N 316.401 2.137 30 50 DEEA Cc1ccc(CNC[C@@H](O)CC2(C#N)CCOCC2)c(C)c1 600719185 SXFOGPZQNTUEMP-KRWDZBQOSA-N 302.418 2.464 30 50 DEEA N#Cc1ccncc1N[C@H]1CCCN(c2ccccc2C(N)=O)C1 364804213 TWYZFXUZJOWINA-AWEZNQCLSA-N 321.384 2.133 30 50 DEEA C=C1CCN(S(=O)(=O)c2cc(OC)c(OC)cc2C)CC1 330694505 CIPTUOKABCEYGI-UHFFFAOYSA-N 311.403 2.353 30 50 DEEA CN1C(=O)N[C@@H]2CN(c3ccc(C(F)(F)F)cc3C#N)CC[C@@H]21 284627019 SGTULFYKWLSIBS-YPMHNXCESA-N 324.306 2.179 30 50 DEEA N#Cc1cccc(C(=O)N[C@H]2CCOC[C@@H]2OCC2CCC2)c1 1565512921 SDJJIHSPICLSTE-IRXDYDNUSA-N 314.385 2.262 30 50 DEEA N#Cc1ccc2c(c1)CCC[C@@H]2C(=O)OCCc1cnc(O)nc1 1875277849 JWQHKEXZOSEFPF-INIZCTEOSA-N 323.352 2.260 30 50 DEEA CC[C@]1(C)NC(=O)N(/N=C/c2cc(F)cc3cccnc23)C1=O 1776002483 QYTNDYAPIZKPAN-ARFNDINWSA-N 314.320 2.428 30 50 DEEA N/C(Cc1cccs1)=N\OC(=O)c1ccc([N+](=O)[O-])cc1 4725364 FWOQTPJVTCPJJE-UHFFFAOYSA-N 305.315 2.328 30 50 DEEA C=CCOc1ccccc1/C=C/c1nc(O)[nH]c(=O)c1[N+](=O)[O-] 4727688 KSJKLIWETLGBIM-BQYQJAHWSA-N 315.285 2.119 30 50 DEEA Cc1cccc(C/N=C(/O)CN(C)[C@@H]2CCC(=O)N(C)C2)c1 328596215 XGOSMAPEAFIYFJ-OAHLLOKOSA-N 303.406 2.004 30 50 DEEA N#Cc1cccc(Cl)c1N1CC[C@H](c2cc(O)nc(N)n2)C1 600878284 AKQZRBOWMPCIHX-JTQLQIEISA-N 315.764 2.283 30 50 DEEA N#Cc1c(-c2ccc(C(N)=O)cc2)cc(-c2cc[nH]c2)nc1N 71754367 AWAKVPXADPSCQF-UHFFFAOYSA-N 303.325 2.296 30 50 DEEA O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F 95671202 RJGUAQKOHAABLK-UHFFFAOYSA-N 316.097 2.232 30 50 DEEA in-vitro Cc1nc(C(=O)N2CCC(CN3CCCC3)CC2)ccc1C#N 192776493 ILFOPFYMKNCZFR-UHFFFAOYSA-N 312.417 2.210 30 50 DEEA CCC#CCN1CCCN(C(=O)c2c(C)nn(CC)c2C)CC1 1529161238 DSAIXKYURQKRST-UHFFFAOYSA-N 316.449 2.081 30 50 DEEA CCOC(=O)c1c(C)oc2c1C(=O)C(=O)C(Br)=C2 2922029 IPSPIVLSTCBONX-UHFFFAOYSA-N 313.103 2.266 30 50 DEEA CC(=O)Nc1c[nH]nc1[C@@H]1CCCN(c2cccc(C#N)n2)C1 370639256 DXLDYWYJPHRHMS-GFCCVEGCSA-N 310.361 2.019 30 50 DEEA COC(=O)[C@H](C)c1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1 1857782339 DRRNFQARWWENER-SNVBAGLBSA-N 308.158 2.401 30 50 DEEA C#CCOc1ccc(CN[C@]2(CO)CCOc3ccccc32)cc1 225649514 OXJQDNMPFBAYAJ-FQEVSTJZSA-N 323.392 2.459 30 50 DEEA C=CCn1c(C)cc(C(=O)CN2[C@H]3CC[C@H]2CC(O)C3)c1C 111996441 KFHKNUFVQSAUHA-GJZGRUSLSA-N 302.418 2.461 30 50 DEEA C=C[C@@H]1OCCC[C@H]1NS(=O)(=O)C[C@@H]1CCCCC1(F)F 333652209 FDLOOJFKFWASFD-XQQFMLRXSA-N 323.405 2.465 30 50 DEEA C=CC[C@]1(C(=O)O)CCCN(C(=O)C2CCC(CN)CC2)C1 91595456 SJPDWGJNTQUKCZ-KVULBXGLSA-N 308.422 2.021 30 50 DEEA C[C@H](Nc1cc(C#N)ccc1[N+](=O)[O-])C(=O)NCc1ccco1 302227343 WUULQKRIUKRITH-JTQLQIEISA-N 314.301 2.176 30 50 DEEA CC[C@H](CC#N)NC(=O)[C@H]1[C@H]2C[C@H]1N(C(=O)OC(C)(C)C)C2 585089573 YGFQZRVBSMOVKA-LOWDOPEQSA-N 307.394 2.050 30 50 DEEA Cc1nn(C)c2c1C[C@@H](Nc1ncc(C#N)cc1Cl)CN2 952992934 LTGVTNCSYWCLGM-SNVBAGLBSA-N 302.769 2.097 30 50 DEEA C=CCc1cccc2cc(C(=O)NCc3cnn(C)c3)c(=O)oc12 1459672 RBELOIVCOQXEHP-UHFFFAOYSA-N 323.352 2.185 30 50 DEEA CCS[C@@H]1CCCC[C@@H]1/N=C(/O)N1CCO[C@H](C(=N)O)C1 328588882 YDKDAXDSLBTXON-SDDRHHMPSA-N 315.439 2.201 30 50 DEEA C=CC(C)(C)C(=O)N1CC[C@@H](N(C)Cc2noc(C(C)C)n2)C1 331335959 UWIQUENDBFAPRD-CYBMUJFWSA-N 320.437 2.438 30 50 DEEA Cc1c(CNCC(=O)N2CCCc3ccccc32)cc(C#N)n1C 237801815 HBXDJNRDRPGQST-UHFFFAOYSA-N 322.412 2.274 30 50 DEEA COc1nccc(N2CCC(CCn3cccn3)CC2)c1C#N 77341418 SUQORUNNIPPYJF-UHFFFAOYSA-N 311.389 2.465 30 50 DEEA CN(C)c1n[nH]c(C2CCN(c3cccc(F)c3C#N)CC2)n1 285530812 HETZHXQRDPIYLO-UHFFFAOYSA-N 314.368 2.265 30 50 DEEA N#Cc1cc2n(n1)CCCN(C(=O)c1ccc3c(c1)CCC3)C2 584889929 IITYTVIDVXRFHZ-UHFFFAOYSA-N 306.369 2.290 30 50 DEEA N#Cc1cc(C(=O)N2C[C@H](O)C[C@@H]2c2cc(F)ccc2F)c[nH]1 271993625 MIXFEVQXTJNMMR-IUODEOHRSA-N 317.295 2.113 30 50 DEEA N#Cc1cccc(N[C@@H]2CCN(C(=O)c3cnc4n3CCC4)C2)c1 1616043693 YVKQGJWDTLEVIB-OAHLLOKOSA-N 321.384 2.028 30 50 DEEA N#Cc1ccccc1Cn1cc(C(=O)C(N)=O)c2ccccc21 4708683 XRNNPTKESPGSKD-UHFFFAOYSA-N 303.321 2.229 30 50 DEEA C=CCn1c(N)cc(=O)nc1SCc1ccc([N+](=O)[O-])cc1 4783966 JUBIFOWQVFHNRB-UHFFFAOYSA-N 318.358 2.212 30 50 DEEA NS(=O)(=O)c1ccc(N/C(S)=N\Cc2ccccc2)cc1 8682391 FAHKQXPEOZJDCC-UHFFFAOYSA-N 321.427 2.232 30 50 DEEA C=CCc1ccccc1OCCOCCN1CCN(C)CC1 20118273 JDVUQOHNTKVSGV-UHFFFAOYSA-N 304.434 2.058 30 50 DEEA C[C@H]1C(C#N)(C#N)[C@@]2(C#N)C(=N)O[C@@]1(C)O[C@H]2c1ccncc1 245235422 JZFFCGJCFRUNOP-HTWGDNNSSA-N 307.313 2.056 30 50 DEEA C=CCNCC[C@H]1CCC(=O)N1Cc1ccc(OC)c(OC)c1 299789605 YMKWCBAEEXCFDB-OAHLLOKOSA-N 318.417 2.361 30 50 DEEA CCCNC(=O)CCC(=O)Nc1cc(C#N)ccc1NC1CC1 170619907 AQLIBWNAKHJWGT-UHFFFAOYSA-N 314.389 2.377 30 50 DEEA COc1ccc(-c2c(C(C)C)nn3c(N)c(C#N)nnc23)cc1 12382835 SYLUKOKTXFLCSI-UHFFFAOYSA-N 308.345 2.377 30 50 DEEA C#C[C@](C)(CC)OC[C@H](O)CN1C(C)(C)CC(O)CC1(C)C 12421469 UPMWKRCNVAHMBF-CRAIPNDOSA-N 311.466 2.180 30 50 DEEA C=CCNc1ncnc2sc(C(=O)N[C@@H](C)COC)c(C)c12 15000987 GVDYXYXJGVPQFO-VIFPVBQESA-N 320.418 2.362 30 50 DEEA N#Cc1cc(Br)cnc1I 306164859 AOVGYLFWLJYBKX-UHFFFAOYSA-N 308.904 2.320 30 50 DEEA C#CCCC1(CCC(=O)N2CCC[C@@H]3CN(C)CC[C@H]32)N=N1 952879700 ABJPAUZTSRKYTA-HUUCEWRRSA-N 302.422 2.285 30 50 DEEA N#Cc1ccc(N2CCC(n3c(O)nc4cccnc43)CC2)nc1 952993720 JDSKZIGVHGLTBH-UHFFFAOYSA-N 320.356 2.245 30 50 DEEA C#CCCC1(CCC(=O)NC2CCN(CCC=C)CC2)N=N1 1875381844 JERBYBVUQRBQQB-UHFFFAOYSA-N 302.422 2.499 30 50 DEEA Cc1nc2c(s1)CCC[C@@H]2C/N=C(/O)Nc1ccn(C)n1 328628391 NSPGNIDTHKXYSX-SNVBAGLBSA-N 305.407 2.631 30 50 DEEA C[C@@H]1CN(Cc2ccccc2)CCN1C(=O)c1ccnc(C#N)c1 193232090 LDIIYKZQPREJRA-OAHLLOKOSA-N 320.396 2.300 30 50 DEEA C#CCCC1(CCNC(=O)c2c(-c3ccccc3)nnn2C)N=N1 2325891720 XZFKNVFLJWFBLF-UHFFFAOYSA-N 322.372 2.178 30 50 DEEA COc1nc2ccn(CC[C@H]3CCCOC3)c(=O)c2cc1C#N 67919805 DHRKDIIHWMWADW-GFCCVEGCSA-N 313.357 2.093 30 50 DEEA C[C@@H](NC(=O)CON=C(N)C1CCCC1)[C@H]1C[C@H]2CC[C@H]1C2 252680147 WOEOWDCHWHYHCN-PAPYEOQZSA-N 307.438 2.406 30 50 DEEA Cc1ccc(C#N)c(N2CCN(C)[C@@H](c3nc(C4CC4)no3)C2)n1 284492850 JUBYKGKWEAWWCH-CQSZACIVSA-N 324.388 2.015 30 50 DEEA C=CCO[C@@H]1OC[C@H](OC)[C@@H](OCc2ccccc2)[C@H]1OC 43199092 YOWRVZQSDWJRIV-YLFCFFPRSA-N 308.374 2.161 30 50 DEEA C=C(C)COc1ccc(NC(=O)N2CCN(C)C(=O)[C@@H]2C)cc1 96154063 YKFJIEAXNYHLHP-ZDUSSCGKSA-N 317.389 2.336 30 50 DEEA C#CCN(CC#N)C(=O)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1 408515815 XKYKCTWSGAEZQG-UHFFFAOYSA-N 311.219 2.213 30 50 DEEA N#C[C@]1(F)CCN(C(=O)C2(c3ccc(F)cc3)CCOCC2)C1 615589959 LVRVSPOTCSABHL-MRXNPFEDSA-N 320.339 2.338 30 50 DEEA CC(=O)N1CCC(N/C(O)=N/C[C@H](C)c2nc(C)cs2)CC1 330847491 PDUHWIGSXJFJAA-JTQLQIEISA-N 324.450 2.070 30 50 DEEA C[C@@H](C1CC1)N(Cc1cc(O)n2ncc(C#N)c2n1)CC1CC1 2325771776 PCROZOZSXORRGY-NSHDSACASA-N 311.389 2.317 30 50 DEEA C#CCN(CC(=O)N[C@@](C)(C#N)C1CC1)[C@H]1CCc2ccccc21 249724936 PGLLYIKCIBVCID-ICSRJNTNSA-N 321.424 2.418 30 50 DEEA CC(O)=Nc1ccn([C@@H]2CCN(C(=O)c3scnc3C)C2)n1 328612920 QBDMLGNXGCILQW-LLVKDONJSA-N 319.390 2.343 30 50 DEEA CC1(C)OC(=O)CC[C@]2(C)[C@H]3CCC(=O)O[C@@]3(C)C[C@H]3O[C@@]312 71786548 HTSGPHPZSYMWBH-BXVRKOLZSA-N 308.374 2.362 30 50 DEEA C=CC[C@]1(C(=O)O)CCCN(C(=O)C2CCC(CO)CC2)C1 92062312 JGBPHDGPUDXCJY-KVULBXGLSA-N 309.406 2.055 30 50 DEEA C=CCNC(=O)c1nnn(-c2cc(Cl)ccc2OC)c1C 12274272 HCMTZKGUBLGYFA-UHFFFAOYSA-N 306.753 2.154 30 50 DEEA N#Cc1nccnc1N[C@@H]1CCN(c2ccc(F)cc2F)C1 301204837 RYMXIBMUJCTTEP-LLVKDONJSA-N 301.300 2.317 30 50 DEEA COCc1ccc(NC(=O)N[C@]23C[C@H]2COC3(C)C)cc1C#N 888100495 STAWNVXPOKYBTJ-SUMWQHHRSA-N 315.373 2.394 30 50 DEEA COc1ccc(/C(N)=N/OC(=O)c2cccc(C)c2)cc1OC 4985734 MKBDNQPNVJWUFR-UHFFFAOYSA-N 314.341 2.490 30 50 DEEA CS[C@@H](C)C/N=C(/O)NC[C@@H]1CCN(C)[C@H]1c1cccnc1 328629180 OOQJEBSAWOBCPD-QEJZJMRPSA-N 322.478 2.330 30 50 DEEA C#CCn1cc(CNC(=O)c2cnn(C(CC)CC)c2C)cn1 408514995 BICFQQVKBSQIGJ-UHFFFAOYSA-N 313.405 2.312 30 50 DEEA N/C(=N\OC(=O)c1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1 4685102 GYLWRGQDHSEZGW-UHFFFAOYSA-N 303.249 2.211 30 50 DEEA N#Cc1ccc(F)cc1CN1CCC[C@@H]1[C@@H]1COCC[C@@H]1O 331853515 DXYYDORZLQRANH-BBWFWOEESA-N 304.365 2.059 30 50 DEEA CO[C@@H]1CCN([C@H]2CCC[C@H]2NCc2cc(C#N)ccc2F)C1 886082507 JLDKPDKAKXBOSM-NXHRZFHOSA-N 317.408 2.429 30 50 DEEA N#Cc1ccc2c(c1)CN(C(=O)N[C@@H]1CCC[C@H](C(=O)O)C1)C2 2325778113 ABXHPLFGSYPTKF-SWLSCSKDSA-N 313.357 2.227 30 50 DEEA C#CCCC1(CCC(=O)N2CCC[C@]3(C2)OC[C@@H]2C[C@@H]23)N=N1 2325886299 GTHLTPXSZLPMOF-OFQRWUPVSA-N 301.390 2.370 30 50 DEEA C#CCCC1(CCC(=O)Nc2nc3c(s2)CN(C)CC3)N=N1 2325900386 WJKCRLKJUWNMSB-UHFFFAOYSA-N 317.418 2.425 30 50 DEEA CC(O)=Nc1ccn([C@H]2CCN(Cc3ccc(CO)cc3)C2)n1 328618135 DJZHXYMLJBETJO-INIZCTEOSA-N 314.389 2.430 30 50 DEEA Cn1cc(C(=O)NCC#Cc2ccccc2)c2ccccc2c1=O 428276419 JJBJESOWZSNYNL-UHFFFAOYSA-N 316.360 2.320 30 50 DEEA N#Cc1ccc(NC(=O)NC2CCC(C(=O)O)CC2)cc1F 263374439 ZXEOEVPDFZPNRH-UHFFFAOYSA-N 305.309 2.462 30 50 DEEA C=C(C)[C@H]1OCC[C@H]1C(=O)Nc1cccc2c1OCC[C@H]2O 241446979 NQDZTZCGDHUJFK-BPLDGKMQSA-N 303.358 2.422 30 50 DEEA C=C(C)CS(=O)(=O)NC1CCN([C@H](C)c2ccncc2)CC1 189754881 FVOVROIIEUGDEH-CQSZACIVSA-N 323.462 2.103 30 50 DEEA C=CCn1c(CNC(=O)[C@H]2CCOC(C)(C)C2)nnc1SC 11814552 ASXYCWJVFUWMED-NSHDSACASA-N 324.450 2.007 30 50 DEEA CCOC(=O)CCc1ccccc1B1OC(C)(C)C(C)(C)O1 170002830 UFNHTIVEXCXWJJ-UHFFFAOYSA-N 304.195 2.482 30 50 DEEA CO[C@@H]1CN(C(=O)[C@@H](C#N)Cc2ccc(C#N)cc2)CC[C@@H]1C 281201210 MDNWXWGVFGMVGR-IAOVAPTHSA-N 311.385 2.124 30 50 DEEA C=C(C)CS(=O)(=O)N1CCC(CCCn2ccnc2)CC1 331241449 XNUPXEVMWSLZDT-UHFFFAOYSA-N 311.451 2.281 30 50 DEEA C[C@H](CC(=O)NS(=O)(=O)CC1(C#N)CC1)C1CCCCC1 793196245 HSKAUZPYLOWYOG-GFCCVEGCSA-N 312.435 2.343 30 50 DEEA Cc1c(C#N)c(N2CCc3c(O)ncnc3C2)nc2ccccc12 1857672269 NXOUZHBUYLSVMU-UHFFFAOYSA-N 317.352 2.473 30 50 DEEA COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c2[nH]ccc2c1 2325903867 BZBYZUQGTVRRSY-UHFFFAOYSA-N 301.151 2.254 30 50 DEEA CCN(CC(=O)O)C1CC(/N=C(/O)CC[C@@H]2CC[C@H](C)O2)C1 328621363 AJMSMDVKTRWTLC-ABXWRUBCSA-N 312.410 2.228 30 50 DEEA CC#CC(=O)N1CCN(Cc2ccccc2OCC)C[C@@H]1C 283388714 AKAMBUSSPJDTGB-HNNXBMFYSA-N 300.402 2.141 30 50 DEEA Cn1ccnc1[C@@H]1OCCC[C@H]1C(=O)NCc1cccc(C#N)c1 596739824 BOABZBYVRVQSAZ-HZPDHXFCSA-N 324.384 2.076 30 50 DEEA C[C@H]1CN(C[C@@H]2CCCN2c2ncccc2C#N)C[C@@H](C)O1 160493342 SOWXSXGEIDOUSK-LZWOXQAQSA-N 300.406 2.031 30 50 DEEA CN1CCC(C#N)(c2nc(-c3n[nH]c4ccccc34)no2)CC1 2325798902 INWYKMRTYFPQMB-UHFFFAOYSA-N 308.345 2.100 30 50 DEEA C#CCCC1(CCNC(=O)CCc2cccc(C(=O)O)c2)N=N1 2325900876 MOAFVISFBJWLGU-UHFFFAOYSA-N 313.357 2.399 30 50 DEEA Cn1cncc1CN[C@H]1CCCN(c2ccc(C#N)cc2F)C1 109351779 ZNNDIULKQJYGTF-AWEZNQCLSA-N 313.380 2.189 30 50 DEEA Cc1ccnc(O)c1/C(O)=N/[C@@H]1CCO[C@H](c2cncn2C)C1 328628969 OHAJEYGJWZJBNV-YPMHNXCESA-N 316.361 2.054 30 50 DEEA N#Cc1ncccc1S(=O)(=O)N1CCS[C@@H]2CCCC[C@@H]21 253428837 BJJPWHMYNLKVAV-QWHCGFSZSA-N 323.443 2.002 30 50 DEEA CC[C@H](C#N)Oc1cccc(CNC(=O)/C=C/CN(C)C)c1 491873870 VBSZSJVBOLTXTH-RZIFZGNASA-N 301.390 2.102 30 50 DEEA CCN1CCO[C@@H](CNc2cnc(C#N)cn2)[C@@H]1c1ccccc1 284639122 NVFVXSNCFAXUTE-WMZOPIPTSA-N 323.400 2.222 30 50 DEEA CC/N=C(\NCC)S[C@H]1CC(=O)N(c2cccc(C)c2)C1=O 95532302 QAYBFLGNNYPCHJ-ZDUSSCGKSA-N 319.430 2.346 30 50 DEEA N#Cc1cccnc1N1CCCO[C@@H](CN2CCCCC2)C1 670437126 OFHITFROMBABFH-INIZCTEOSA-N 300.406 2.034 30 50 DEEA O=C(CN1CCCCCCC1=O)OCCC#CBr 888093453 RJTLBZMIAVSKFH-UHFFFAOYSA-N 316.195 2.068 30 50 DEEA CN(C)CC(=O)Nc1ccc(C(=O)/C=C/c2ccccn2)cc1 25667060 CAUGNTZMIDCWNY-ZHACJKMWSA-N 309.369 2.478 30 50 DEEA Cc1noc([C@@H]2CC[C@H](CNCc3cc(C#N)cs3)O2)n1 431683292 YENACVUKBJJNFP-YPMHNXCESA-N 304.375 2.321 30 50 DEEA Cn1cc([C@@H]2CCCN(c3nc4ccccn4c3C#N)C2)cn1 367974727 UGTHOVDZCAPSSH-CYBMUJFWSA-N 306.373 2.323 30 50 DEEA Cc1nnc(NCCCc2nn(-c3ccccc3)c(N)c2C#N)o1 283684484 YCPTXGJOBJKQEI-UHFFFAOYSA-N 323.360 2.062 30 50 DEEA CCN(CC)C(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1 169794298 GGSTYOBAIUYURJ-UHFFFAOYSA-N 303.211 2.468 30 50 DEEA in-vitro N#Cc1cncc(CNC(=O)c2cc(-c3ccccc3)[nH]n2)c1 1635326301 WKPGIHWQUGWNEY-UHFFFAOYSA-N 303.325 2.273 30 50 DEEA C#CCOc1c(/C=C2\SC(=S)NC2=O)cccc1OC 16267180 WMIGGTKZUXYDGQ-FLIBITNWSA-N 305.380 2.196 30 50 DEEA C[C@H](/N=C(/O)N1CCC(O)(C(F)(F)F)CC1)c1ccccn1 330703966 LTRCTMHAULCPHB-JTQLQIEISA-N 317.311 2.446 30 50 DEEA C[C@H]1CN(C(=O)CNc2ccc(Cl)c(C#N)c2)C[C@@H](C)O1 125262976 NOMWYLXIYGTKGX-PHIMTYICSA-N 307.781 2.259 30 50 DEEA COCOc1cc(F)cc(F)c1B1OC(C)(C)C(C)(C)O1 1857780243 WPPHVMQTYHIZRH-UHFFFAOYSA-N 300.110 2.247 30 50 DEEA Cc1cccc([C@H](C)NC(=O)C(=O)Nc2ccc(C#N)cn2)c1C 225688617 WOSBWGIMGJSKTB-ZDUSSCGKSA-N 322.368 2.386 30 50 DEEA C[C@H](Oc1ccc(C#N)cc1)C(=O)N1CCN2CCCC[C@H]2C1 248383014 YXFPHKVQJWOYKO-HOCLYGCPSA-N 313.401 2.022 30 50 DEEA CN(C)/C=C/C(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1 170005908 AHVQOKQGLOAUET-VAWYXSNFSA-N 301.195 2.244 30 50 DEEA Cc1nc([C@H]2CN(c3c(F)cc(C#N)cc3F)CCO2)no1 253426566 TUOXQILUUUBQCU-GFCCVEGCSA-N 306.272 2.106 30 50 DEEA CNC(=O)C1(NC(=O)Nc2cccc(C#N)c2)CCCCC1 95505708 KSMAPMLJRWDZSZ-UHFFFAOYSA-N 300.362 2.129 30 50 DEEA N#Cc1cccc(CNc2cncc(C(=O)N3CCCC3)n2)c1 1704348079 CJPAOSXOPGPEEJ-UHFFFAOYSA-N 307.357 2.196 30 50 DEEA COc1ccc(C/N=C(/O)[C@H]2CCO[C@@H]2c2cnn(C)c2)cn1 328629150 OMMTXERZHQYFTF-DZGCQCFKSA-N 316.361 2.058 30 50 DEEA Cn1c(O)nnc1[C@@H]1[C@H](C2CC2)CCN1c1ccc(C#N)cc1 1875400435 ZSVUFPSWVUGFGE-GJZGRUSLSA-N 309.373 2.370 30 50 DEEA CN(C[C@@H]1CCc2nccn2C1)/C(O)=N/C[C@@H]1CCCS1 328625406 KRCBHYUMTQBITG-STQMWFEESA-N 308.451 2.187 30 50 DEEA C#C[C@@H](Cc1ccccc1)OC(=O)c1ccc2c(c1)nnn2C 120592716 ZXSUIKVUPQPBSG-HNNXBMFYSA-N 305.337 2.370 30 50 DEEA Cn1cncc1[C@@H]1C[C@H](NC(=O)c2sccc2C#N)CCO1 328644404 ZHAXAOKFFGXZKE-YPMHNXCESA-N 316.386 2.003 30 50 DEEA C#CC[C@H](C)NC(=O)[C@@H]1COc2ccc(Br)cc21 366938624 PSDCPKINAKRCDQ-JOYOIKCWSA-N 308.175 2.453 30 50 DEEA COCCN1CCN(c2nc3ccccc3c(C)c2C#N)CC1 296198948 BYWIYQLDTWACDE-UHFFFAOYSA-N 310.401 2.183 30 50 DEEA CN(C)c1cc(/C(N)=N/OCc2ccc3c(c2)CCC3)ccn1 170627359 JUWGSSBGJGVTDV-UHFFFAOYSA-N 310.401 2.473 30 50 DEEA C#CCCC1(CCC(=O)N[C@@H](C)Cc2c(C)nn(C)c2C)N=N1 2325891803 XGUBVSONGSNNEP-LBPRGKRZSA-N 315.421 2.440 30 50 DEEA C#CCCC1(CCC(=O)NC[C@@H]2NCCc3ccccc32)N=N1 2325901252 ZMCCDIPMFVJGEJ-INIZCTEOSA-N 310.401 2.345 30 50 DEEA C=CC(C)(C)OC[C@@H](O)CN1CCN(Cc2ccccc2)CC1 22916911 BOPJTFBPRZJEGE-SFHVURJKSA-N 318.461 2.146 30 50 DEEA CCCC(=O)[C@@H]1C(=O)[C@@H](C(=O)OC)C(C)(C)C/C1=N\OCC 100162631 WULKMVHJDWOWAT-ZMRQWQKBSA-N 311.378 2.153 30 50 DEEA CC[C@H](CC#N)N[C@@H](C)[C@@H]1COCCN1C(=O)OC(C)(C)C 1615612806 BBEXQDOPFFHSNT-MJBXVCDLSA-N 311.426 2.293 30 50 DEEA C=C[C@H](CO)NC(=O)[C@@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1 826588491 ZVWXUEIVYGZMFL-FZKQIMNGSA-N 319.401 2.064 30 50 DEEA C=C[C@@](C)(CCOC)C(=O)NCc1noc(-c2ccco2)n1 952992763 FZSPLIMJPRUBAZ-HNNXBMFYSA-N 305.334 2.175 30 50 DEEA Cc1nn([C@H]2CCCCO2)c(C=O)c1B1OC(C)(C)C(C)(C)O1 170007658 PNIQCNQYVOPIFW-CYBMUJFWSA-N 320.198 2.002 30 50 DEEA C[C@H]1CCC[C@@H]1C1=NC(=C2C=CC(=NS(C)(=O)=O)C=C2)NO1 328599660 STIHWUWYXHZICU-GWCFXTLKSA-N 321.402 2.094 30 50 DEEA N#Cc1ccc(OC[C@@H](O)Cn2ccc(-c3ccccn3)n2)cc1 328586843 VEPJFBBRBWMSKB-HNNXBMFYSA-N 320.352 2.257 30 50 DEEA CC1(C)OB(c2cccc(NC(=O)C(F)(F)F)c2)OC1(C)C 216631305 RSTUPWGORFIMFE-UHFFFAOYSA-N 315.100 2.487 30 50 DEEA CO/N=C\NC(=O)c1cc(C(=O)c2ccccc2Cl)c[nH]1 5209525 PDYNDRIIHUGONI-UHFFFAOYSA-N 305.721 2.219 30 50 DEEA C#C[C@@H](NC(=O)N1CCN(C(C)=O)C2(CCCCC2)C1)C(C)C 253430782 LOHMSGPVJQOVBT-MRXNPFEDSA-N 319.449 2.221 30 50 DEEA Cc1cc(C#N)nc(N[C@@H](CN2CCCC2=O)c2ccccc2)n1 242302377 YSCJJHLMFYGEHH-INIZCTEOSA-N 321.384 2.432 30 50 DEEA COC[C@@H]1CCC[C@@H]1NC(=O)c1ccc(C#CC(C)(C)O)cc1 1074586965 IELUPRBJGDWVJA-IRXDYDNUSA-N 315.413 2.354 30 50 DEEA Cc1nn(C)cc1N[C@@H]1CCCN(c2ccc(C#N)cc2)C1=O 187610049 WDGFCYOECHHRJB-OAHLLOKOSA-N 309.373 2.208 30 50 DEEA CCn1cc([C@@H]2OCCC[C@H]2CNc2cncc(C#N)n2)cn1 886074788 ZHOBDDPACUITCB-BLLLJJGKSA-N 312.377 2.144 30 50 DEEA C#CCCC1(CCC(=O)N[C@H]2CCCC[C@@]2(C)C(=O)O)N=N1 2325900724 HIDANZMBOMALDF-SWLSCSKDSA-N 305.378 2.492 30 50 DEEA Cc1cc(N2CC(=O)N[C@@H](Cc3ccccc3)C2)nc(C)c1C#N 2356139865 KIZGHCSKRGANDU-INIZCTEOSA-N 320.396 2.118 30 50 DEEA N#Cc1ccccc1CN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C12CC2 101478289 DOMONBMECHFZQX-KLHDSHLOSA-N 304.349 2.255 30 50 DEEA C=CC[C@]1(CO)CCCN(CCS(=O)(=O)c2ccccc2)C1 91691256 UTKGASINRKDQHY-KRWDZBQOSA-N 323.458 2.111 30 50 DEEA N#Cc1ccccc1N1CCCN(Cc2nc(C3CC3)n[nH]2)CC1 180416967 JFBBZGGKQWLFDL-UHFFFAOYSA-N 322.416 2.266 30 50 DEEA Cc1nc(NCc2cc(O[C@@H]3CCNC3)ccn2)ccc1C#N 818628288 JGJFAGSYRXWFIZ-MRXNPFEDSA-N 309.373 2.010 30 50 DEEA COc1ccc([C@H]2CC(=O)NC3=C2C(=O)CCC3)cc1OC 4912475 LKKHPOWCYCEFEF-LLVKDONJSA-N 301.342 2.314 30 50 DEEA C=CC[C@@H]1C=CC[C@@H](CC=C)N1C(=O)c1ccn2nnnc2c1 71551789 HXIMTDZUVAHEFA-HUUCEWRRSA-N 309.373 2.416 30 50 DEEA COc1cc([C@@H]2NC(=O)NC(C)=C2C(C)=O)cc(Cl)c1O 6857132 PLXZYQJYYGNOPF-LBPRGKRZSA-N 310.737 2.271 30 50 DEEA C=CCN(C)C(=O)N[C@@H](c1ccc(F)cc1)c1cnn(C)c1 253429339 CPSAFUFTIPDMHU-HNNXBMFYSA-N 302.353 2.476 30 50 DEEA CC(=O)N1CCC(C(=O)OCCCC#C[Si](C)(C)C)CC1 888099819 YPKVRRJPOXISJG-UHFFFAOYSA-N 309.482 2.449 30 50 DEEA N#Cc1ccc(N2CCN(Cc3cccc(C#N)c3)CC2)nc1 60481122 UIJMUHIBVONJCK-UHFFFAOYSA-N 303.369 2.147 30 50 DEEA Cc1c(C#N)c2ccccc2n1CC(=O)N1CCC[C@H](CCN)C1 67833517 PDQCXUUVCXYNRS-OAHLLOKOSA-N 324.428 2.409 30 50 DEEA C[C@H](OCC1CC1)/C(O)=N/[C@H]1CCCO[C@@H]1c1cnn(C)c1 328643334 YTLUIDBPKKOZJK-TUKIKUTGSA-N 307.394 2.412 30 50 DEEA COc1cc(-c2noc(Cn3cnc(C#N)c3C#N)n2)ccc1C 125997026 WPHIJZFWNVMFCW-UHFFFAOYSA-N 320.312 2.042 30 50 DEEA CC(O)=Nc1ccn([C@@H]2CCN(C(=O)c3ccoc3C)C2)n1 328609303 CSYVPSHITABTTP-GFCCVEGCSA-N 302.334 2.480 30 50 DEEA C=CCN1CCC[C@H]1C(=O)NC[C@@H]1CCCN2CCCC[C@H]12 820478018 DISGXIBQECOAMB-BBWFWOEESA-N 305.466 2.018 30 50 DEEA COc1ccc([C@@H]2NC(=O)N(c3cccc(C#N)c3)C2=O)cc1O 170091233 GGKPRINMOKZHQR-HNNXBMFYSA-N 323.308 2.070 30 50 DEEA Cc1c(C#N)c(N2CCC[C@]3(CNC(=O)O3)C2)nc2ccccc12 1857677090 WVPOGZYHXGDQOW-SFHVURJKSA-N 322.368 2.494 30 50 DEEA C#CCNc1c(F)cc(C(=O)N2CCCN(CC)CC2)cc1F 1875388212 RDCYNUNYKMOCGM-UHFFFAOYSA-N 321.371 2.178 30 50 DEEA CC/N=C(/NCC)S[C@@H]1CC(=O)N(c2ccc(F)cc2)C1=O 17837658 ZBZIFBFGQSIRMA-GFCCVEGCSA-N 323.393 2.176 30 50 DEEA C=CCN(CC=C)C(=S)NC(=O)c1ccc([N+](=O)[O-])cc1 2866277 JSBYYLJTMYFZAA-UHFFFAOYSA-N 305.359 2.284 30 50 DEEA C=CCO/N=C(\CCC)C1=C(N)CC(C)(C)[C@H](C(=O)OC)C1=O 100319335 HGFFATBWODNCBG-BXUJETTOSA-N 322.405 2.346 30 50 DEEA CC(O)=Nc1ccn([C@@H]2CCN(Cc3noc(C(C)C)n3)C2)n1 328617192 CKXRWBYQWVYTCF-GFCCVEGCSA-N 318.381 2.444 30 50 DEEA COc1ccc(N2CCN(C(=O)C#Cc3ccccc3)CC2)cc1 6296218 YGXYXCMOEWLUFP-UHFFFAOYSA-N 320.392 2.396 30 50 DEEA Cc1ccn(Cc2nc(-c3ccc(F)cc3)no2)c(=O)c1C#N 183276940 JLVGYYQHTFOJCU-UHFFFAOYSA-N 310.288 2.266 30 50 DEEA CCN(C[C@H](C)C#N)C(=O)C(=O)Nc1ccc(F)cc1Cl 189152299 CLKJQFRMBFYYMC-SECBINFHSA-N 311.744 2.426 30 50 DEEA CCCO[C@H](C)CNC(=O)c1ccc(C#CC(C)(C)O)cc1 1506425899 SLBMEHTWLNFHBN-CQSZACIVSA-N 303.402 2.354 30 50 DEEA CCn1ccnc1[C@H]1OCC[C@@H]1N/C(O)=N/CC1(C2CC2)CC1 328644814 ZJVBROOHQWFGID-KBPBESRZSA-N 318.421 2.427 30 50 DEEA COC(=O)[C@@]1(C)CCN(C(=O)Nc2cc(C#N)ccc2F)C1 824115807 CNQDUCYBVDJGKK-HNNXBMFYSA-N 305.309 2.114 30 50 DEEA N#Cc1ccc(C2CCN(C(=O)C3CC4(COC4)C3)CC2)nc1 1875321570 NDOBEQGSNQDCCA-UHFFFAOYSA-N 311.385 2.086 30 50 DEEA N#Cc1cc(C(=O)N2C[C@@H](O)C[C@H]2c2cccc(F)c2)ccn1 348242906 LFSQJUMYQOZONS-HOTGVXAUSA-N 311.316 2.040 30 50 DEEA Cc1cc(NC(=O)C[C@H]2CCOc3ccccc32)nn1CCC#N 367209421 PSPXDVHQUSHNJX-CQSZACIVSA-N 324.384 3.000 30 50 DEEA CNc1cc([C@H]2C[C@@H](Nc3ccnc(OC)c3C#N)C2)ncn1 240128334 IPZMQJWHJOHVDF-PHIMTYICSA-N 310.361 2.152 30 50 DEEA Cc1c(C#N)c2ccccc2n1CC(=O)N[C@@H]1C[C@H]2OCC[C@@H]12 1074612519 LMEJSPHMEHZNSU-YSVLISHTSA-N 309.369 2.115 30 50 DEEA CC(=O)C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1ccc(C)cc1 381116 SUPUOLIDSBQUJM-HOCLYGCPSA-N 315.369 2.458 30 50 DEEA CC1(C)OB(c2ccc(F)cc2C(=O)N2CCCC2)OC1(C)C 170004094 IAUWMVFEVAMJOI-UHFFFAOYSA-N 319.185 2.361 30 50 DEEA C=CCN(CC=C)C(=O)CN1CCCC[C@@H]1c1nc(C)no1 65462050 NMTYXMHFAFCSAJ-CQSZACIVSA-N 304.394 2.106 30 50 DEEA C#CCN(Cc1ccco1)C(=O)N[C@@H]1[C@@H]2CCO[C@H]2C1(C)C 230137464 MDXVPMTXCYLYCQ-RRFJBIMHSA-N 302.374 2.238 30 50 DEEA CSC[C@H](C)/N=C(/O)N1CCC[C@@H]1CN(C(C)=O)C1CC1 328655233 YEXMWOPBPWTIQA-SMDDNHRTSA-N 313.467 2.127 30 50 DEEA Cn1cc([C@@H](O)C[C@@H]2CCCN2Cc2ccc(C#N)cc2)cn1 371334256 DSBGDIMOWBEXCW-ROUUACIJSA-N 310.401 2.380 30 50 DEEA OC(CO[C@H](F)C(F)(F)CF)CO[C@H](F)C(F)(F)CF 228896094 DLHAJWKNTVEMFD-BQBZGAKWSA-N 320.176 2.181 30 50 DEEA C=C(C)COc1ccccc1NC(=O)N1CCOC[C@@H](CO)C1 95518666 XMOFQTRTRFCIHI-CQSZACIVSA-N 320.389 2.114 30 50 DEEA Cc1c(Cl)cccc1NN=C(C(=O)N1CCCC1)C(N)=S 254808688 WUYYFYLBQBPFJY-UHFFFAOYSA-N 324.837 2.325 30 50 DEEA CC(C)[C@H]1CN(Cc2ccc(C#CCO)cc2)C[C@@H]1N(C)C 1565509997 WODSGRIEHDZBDN-MOPGFXCFSA-N 300.446 2.048 30 50 DEEA CCSc1ncc(OCC#CI)cn1 5593170 AVUQIHIPMFMBAR-UHFFFAOYSA-N 320.155 2.363 30 50 DEEA O=C(NCc1csc(Cc2ccc(Cl)cc2)n1)[C@H]1CO1 1875372673 KNPBLLQPHMMTKP-GFCCVEGCSA-N 308.790 2.402 30 50 DEEA C=CCNC(=O)CSc1nnnn1-c1ccc(C)c(Cl)c1 4487959 YKTFOMXGVUWVRL-UHFFFAOYSA-N 323.809 2.018 30 50 DEEA C#CCCCC(=O)NC1CCN(C(=O)NC2CCCCC2)CC1 373780866 OUMNCWGWNONFRD-UHFFFAOYSA-N 319.449 2.413 30 50 DEEA C#CCO[C@H](C)C(=O)N[C@H](c1ccc2c(c1)OCCO2)C(C)C 294491525 RKTFGQSGHCFINS-DYVFJYSZSA-N 317.385 2.309 30 50 DEEA CN(Cc1cccc(C#N)c1)C(=O)c1cn(C)nc1[C@@H]1CCOC1 275323010 PZDQZZUUTUBYDT-OAHLLOKOSA-N 324.384 2.068 30 50 DEEA NC(=S)N/N=C/c1ccc(OC(=O)c2cccs2)cc1 4230018 QVCFZWBYNYEVFQ-OVCLIPMQSA-N 305.384 2.134 30 50 DEEA CN(C)c1ccc([C@H]2CCCN2Cc2cc(C#N)n(C)c2)nn1 886027421 XLHLHBVKNJOLOX-MRXNPFEDSA-N 310.405 2.090 30 50 DEEA Cc1nc(/N=C(\O)CN2CCCCC2)sc1C(=O)N(C)C 20343272 FHWZRZKDVGZDQN-UHFFFAOYSA-N 310.423 2.227 30 50 DEEA Cc1ccncc1/C(O)=N/C1CCC2(CC1)N=C(O)N=C2O 329183269 FMKZCHRRBGKEMS-UHFFFAOYSA-N 302.334 2.260 30 50 DEEA C[C@H]1CS(=O)(=O)C[C@H]1NC(O)=Nc1ccc2ccoc2c1 329496222 DQZFCMUPQILGOX-JOYOIKCWSA-N 308.359 2.001 30 50 DEEA C=CCN1CCC(NC(=O)N2CCCC[C@@H]2c2cn[nH]c2)CC1 182736517 GNJLEKYXDGUBKY-MRXNPFEDSA-N 317.437 2.297 30 50 DEEA Cc1cccc(S(=O)(=O)Nc2nnc(CC(C)C)o2)c1C#N 585129211 BNAAIZHEGAFVBF-UHFFFAOYSA-N 320.374 2.249 30 50 DEEA CS(=O)(=O)OC1CN(C(c2ccccc2)c2ccccc2)C1 19702160 MSVZMUILYMLJCF-UHFFFAOYSA-N 317.410 2.436 30 50 DEEA in-vitro Cc1cnc(C/N=C(/O)c2cn(C)nc2[C@H]2CCOC2)s1 328615551 AWULBDRICKVCJP-JTQLQIEISA-N 306.391 2.194 30 50 DEEA O[C@@]1(C(F)(F)F)OCCN=C1C(F)(F)C(F)(F)C(F)F 2963096 XWZCPKQZHALANG-SSDOTTSWSA-N 319.123 2.244 30 50 DEEA Cc1ccc([C@@H](CNc2ccncc2C#N)N2CCOCC2)o1 225613074 UDYYAISRZKGVPT-MRXNPFEDSA-N 312.373 2.340 30 50 DEEA C=CCN1CCN(C(=O)[C@@H](C)Oc2ccc(C)cc2C)CC1 20357048 ZPFREQGGWCFSQD-MRXNPFEDSA-N 302.418 2.401 30 50 DEEA Cc1noc(CN/C(O)=N/C[C@H]2CCCc3sc(C)nc32)n1 328630478 PXSJDVOMKSJSRG-SNVBAGLBSA-N 321.406 2.267 30 50 DEEA CN(C)C(=NCc1ccc(OCC(F)(F)F)nc1)N(C)C 253419622 QBCSUPWOUSCVBA-UHFFFAOYSA-N 304.316 2.002 30 50 DEEA COc1ccc(OC)c2c1C(=O)C=C(SCCC(=O)O)C2=O 71789379 DIIRLGMLDOPLPV-UHFFFAOYSA-N 322.338 2.175 30 50 DEEA in-vitro N#Cc1cccnc1N1CCCN(Cc2ccc(F)nc2)CC1 170601329 WTVKXGOFOXWLBI-UHFFFAOYSA-N 311.364 2.200 30 50 DEEA N#Cc1ccc(C(=O)N2CCc3[nH]nc(C4CC4)c3CC2)cc1 1857680559 PLCZVHSYWRZLJA-UHFFFAOYSA-N 306.369 2.400 30 50 DEEA C[C@@]1(O)CCOC2(CCN(Cc3ccc(C#N)cc3)CC2)C1 257189279 IDGRSQYKTORPCQ-QGZVFWFLSA-N 300.402 2.454 30 50 DEEA N#Cc1cccc(OCc2cn(C[C@]3(CN)CC34CCC4)nn2)c1 2325778243 LNGLHMVMJGDIQA-GOSISDBHSA-N 323.400 2.248 30 50 DEEA COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cccc(F)c1 62225 HEHCCPXEJSZVSO-ZDUSSCGKSA-N 317.316 2.290 30 50 DEEA CCc1nc(C/N=C(/O)c2c[nH]nc2[C@H]2CCOC2)cs1 328626345 LPILKZILVJYPMS-VIFPVBQESA-N 306.391 2.437 30 50 DEEA CN(C)CCn1ccnc1C1CCN(c2cccc(C#N)n2)CC1 91860475 HNYISBNYACTWOY-UHFFFAOYSA-N 324.432 2.095 30 50 DEEA C=CCN(C)c1nnc([C@H]2CCCO2)n1C[C@@H]1CCCCO1 296138293 XORZAUXXOXTAQT-UONOGXRCSA-N 306.410 2.321 30 50 DEEA CN(CCN(C)S(=O)(=O)c1ccccc1C#N)C1CCCC1 952972498 FRYGBOMGHFCQOY-UHFFFAOYSA-N 321.446 2.053 30 50 DEEA C=C[C@@H](C)[C@@H](NCCC(=O)Nc1cccc(F)c1)C(=O)OC 1615049939 BOXIBLGAAANNEN-IAQYHMDHSA-N 308.353 2.108 30 50 DEEA CCCCOc1ccc(C(=O)Cn2nc(C#N)ccc2=O)cc1 1615055866 RQLWLUPAPKAJTN-UHFFFAOYSA-N 311.341 2.177 30 50 DEEA COc1ccc(CNC(=O)c2cccc(CC#N)c2)cc1C(=O)O 339078234 NISJKHNFFXRBAV-UHFFFAOYSA-N 324.336 2.389 30 50 DEEA C=CCn1cc(CN(C)C[C@H]2CC(=O)N(C(C)(C)C)C2)c(C)n1 55182466 QYTHTXFCYNVWFM-OAHLLOKOSA-N 318.465 2.456 30 50 DEEA CCn1cc([C@H]2OCC[C@@H]2N/C(O)=N/C[C@H]2CCCS2)cn1 328644897 ZNBUJXSOFLVMRJ-HZSPNIEDSA-N 324.450 2.132 30 50 DEEA C[C@@H]1COCCN1C(O)=Nc1csc(-c2ccccn2)n1 328621355 XNEPCVMKNXNDCX-SNVBAGLBSA-N 304.375 2.471 30 50 DEEA Cc1nnc(N2CC[C@](O)(c3ccc(F)cc3)C2)c(C#N)c1C 375039271 MOVDFOCAYDKLHS-QGZVFWFLSA-N 312.348 2.202 30 50 DEEA COc1nccc(N/C(O)=N/C2(c3nccs3)CCCC2)n1 330241929 JFAMHAWZBYDJGX-UHFFFAOYSA-N 319.390 2.737 30 50 DEEA OCC#Cc1ccc(CN2CCC[C@H](c3cc[nH]n3)C2)s1 670457288 XYZFKDOFBXNOGI-ZDUSSCGKSA-N 301.415 2.195 30 50 DEEA CN(Cc1ncccn1)[C@@H]1CCN(c2cccc(F)c2C#N)C1 275682839 MCWQVVSTMOGZQT-CYBMUJFWSA-N 311.364 2.198 30 50 DEEA CO[C@@H]1C[C@H](c2nc(C)no2)N(c2ncc(C#N)cc2Cl)C1 190085229 IBFOOQQJNOQHFB-ZYHUDNBSSA-N 319.752 2.265 30 50 DEEA N#CCC[C@H](C#N)CN1CCN(C(=O)NC2CCCCC2)CC1 192633418 KEANHTPRYCLVGB-OAHLLOKOSA-N 317.437 2.090 30 50 DEEA Cc1cc(NC(=O)NCC[C@@]2(C)CC2(F)F)nn1CCC#N 596817608 YVRSJTKNSZVLRO-ZDUSSCGKSA-N 311.336 2.662 30 50 DEEA C#CCCC1(CCC(=O)N[C@@H]2Cc3ccccc3NC2=O)N=N1 1615000579 VGELOVVGPTUYOW-CQSZACIVSA-N 310.357 2.022 30 50 DEEA C#CCCC1(CCC(=O)N[C@H]2CCN3CCCC[C@@H]3C2)N=N1 2325895339 ZAWPDMOHSMPWQO-LSDHHAIUSA-N 302.422 2.475 30 50 DEEA C=C1C(=O)O[C@@H]2CC(C)=C(CCCOC(C)=O)[C@H](C)[C@H](O)[C@@H]12 4731138 QKVABRCMWRXFAF-YVFQKMDQSA-N 308.374 2.145 30 50 DEEA biogenic Cc1n[nH]c(C)c1-c1c(C)c(-c2cnn(C)c2)nc(N)c1C#N 71750918 MFOBYZQFDCTFPF-UHFFFAOYSA-N 307.361 2.251 30 50 DEEA Cc1nc2ccccc2c(=O)n1N=Cc1ccc([N+](=O)[O-])cc1 252678038 CPRFJOWAYAUDJU-UHFFFAOYSA-N 308.297 2.495 30 50 DEEA C[C@H]1C[C@H](CNC(=O)CNc2ccc(C#N)cc2)C[C@@H](C)O1 330516745 NINZPZVROGHUJN-AGGWBTHJSA-N 301.390 2.290 30 50 DEEA N#Cc1cc(C(=O)N2C[C@H](O)C[C@@H]2c2ccc(F)c(F)c2)c[nH]1 225552312 BXPYSRFJYYSYQZ-IUODEOHRSA-N 317.295 2.113 30 50 DEEA C=CCO[C@@H]1OC[C@H](OC)[C@H](OCc2ccccc2)[C@@H]1OC 101083173 YOWRVZQSDWJRIV-LUKYLMHMSA-N 308.374 2.161 30 50 DEEA C[C@H](/N=C(/O)C(C)(C)C)/C(O)=N/[C@H](CO)C[C@H](O)C(C)(C)C 328591637 DEWMYXWHDUHWIK-SRVKXCTJSA-N 316.442 2.492 30 50 DEEA CC(O)=Nc1ccn([C@@H]2CCN(Cc3nc(C)ccc3O)C2)n1 328623390 JAWKAXWQWQUYHA-CYBMUJFWSA-N 315.377 2.347 30 50 DEEA C#CCN(C(=O)C(=O)Nc1c(F)cccc1F)C1CCCC1 128232146 IVNZCNVZYYTPQJ-UHFFFAOYSA-N 306.312 2.308 30 50 DEEA CCN1CCN(C[C@H](C)CNc2ccc(F)cc2C#N)CC1 189447260 ZZHNPOWAGDUXKK-CQSZACIVSA-N 304.413 2.383 30 50 DEEA COc1cc([C@H]2NC(=O)NC(C)=C2C(C)=O)cc(Cl)c1O 6857145 PLXZYQJYYGNOPF-GFCCVEGCSA-N 310.737 2.271 30 50 DEEA CO[C@@H]1C[C@@H](c2n[nH]c(C)n2)N(Cc2ccc(C#N)c(F)c2)C1 331768430 BMHWACYKNALDDK-HIFRSBDPSA-N 315.352 2.086 30 50 DEEA N#Cc1ccc(N2CCC(Oc3ccnc(C(N)=O)c3)CC2)cc1 253422865 DJTDMNXOVJBBPO-UHFFFAOYSA-N 322.368 2.100 30 50 DEEA Cc1cc(C#N)ccc1C(=O)N1CCN(Cc2cccnc2)CC1 160619507 DBTDWQMTLIJXFQ-UHFFFAOYSA-N 320.396 2.220 30 50 DEEA C=C(C)[C@@H]1CC=C(CNC(=O)C[C@@H]2C=CS(=O)(=O)C2)CC1 1875310488 RHWAMADLMKLWPU-LSDHHAIUSA-N 309.431 2.354 30 50 DEEA N#Cc1ccc(C(=O)N2C[C@H](O)C[C@H]2c2ccc(F)cc2)nc1 225539741 MXCVTLMNYCXQSC-ZBFHGGJFSA-N 311.316 2.040 30 50 DEEA N#Cc1ccnc(N2CCCO[C@@H](CN3CCCCC3)C2)c1 670439661 IMKSDLLDWIJJNY-INIZCTEOSA-N 300.406 2.034 30 50 DEEA C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@@]12Nc3ccccc3[C@]1(O)CCO2 252427633 ALNKTVLUDWIWIH-CTMNZFAUSA-N 312.413 2.313 30 50 DEEA biogenic CO[C@H]1C[C@H](c2nnc(C)o2)N(c2ccc(Cl)c(C#N)n2)C1 1775957228 JOBYMGYYPMLWTE-JOYOIKCWSA-N 319.752 2.265 30 50 DEEA C[C@H](Cc1ccccc1)NC(=O)CO/N=C/c1ccccc1O 4990078 VQMYPSAYHUORPC-ONDHQXCVSA-N 312.369 2.490 30 50 DEEA O=C(C1=C(O)C(=O)N(CO)[C@H]1c1ccccc1)c1ccccc1 5687426 XMTODAVUFPAGPU-HNNXBMFYSA-N 309.321 2.215 30 50 DEEA C=CCn1ncc2c(O)nc(NCC(O)(CCC)CCC)nc21 1615615411 QQSOTXFIECSATM-UHFFFAOYSA-N 319.409 2.461 30 50 DEEA Cc1cccc(OCC(=O)O/N=C(\N)Cc2cccs2)c1 5092665 JKDABKLJSCYEBB-UHFFFAOYSA-N 304.371 2.493 30 50 DEEA C[C@H]1CCCN(S(=O)(=O)CCOC2(C#N)CCCCC2)C1 1775993378 QATRQRXBHNWRLF-AWEZNQCLSA-N 314.451 2.291 30 50 DEEA C=CC[C@@]1(CO)CCCN(Cc2ccc(CC(=O)O)cc2)C1 91643434 NGNMLNQKYABRNU-GOSISDBHSA-N 303.402 2.464 30 50 DEEA COc1nccc(N2CCC[C@@](CO)(CC3CC3)C2)c1C#N 92019787 MDAYGWJFUVSZIT-QGZVFWFLSA-N 301.390 2.341 30 50 DEEA COCCOc1cc(B2OC(C)(C)C(C)(C)O2)cnc1Cl 252508409 XMZJBAQBZPERIZ-UHFFFAOYSA-N 313.590 2.059 30 50 DEEA Cn1cnnc1CC1CCN(c2ncc(C#N)cc2Cl)CC1 952992440 DTSSCDSFBTVESH-UHFFFAOYSA-N 316.796 2.194 30 50 DEEA CC[C@H](SC)C(=O)N1CC[C@H](n2ccc(N=C(C)O)n2)C1 328612077 NWFYRIIESXPBFF-RYUDHWBXSA-N 310.423 2.406 30 50 DEEA N#CC1(C#N)[C@@H]2C=C[C@H]3C(=O)[C@H]2[C@H](c2ccccc23)C1(C#N)C#N 216379206 XHBKPFKUYZMYPO-FPCVCCKLSA-N 310.316 2.319 30 50 DEEA N#Cc1ccc(S(=O)(=O)N[C@H]2CCOC3(CCCCC3)C2)o1 287925455 UUGBPQOFMKDDBV-LBPRGKRZSA-N 324.402 2.311 30 50 DEEA CC1(C)OB(c2ccc(NC3CC3)c([N+](=O)[O-])c2)OC1(C)C 169904878 NRIFOFRAGQPPBY-UHFFFAOYSA-N 304.155 2.468 30 50 DEEA in-vitro N#CC1CN(C(=O)[C@@H]2CCc3sc(-c4ccncc4)nc3C2)C1 1772807344 NJWYDVFRKFWERL-CYBMUJFWSA-N 324.409 2.292 30 50 DEEA N#Cc1cc2c(nc1NCc1cccc3c1OCCO3)CCOC2 827602482 VWJMJTAMOFMUNK-UHFFFAOYSA-N 323.352 2.409 30 50 DEEA C=C[C@H](C)ONC(=O)[C@H](NC(=O)c1ccc(C)cc1)C(C)C 846541172 DTVAKCMXRPDGRU-DZGCQCFKSA-N 304.390 2.372 30 50 DEEA Cc1nnc(N2C[C@@H](F)C[C@H]2CNCc2cc(C#N)cs2)o1 886058474 PBATWJMTMDINML-RYUDHWBXSA-N 321.381 2.018 30 50 DEEA COC(=O)CN1C(=O)c2c(N=[N+]=[N-])cc(N=[N+]=[N-])cc2[S@@]1=O 250433183 UQZSFKNGMIOTFI-QFIPXVFZSA-N 321.278 2.222 30 50 DEEA COCC#CCn1cnc2c(-c3ccccc3)nsc2c1=O 677806317 WSPWXLCMRNGUEM-UHFFFAOYSA-N 311.366 2.170 30 50 DEEA CC1(C)OB(c2ccc(OCCN3CCCC3)cc2)OC1(C)C 169955866 GOBUEBRZJFNDIL-UHFFFAOYSA-N 317.238 2.460 30 50 DEEA C#CCOc1ccc(CN[C@@]2(CO)CCOc3ccccc32)cc1 225649485 OXJQDNMPFBAYAJ-HXUWFJFHSA-N 323.392 2.459 30 50 DEEA Cc1noc([C@@H](/N=C(/O)c2cscn2)C2CCOCC2)n1 328610570 IMXDVEGJAMVHDT-NSHDSACASA-N 308.363 2.307 30 50 DEEA C=CCc1c(C)nc(N)nc1N1CC(N2CCCC[C@@H]2C)C1 95385381 OCQDGJYCRPBFAT-LBPRGKRZSA-N 301.438 2.159 30 50 DEEA C=CCNC(=O)c1cnn(-c2nccc(-c3ccco3)n2)c1C 12194831 DDMBVQYQHQCHLD-UHFFFAOYSA-N 309.329 2.147 30 50 DEEA CC(=O)C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1ccc(F)cc1 381155 BLHYSNPAYNPXQX-ZFWWWQNUSA-N 319.332 2.289 30 50 DEEA O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 6827719 JGTNAGYHADQMCM-UHFFFAOYSA-N 300.098 2.300 30 50 DEEA biogenic,in-vitro Cc1noc([C@H](N/C(O)=N/Cc2ccoc2)C2CCOCC2)n1 328614270 AESYBVPXTLHXBT-CYBMUJFWSA-N 320.349 2.143 30 50 DEEA Cc1cc(C#N)c(NCCCN2CCC[C@H](CO)C2)nc1C 670455251 RLIZPSLYIQQAGB-HNNXBMFYSA-N 302.422 2.076 30 50 DEEA CC1(C)OB(c2cnn(Cc3ccccc3C#N)c2)OC1(C)C 200589910 RUIJEZRLFRXHQD-UHFFFAOYSA-N 309.178 2.102 30 50 DEEA COc1ccccc1OCC(=O)O/N=C(\N)c1ccc(C)cc1 4192092 DTMJKFDHUHRWRS-UHFFFAOYSA-N 314.341 2.246 30 50 DEEA C=CCOCC(=O)N1CCC[C@H]1Cn1cc(C2CCCC2)nn1 1875324023 YPXHSHFGXATDJH-HNNXBMFYSA-N 318.421 2.129 30 50 DEEA CO[C@@H]1C[C@H](c2ncc[nH]2)N(C(=O)c2ccc(F)c(C#N)c2)C1 888077737 RKVWFIQAMYIWKR-TZMCWYRMSA-N 314.320 2.023 30 50 DEEA CC1(C)OB(c2cccc(OC3CCNCC3)c2)OC1(C)C 170004688 NMBDCYWLVGLTSD-UHFFFAOYSA-N 303.211 2.117 30 50 DEEA CN(C[C@@H]1CCN(C)[C@H]1c1cccnc1)c1ncccc1C#N 328646195 ZZYMZRQNNIIZDA-IRXDYDNUSA-N 307.401 2.477 30 50 DEEA C#CCCC1(CCNC(=O)Cc2cc3ccccc3c(=O)o2)N=N1 2325887344 IJWFTHJKXNJLQT-UHFFFAOYSA-N 323.352 2.417 30 50 DEEA CC/N=C(\NCC)S[C@@H]1CC(=O)N(c2cccc(C)c2)C1=O 4957365 QAYBFLGNNYPCHJ-CYBMUJFWSA-N 319.430 2.346 30 50 DEEA CN(C)c1ccc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)cc1 100175797 AYXVOMORPYSBRU-BFCRHCBJSA-N 323.396 2.284 30 50 DEEA COc1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc1 239229107 USFMJVZBSHMYGN-KBCNZALWSA-N 322.364 2.082 30 50 DEEA C[C@@H](Nc1ncc(C#N)c(N)n1)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2 952975593 ZWSIPABWNOPHCK-PKIBMFGLSA-N 313.405 2.062 30 50 DEEA C[C@@H]1[C@H](C(=O)N2CCO[C@@H](c3cccc(C#N)c3)C2)C1(F)F 408230478 BGZRGBVINUTOIC-LERXQTSPSA-N 306.312 2.359 30 50 DEEA COc1ccc(C(=O)N2CCN([C@@H]3CC[C@@H](C#N)C3)CC2)cc1 278625592 NQCKOTMWCGPDRD-GDBMZVCRSA-N 313.401 2.145 30 50 DEEA Cc1nn(-c2ccccc2)c(CN2CC[C@@H]3CC[C@@H](O)[C@@H]32)c1C#N 599684870 SWRKXULMYKULMN-GDIGMMSISA-N 322.412 2.398 30 50 DEEA N#C[C@H]1CNC[C@@H]1Nc1nc(-c2ccccn2)nc2sccc12 1875308159 SFSNULQSQXFGJO-GWCFXTLKSA-N 322.397 2.277 30 50 DEEA CS(=O)(=O)Nc1ccc(-c2cnc3ccc(C#N)cn23)cc1 2325872284 QFJSLLQQELGEHO-UHFFFAOYSA-N 312.354 2.244 30 50 DEEA C=CCc1cc(OC)ccc1OCCCN1CCN(C)CC1 20118322 BIMNECNYHLQJTG-UHFFFAOYSA-N 304.434 2.440 30 50 DEEA C=CC[C@@H](CC)NC(=O)NC[C@H]1CC[C@@H](c2nc(C)no2)O1 253419030 HEZUTVZKMDYYDU-UPJWGTAASA-N 308.382 2.252 30 50 DEEA C=CCNC(=O)N1CCC(CO)(Cc2ccc(OC)cc2)CC1 82039304 HQKDDQHXBHTHQO-UHFFFAOYSA-N 318.417 2.208 30 50 DEEA C=CC[C@]1(CO)CCCN(S(=O)(=O)c2ccccc2C)C1 91551154 CTEAXZFDLAGVKA-INIZCTEOSA-N 309.431 2.334 30 50 DEEA CC1=C(C(=O)N2CCC(C#N)(c3ccccc3)CC2)OCCO1 952988352 PRGKGJNVWXLTRD-UHFFFAOYSA-N 312.369 2.349 30 50 DEEA N#Cc1cccc(N[C@@H]2CCN(Cc3ccc(F)cc3)C2=O)n1 302727590 ORYODNBXNIPDBI-OAHLLOKOSA-N 310.332 2.305 30 50 DEEA C#CCNC(=O)N1CCC[C@H]2CN(C(=O)OC(C)(C)C)CC[C@H]21 1616034837 ODDRGGMIBPLWIK-UONOGXRCSA-N 321.421 2.051 30 50 DEEA N#Cc1cnn(-c2ccc(NC(=O)[C@H]3CC[C@H](CN)CC3)cc2)c1 1875293034 ZZRZRNGKXBHLRX-CTYIDZIISA-N 323.400 2.448 30 50 DEEA Cn1nc(C(F)(F)F)c(C#N)c1S(=O)(=O)c1ccccc1 1391298 UVCYMXSFJVZRJK-UHFFFAOYSA-N 315.276 2.143 30 50 DEEA CC(C)(C)C[C@H](CC(=O)O)NS(=O)(=O)c1ccccc1C#N 317403997 SGDTXCLTUFRGTA-LBPRGKRZSA-N 324.402 2.116 30 50 DEEA N#Cc1c(F)cccc1C(=O)N[C@H]1CCN(c2cccnc2)C1 372408138 GENZSMSISCXFGN-LBPRGKRZSA-N 310.332 2.101 30 50 DEEA Cn1ccnc1C[C@@H]1CCCN(c2nc3ccccn3c2C#N)C1 302161273 JVMRRISQOGGASF-AWEZNQCLSA-N 320.400 2.399 30 50 DEEA C[C@H]1CC(CNC(=O)CNc2ccc(C#N)cc2)C[C@H](C)O1 330516747 NINZPZVROGHUJN-STQMWFEESA-N 301.390 2.290 30 50 DEEA N#Cc1cnn2c(=O)nc(SCc3csc(Cl)c3)[nH]c12 2325863784 WRJDWGXZTLHXFS-UHFFFAOYSA-N 323.790 2.296 30 50 DEEA COc1ccc(-c2nn(CCC#N)cc2C(=O)O)cc1OC 3410579 CDNBIADOUBZFIZ-UHFFFAOYSA-N 301.302 2.179 30 50 DEEA C#CCOc1ccccc1-c1nc2cc3[nH]c(=O)[nH]c3cc2[nH]1 67983250 MBRMBNCUBUPCMO-UHFFFAOYSA-N 304.309 2.412 30 50 DEEA Cc1ccc(C#N)c(N2CCN(Cc3cccc(F)c3)C(=O)C2)n1 161568162 QDBUQKKKGZNSFK-UHFFFAOYSA-N 324.359 2.250 30 50 DEEA C#Cc1cccc(N(C)S(=O)(=O)c2cccc([N+](=O)[O-])c2)c1 194627960 LDKQXDKQKZUFJZ-UHFFFAOYSA-N 316.338 2.401 30 50 DEEA Cn1cc(C#N)cc1C(=O)N1CCC[C@H](C(=O)c2ccccn2)C1 1506403589 CQOGTOLDIMBSGN-AWEZNQCLSA-N 322.368 2.027 30 50 DEEA COc1ccc(NC(=S)N/N=C/c2ccc(O)cc2O)cc1 2506392 DCATYIIIUSJHGM-CXUHLZMHSA-N 317.370 2.427 30 50 DEEA CNc1cc(N2CCC[C@@H]2CNc2cccc(CC#N)n2)ncn1 1857527261 ZJYIRAIAEQZAQW-CQSZACIVSA-N 323.404 2.060 30 50 DEEA CC(=O)N1CCO[C@H]2CCN(c3cc(Cl)ccc3C#N)C[C@H]21 886034066 HEYXVQNBAFBCIS-CVEARBPZSA-N 319.792 2.038 30 50 DEEA C[C@H](Cn1cccn1)NCC#Cc1cnn(-c2ccccc2)c1 2325860243 ACQBCGHQYVAADD-MRXNPFEDSA-N 305.385 2.099 30 50 DEEA C#CCCC1(CCC(=O)NCc2c3c(nn2C)CCCC3)N=N1 2325885791 VVEDMFQPUMMISK-UHFFFAOYSA-N 313.405 2.271 30 50 DEEA C#CC[C@@]1(C(=O)OC)CCCN(C(=O)C2CCC3(CC2)N=N3)C1 2325888715 SQYAZJZVIKIDEQ-MRXNPFEDSA-N 317.389 2.144 30 50 DEEA N#Cc1c(N)nc2c(c1-c1ccc(O)c(Cl)c1)CNCC2 72135606 RTJYJMCZSMJSPY-UHFFFAOYSA-N 300.749 2.207 30 50 DEEA C=CC(=O)N1CCC([C@@H]2OCC[C@H]2/N=C(/O)C(F)(F)F)CC1 328597023 CMPZMVOLAYOHOD-PWSUYJOCSA-N 320.311 2.087 30 50 DEEA Cc1ccncc1N/C(O)=N/[C@H]1CCO[C@@H]1c1cnn(C)c1C 328628308 NOCKNQZFVWXDBX-DZGCQCFKSA-N 315.377 2.288 30 50 DEEA C=CCN(C)c1nnc([C@@H]2CCCO2)n1C[C@@H]1CCCCO1 296138284 XORZAUXXOXTAQT-KBPBESRZSA-N 306.410 2.321 30 50 DEEA CN(C[C@@H]1CCCN(C)[C@H]1c1cncn1C)c1ccnc(C#N)c1 583618243 XOCFKCNPYIXCOC-KBXCAEBGSA-N 324.432 2.206 30 50 DEEA Cc1ncc(Cn2cnc(C#N)c2C#N)c2c1OC(C)(C)OC2 1615587519 GUQGHUNDKROMJI-UHFFFAOYSA-N 309.329 2.023 30 50 DEEA CC1(C)OB(c2ccc(F)c(C(=O)N3CCCC3)c2)OC1(C)C 1772572688 IYKDMIOFOJGGFN-UHFFFAOYSA-N 319.185 2.361 30 50 DEEA CS(=O)(=O)N1CCC[C@@H]1CNc1cc(Cl)ccc1C#N 157464192 ZNHASMDOJVBPMT-GFCCVEGCSA-N 313.810 2.048 30 50 DEEA C#CCOc1ccc(/C=C2/C(=O)N(C)C(=S)N2C)cc1Cl 4894262 PLKDONKVTPSUQC-XFXZXTDPSA-N 320.801 2.382 30 50 DEEA CC(C)c1nnc(S)n1CC/N=C(/O)[C@@](C)(O)C1CCC1 328596302 FDUAOABLUSXIRS-AWEZNQCLSA-N 312.439 2.198 30 50 DEEA N#Cc1ccnc(N[C@H]2CCCN(c3ccccc3C(N)=O)C2)c1 367272692 WNSIHBPRSMDNFY-AWEZNQCLSA-N 321.384 2.133 30 50 DEEA CSC1(C(=O)N2CCO[C@H](c3cccc(C#N)c3)C2)CC1 373719188 KWWQZOAQAREIPF-AWEZNQCLSA-N 302.399 2.354 30 50 DEEA COC[C@@H]1CN(CCOc2ccccc2C#N)CC(C)(C)O1 284435962 BEXGQVWUFRRHFW-HNNXBMFYSA-N 304.390 2.063 30 50 DEEA C[C@H]1CN(Cc2ccc(C#N)cc2)CCN1C(=O)c1cccnc1 170596494 HSPXVXZKOGJIBL-HNNXBMFYSA-N 320.396 2.300 30 50 DEEA N#Cc1cc(Cl)ccc1N1CC[C@H](c2cc(O)nc(N)n2)C1 600879842 KIATYJVXDTZNOH-VIFPVBQESA-N 315.764 2.283 30 50 DEEA N#C[C@H]1CCCC[C@H]1NC(=O)Nc1cnccc1-n1cccn1 1875321501 KYTIPVNABGFBFH-CHWSQXEVSA-N 310.361 2.471 30 50 DEEA N#CCCn1cc(C(N)=O)c(-c2cccc(Br)c2)n1 3372279 GKSBEPCJPLBOOG-UHFFFAOYSA-N 319.162 2.325 30 50 DEEA CC(C)(C)c1ccc(OCCNS(=O)(=O)CCC#N)cc1 253428943 LYRPKHDFKAXOEU-UHFFFAOYSA-N 310.419 2.196 30 50 DEEA CC1(C)OB(c2cncc(CN3CCCCC3)c2)OC1(C)C 263624595 RVGADBDVMKJHTM-UHFFFAOYSA-N 302.227 2.367 30 50 DEEA CC(=O)NC1(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1 169746355 KKDGCTCNAIFTNV-UHFFFAOYSA-N 301.195 2.111 30 50 DEEA in-vitro C=C(C)CS(=O)(=O)N(C)CC(=O)Nc1cccc(Cl)c1 189530118 HAQVYUNOUHGBPY-UHFFFAOYSA-N 316.810 2.116 30 50 DEEA CC[C@H](C#N)C(=O)N[C@H](CC(C)C)C(=O)Nc1nccs1 585090359 CWQKRSSBXAICLZ-GHMZBOCLSA-N 308.407 2.162 30 50 DEEA C#CCCC1(CCC(=O)N2CCC[C@H]3CN(C)CC[C@@H]32)N=N1 952879699 ABJPAUZTSRKYTA-GJZGRUSLSA-N 302.422 2.285 30 50 DEEA N#Cc1ccc(-c2ccncc2)[nH]c1=NC[C@H]1CCCC[C@H]1O 1875266125 JNMICMRVYSPVLY-NVXWUHKLSA-N 308.385 2.400 30 50 DEEA N#Cc1cnc2ccccc2c1N1CCN(C[C@H]2CCCO2)CC1 130873892 JUOJKJVEDOGHPG-MRXNPFEDSA-N 322.412 2.407 30 50 DEEA N#Cc1ncn(CC(=O)Nc2ccc(F)c(Cl)c2)c1C#N 180420594 UUEJUURURBKWFW-UHFFFAOYSA-N 303.684 2.058 30 50 DEEA COc1cc(C#N)ccc1OCCn1ccnc(C(C)C)c1=O 1616037812 FXUYAMGBEUZXQG-UHFFFAOYSA-N 313.357 2.326 30 50 DEEA N#Cc1ccccc1Cn1ccn2nc3c(c2c1=O)CCCC3 169760028 DCODILCGAKJOTJ-UHFFFAOYSA-N 304.353 2.295 30 50 DEEA COc1ccccc1C(=O)O/N=C1/C(=O)N(C)c2ccccc21 4568020 AXBTZVFTTUAHFI-OBGWFSINSA-N 310.309 2.233 30 50 DEEA N#Cc1cnn2c(=O)nc(SC[C@@H]3CCc4ccccc43)[nH]c12 2325783653 QUJVQLPAOOYWCG-NSHDSACASA-N 323.381 2.111 30 50 DEEA O=C(C#Cc1ccc(F)cc1)N1CCN2CCC[C@@H]2C12CCC2 2325804861 XYTAIYANFFCVIE-QGZVFWFLSA-N 312.388 2.407 30 50 DEEA CN(CCc1ccccn1)C(=O)c1ccc(C#CC(C)(C)O)o1 65435958 ZIMHAOGQKLVGAC-UHFFFAOYSA-N 312.369 2.112 30 50 DEEA Cc1ccc(CC/N=C(/O)c2c[nH]nc2[C@H]2CCOC2)cn1 328620586 HBFCTBOYHXJQHT-ZDUSSCGKSA-N 300.362 2.164 30 50 DEEA CN1Cc2ccccc2[C@H](NCc2cnc3ccc(C#N)cn23)C1 371090647 VTAMOTYLFRFCDR-GOSISDBHSA-N 317.396 2.482 30 50 DEEA C=CCN1C(=O)C[C@H](Nc2ccc(N3CCCCC3)cc2)C1=O 5016107 MCUDDCGGMQZHCZ-INIZCTEOSA-N 313.401 2.402 30 50 DEEA CC(O)=Nc1ccn([C@H]2CCN(C(=O)c3ccc(C)nc3)C2)n1 328611015 JZCQMHAPRREYAM-AWEZNQCLSA-N 313.361 2.282 30 50 DEEA CC(=O)N(C[C@@H]1CCCN1C(O)=Nc1cc(C)ccn1)C1CC1 328638151 OYUBEGPIWLARIN-HNNXBMFYSA-N 316.405 2.411 30 50 DEEA C[C@]1(O)CCOC[C@H]1[C@@H]1CCCN1Cc1ccccc1C#N 284581271 IJYQXULLNUOCRF-BZSNNMDCSA-N 300.402 2.310 30 50 DEEA COc1cc(NC(=O)[C@@H](C)OC[C@@H]2CCCO2)c(F)cc1C#N 585128135 SXDRDOYMLBRFPK-PWSUYJOCSA-N 322.336 2.229 30 50 DEEA N#CCc1cccc(S(=O)(=O)N2CCC[C@@H]2C(F)(F)F)c1 599430048 VFCSZJMZSXNIGT-GFCCVEGCSA-N 318.320 2.468 30 50 DEEA Cc1cc(=NCCc2nc(C)c3c(n2)CCC3)[nH]c(C)c1C#N 2356168369 AIRXDDUYPMBTGE-UHFFFAOYSA-N 307.401 2.234 30 50 DEEA COCc1nn2c(N)c(C#N)cnc2c1-c1ccc(OC)cc1 101264947 YNFUESYSDAZZHB-UHFFFAOYSA-N 309.329 2.005 30 50 DEEA Cc1cnc([C@H](C)/N=C(/O)N2CC[C@@H](c3nccn3C)C2)o1 329457423 QRCPJEVTURZAQO-NWDGAFQWSA-N 303.366 2.181 30 50 DEEA COc1ccc(N=C(O)[C@@H]2CCO[C@H]2c2ccnn2C)c(C)n1 328615599 AYGYPLFGIQVTBR-IAQYHMDHSA-N 316.361 2.498 30 50 DEEA N#Cc1cccnc1N[C@@H]1CCOC[C@H]1OCc1ccccn1 223881152 WVDKICHPJJYRAA-HZPDHXFCSA-N 310.357 2.134 30 50 DEEA CN(C)Cc1nc(CNC(=O)Nc2ccc(F)c(C#N)c2)co1 1465520813 OSDOIXAUYHBGGX-UHFFFAOYSA-N 317.324 2.069 30 50 DEEA C#C[C@@H](COC)NS(=O)(=O)c1c(C)c(C)c(C)c(C)c1C 170603619 SNMBUAIEBZLSRB-HNNXBMFYSA-N 309.431 2.155 30 50 DEEA CO[C@@H]1CC[C@H]2OCCN(c3nc4ncccc4cc3C#N)[C@H]2C1 596174152 IFUGNYOEFWGMNM-OWCLPIDISA-N 324.384 2.274 30 50 DEEA C[C@H]1CN(CCOCCOc2ccccc2C#N)C[C@@H](C)O1 16488493 JCQKHYUDESUQGK-GASCZTMLSA-N 304.390 2.063 30 50 DEEA C#CCOc1ccccc1-c1noc([C@@H]2CCCc3nn[nH]c32)n1 952893777 KFJMBNHWTDXBAZ-GFCCVEGCSA-N 321.340 2.335 30 50 DEEA N#Cc1c(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)sc2c1CCC2 100121541 CLCLLWZMEUUPMJ-LBLXLQPISA-N 310.378 2.420 30 50 DEEA CCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCCC1 4809757 HADABCITJRFAEH-GFCCVEGCSA-N 310.357 2.400 30 50 DEEA C#CCCC1(CCNC(=O)c2ccccc2-c2nc[nH]n2)N=N1 2325891601 PYYAGDOKEAKKAX-UHFFFAOYSA-N 308.345 2.167 30 50 DEEA CCCCCCCCCn1c(NC)nc2c1c(=O)[nH]c(=O)n2C 8387219 UCDHBPYMTHIRJM-UHFFFAOYSA-N 321.425 2.216 30 50 DEEA C/C=C1\CN2CC[C@]34c5ccccc5N[C@@]3(O)[C@@H](C#N)[C@H]1C[C@@H]24 253409274 LQEBVQWSRVOMDK-GXZMVWSDSA-N 307.397 2.232 30 50 DEEA biogenic Cc1cnc([C@H](C)NC(=O)c2cccc(C#CC(C)(C)O)c2)[nH]1 534666187 WTSLXPRUKWQYKW-ZDUSSCGKSA-N 311.385 2.332 30 50 DEEA C=CCn1cc(CNCCSCc2nc[nH]c2C)c(C)n1 55212140 NVUPCFHKLRTBBN-UHFFFAOYSA-N 305.451 2.432 30 50 DEEA Cc1nn(C)c(N)c1-c1ccc(B2OC(C)(C)C(C)(C)O2)cc1 170005192 JKHYGLCIPZKLDU-UHFFFAOYSA-N 313.210 2.277 30 50 DEEA Cc1cscc1C/N=C(/O)N1CCC[C@H](Cn2ccnn2)C1 328588866 XYGIVYJTQNXFQA-ZDUSSCGKSA-N 319.434 2.474 30 50 DEEA C=CCN(C/C=C/c1ccccc1)C(=O)CCS(C)(=O)=O 952960885 HKMSMCKXWSCCSZ-JXMROGBWSA-N 307.415 2.149 30 50 DEEA Cn1cc([C@@]2(C)CN(c3c(F)cc(C#N)cc3F)CCO2)cn1 301628225 BNCUKWCSVCRRHQ-MRXNPFEDSA-N 318.327 2.322 30 50 DEEA CC[C@@H](CS(=O)(=O)Nc1[nH]c2ccccc2c1C#N)OC 585129294 DXIMLZLUKVYOJZ-JTQLQIEISA-N 307.375 2.206 30 50 DEEA C=CCN[C@H]1CCc2c(c(C(=O)N3CCCCC3)nn2CC)C1 14742888 HXCOFQOFEOBCEL-AWEZNQCLSA-N 316.449 2.162 30 50 DEEA CC(=O)N1CCO[C@@H]2CCN(c3ccc(C#N)c(Cl)c3)C[C@H]21 886031088 MBFDACVSLRRDJL-HZPDHXFCSA-N 319.792 2.038 30 50 DEEA C#CCN1C(=O)[C@](O)(CC(=O)c2ccccc2)c2ccccc21 279643 LINGPEQJFQGRSL-IBGZPJMESA-N 305.333 2.127 30 50 DEEA C1=C=CC(OCCOc2ccc(/C=N/n3cnnc3)cc2)=CC=1 2997257 NGBAZJYXTXRYLE-UDWIEESQSA-N 306.325 2.320 30 50 DEEA O=[N+]([O-])c1ccc(N/N=C(\CO)c2ccccc2)c([N+](=O)[O-])c1 4829231 HBCZLTVHJHKEPN-DTQAZKPQSA-N 316.273 2.312 30 50 DEEA N#Cc1cnc2ccccc2c1N1CCN(C[C@@H]2CCCO2)CC1 130873699 JUOJKJVEDOGHPG-INIZCTEOSA-N 322.412 2.407 30 50 DEEA CC1(C)OB(c2cccc(OCCN3CCCC3)c2)OC1(C)C 393892300 XDPZPFSLPWXSQE-UHFFFAOYSA-N 317.238 2.460 30 50 DEEA C[C@@]1(C#N)CCCN(C(=O)c2ccccc2N2CCOCC2)C1 670444886 XOMQHQDSFQRCBG-SFHVURJKSA-N 313.401 2.289 30 50 DEEA C=CCc1cc(CN[C@H]2CC=CC[C@@H]2C(N)=O)ccc1OC 1615751285 SZZVTVAPGPBXAY-HOTGVXAUSA-N 300.402 2.333 30 50 DEEA CC(C)NC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)ccc1F 1772572687 GLYOWGRIDYWDQN-UHFFFAOYSA-N 307.174 2.263 30 50 DEEA C#CCCC1(CCC(=O)Nc2cnn3c2OC[C@H](C)C3)N=N1 2325898611 NYBVIFRHGBKRFU-LLVKDONJSA-N 301.350 2.206 30 50 DEEA N#Cc1ccncc1N1CCN(c2cc(C(F)F)ncn2)CC1 893955499 DCLNYUNPUCNAPO-UHFFFAOYSA-N 316.315 2.007 30 50 DEEA Cc1nn(C)c(N)c1-c1cccc(B2OC(C)(C)C(C)(C)O2)c1 170005206 XWXPJOVIHVNVLK-UHFFFAOYSA-N 313.210 2.277 30 50 DEEA CC(O)=Nc1ccn([C@H]2CCN(Cc3noc(C4CC4)n3)C2)n1 328622856 ISIPHDOZNBEBNR-LBPRGKRZSA-N 316.365 2.198 30 50 DEEA N#Cc1ccc(C(F)(F)F)nc1N1CCC[C@@H]1Cn1cncn1 369351710 ANYUEAGDTDYVBT-LLVKDONJSA-N 322.294 2.233 30 50 DEEA CC(C)n1cc([C@@]2(O)CCCN(c3ccc(C#N)cc3)C2)nn1 284550972 NPQGSXBOOOFTTG-QGZVFWFLSA-N 311.389 2.219 30 50 DEEA O=C(C#Cc1ccc(C(F)(F)F)cc1)NCC1(CO)CCC1 190200562 WDKNYFXYXHBDRA-UHFFFAOYSA-N 311.303 2.336 30 50 DEEA N#C[C@@H](C(=O)N[C@H]1CCCc2c(O)cccc21)C1CCNCC1 2325795470 HNRKWDAZLLEOBZ-CVEARBPZSA-N 313.401 2.025 30 50 DEEA C#CCCC1(CCNC(=O)c2cc(OC)ncc2Cl)N=N1 2325891359 BGUNTKZJUMXVAR-UHFFFAOYSA-N 306.753 2.439 30 50 DEEA C=CCOc1ccccc1[C@H]1NC(=O)NC(C)=C1C(=O)OCC 4993922 QINBWBUKHYIZKD-OAHLLOKOSA-N 316.357 2.442 30 50 DEEA C=CCn1nnnc1NCc1cc(Cl)c(OC)c(OC)c1 7601948 GFMYWNKSWYONHB-UHFFFAOYSA-N 309.757 2.142 30 50 DEEA Cn1cc([C@H]2OCC[C@@H]2/N=C(/O)CCCn2cccc2)cn1 328643779 YXFVZMJMBAKTON-GOEBONIOSA-N 302.378 2.489 30 50 DEEA CCc1ncc(/C(O)=N/[C@H](c2nc(C)no2)C2CCOCC2)[nH]1 328615186 YANADQNKTBFRPT-ZDUSSCGKSA-N 319.365 2.136 30 50 DEEA C#C[C@H](C)N(C)C(=O)NCc1nnc(-c2ccccc2)s1 225683173 WKJSTCVAPNVWPS-NSHDSACASA-N 300.387 2.368 30 50 DEEA C=CCOc1ccc(C(=O)N(C)C[C@H]2CCCN2C)cc1OC 422017859 IHHOXKRNBVYJIQ-OAHLLOKOSA-N 318.417 2.426 30 50 DEEA Cc1cc(C#N)nc(N[C@H](CN2CCCC2=O)c2ccccc2)n1 242302378 YSCJJHLMFYGEHH-MRXNPFEDSA-N 321.384 2.432 30 50 DEEA Cc1cc(C)c2ncc(C#N)c(N3CC[C@@H](CC(N)=O)C3)c2c1 377142386 QHPBJJLHKPHBOE-ZDUSSCGKSA-N 308.385 2.425 30 50 DEEA Cc1ccn(Cc2csc([C@H]3CCCO3)n2)c(=O)c1C#N 122072652 SNOQJLVMHICAAV-CYBMUJFWSA-N 301.371 2.385 30 50 DEEA N#CC1(C(=O)N2CC[C@H](Oc3cccc(F)c3)C2)CCOCC1 183683321 JEDOJLNXOSCTME-HNNXBMFYSA-N 318.348 2.126 30 50 DEEA CC1(C)OB(c2cnn(Cc3cccc(F)c3)c2)OC1(C)C 204079490 GKIQULFUFLQFMT-UHFFFAOYSA-N 302.158 2.370 30 50 DEEA CC(=O)OCC/N=C(/O)CNC(=O)c1ccc(C(C)(C)C)cc1 328592214 PFUDWHZBXDBXSY-UHFFFAOYSA-N 320.389 2.234 30 50 DEEA CCn1cc(CCN2CCN(Cc3ccc(C#N)cc3)CC2)cn1 390834543 BJZOQZLCADSCKP-UHFFFAOYSA-N 323.444 2.135 30 50 DEEA C=CC(C)(C)NC[C@@H](O)C(=O)NCc1ccccc1OC(C)C 1875321095 UMADILDTDNHGCX-OAHLLOKOSA-N 320.433 2.005 30 50 DEEA CC[C@@H](COC(C)=O)NC1=C(Cl)C(=O)c2ccccc2C1=O 100479384 DNRGTXKLBSSHAL-JTQLQIEISA-N 321.760 2.447 30 50 DEEA Cc1ccnc(N2CCN(C)[C@H](c3nc(C4CC4)no3)C2)c1C#N 284642944 UVAKMGLXXHMNGT-AWEZNQCLSA-N 324.388 2.015 30 50 DEEA CN(CC(=O)N1CCC[C@](C)(C#N)C1)Cc1ccc(F)cc1 584891186 SLSHOIYHBUZWEN-QGZVFWFLSA-N 303.381 2.410 30 50 DEEA Cc1cc(=N[C@H]2CC(=O)N(Cc3ccccc3)[C@H]2C)c(C#N)c[nH]1 425255453 GCLJGHZOPOTYCG-YOEHRIQHSA-N 320.396 2.285 30 50 DEEA C=CC(=O)NCc1ccc(C(=O)N(CC#N)C2CCCC2)cc1 125088752 QMGCDJGJTVFJOZ-UHFFFAOYSA-N 311.385 2.397 30 50 DEEA N#Cc1cnc2c(F)c(F)c(F)cc2c1N1C[C@@H](O)C2(CC2)C1 376433556 HXYLUWGMDFGNLQ-LLVKDONJSA-N 319.286 2.485 30 50 DEEA C=C1N(N(C(C)=O)C(C)=O)C(=O)O[C@]1(C)Cc1ccccc1 1428741 ZLDCSWBNTKDIMG-MRXNPFEDSA-N 302.330 2.264 30 50 DEEA C[C@@H]1CN(Cc2cccc(CNc3nccnc3C#N)c2)CCO1 253392881 IJXPLNCYHVQOIO-CQSZACIVSA-N 323.400 2.181 30 50 DEEA C[C@H]1O[C@@]2(C)OC3=NC(=N)[C@@](C#N)([C@H]2c2ccccc2)[C@]31C#N 245329163 XXHPFEGWEZWQNI-UWIUWTRSSA-N 306.325 2.345 30 50 DEEA COC[C@@](C)(C#N)NC(=O)c1ccc(N2CCCCC2)cc1 269574074 IZMQCPMWXQZXKU-QGZVFWFLSA-N 301.390 2.335 30 50 DEEA CCN1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1 169745173 OSJYTVPEVGWXNG-UHFFFAOYSA-N 316.254 2.128 30 50 DEEA in-vitro C#CCCC1(CCC(=O)N[C@@H](CO)c2c(F)cccc2F)N=N1 2325892220 FGPCDHLFCFBHFV-ZDUSSCGKSA-N 321.327 2.470 30 50 DEEA CCO/C=C/[C@@](O)(C/N=C(/O)c1nc(C)oc1C)C(F)(F)F 328600392 XTFXIOCQTRZPKY-BTDICHCPSA-N 322.283 2.440 30 50 DEEA Cc1cc(C)n(CCN(C)Cc2ccc(C#CCO)s2)n1 216050318 YJZXAZQIAJHRHW-UHFFFAOYSA-N 303.431 2.037 30 50 DEEA Cc1cccc2nc(CCNC(=O)N3CCC[C@H](C#N)C3)[nH]c12 426550471 OETNCGQAJPODKK-CYBMUJFWSA-N 311.389 2.359 30 50 DEEA C=CC[C@@]1(C(=O)O)CCCN(C(=O)c2cnn3c2CCCC3)C1 91459616 IMGNCGFQGARHHT-QGZVFWFLSA-N 317.389 2.103 30 50 DEEA O=C1[C@@H]2[C@H](C(=O)N1c1ccccc1)[C@H]1C[C@H]2[C@]23O[C@@]12[C@H]1CC[C@H]3C1 257359153 YSWOEOWSTMFDIC-BRDLNTAKSA-N 321.376 2.380 30 50 DEEA O=C1Oc2ccccc2C(=O)/C1=C\NCCc1ccc(O)cc1 828911268 WVHBUBWDDBXVAT-RVDMUPIBSA-N 309.321 2.210 30 50 DEEA biogenic N#Cc1cc(O)cc(C(=O)N2CC[C@@](O)(Cc3ccccc3)C2)c1 1857529421 VMEUUFCITRVPMJ-LJQANCHMSA-N 322.364 2.084 30 50 DEEA Cn1c(C2=C(N)N(c3ccc(F)cc3)CC2=O)nc2ccccc21 5214016 BCPOXJITHYBXRS-UHFFFAOYSA-N 322.343 2.429 30 50 DEEA C=CCOn1c(=O)c(-c2ccc(F)cc2)[n+]([O-])c2ccccc21 1816358 KHNCZWWAGAAQGY-UHFFFAOYSA-N 312.300 2.056 30 50 DEEA O=C1Nc2ccccc2/C1=N/NC(=S)Nc1ccc(O)cc1 100640407 ZHHRPVBWMDMZBF-UHFFFAOYSA-N 312.354 2.035 30 50 DEEA CC1=C(Br)CN(CCC(=O)N(C)CCC#N)CC1 281107871 NASIKHUNZHOPLX-UHFFFAOYSA-N 314.227 2.123 30 50 DEEA CC(O)=Nc1ccn([C@@H]2CCN(C(=O)Cc3ccoc3)C2)n1 328612997 QONLRKUTIYYGSD-CYBMUJFWSA-N 302.334 2.100 30 50 DEEA C#CC[C@@H](C)NC(=O)[C@H]1COc2ccc(Br)cc21 366938625 PSDCPKINAKRCDQ-SKDRFNHKSA-N 308.175 2.453 30 50 DEEA C=CC[C@]1(CO)CCCN(C(=O)Cc2ccccc2OC)C1 92065107 XKYMJWUUOIPVFV-SFHVURJKSA-N 303.402 2.415 30 50 DEEA C=CCCC[C@@H](C)NC(=O)N1CCN(c2cc(C)[nH]n2)CC1 186820664 NMXVIGYWHOKGDL-CYBMUJFWSA-N 305.426 2.295 30 50 DEEA COC(=O)[C@H](F)Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1 1857785122 NOMZTHUDDWMODN-CYBMUJFWSA-N 308.158 2.039 30 50 DEEA O=C1C=C(NCc2ccccc2)C(=O)C=C1NCc1ccccc1 101357336 PWGGXCZVOQQDOX-UHFFFAOYSA-N 318.376 2.486 30 50 DEEA C=CCOc1ccc(C(=O)N[C@@H](C)c2ncn[nH]2)cc1OCC 55393657 SSDWSFRIYHHLGT-NSHDSACASA-N 316.361 2.259 30 50 DEEA CC1(C)OB(c2ccc(C(=O)N3CCCCC3)nc2)OC1(C)C 206481923 KMMILBGDIDKDKS-UHFFFAOYSA-N 316.210 2.007 30 50 DEEA N#Cc1cc(O)cc(C(=O)N2CC[C@](O)(Cc3ccccc3)C2)c1 1857529420 VMEUUFCITRVPMJ-IBGZPJMESA-N 322.364 2.084 30 50 DEEA CC(C)(C)OC(=O)N1C[C@H]2C[C@@H](NC(=O)CC#N)CC[C@H]2C1 497277679 BFUAJKUEUGLULL-XQQFMLRXSA-N 307.394 2.052 30 50 DEEA C#CCCC1(CCC(=O)N[C@@H]2CCN(c3cccnc3)C2)N=N1 888096379 STGAIRZQVJHZIO-CQSZACIVSA-N 311.389 2.132 30 50 DEEA O=C1[C@@H]2[C@@H](C(=O)N1O)[C@@]1(Cl)C[C@@]2(Cl)C(Cl)=C1Cl 100815310 CILOQPOHAAIBQV-JPVBTGMGSA-N 316.955 2.039 30 50 DEEA N#Cc1cccc(C(=O)N2CCCN(Cc3ccccn3)CC2)c1 218651220 YLZPCRJCFLTZFU-UHFFFAOYSA-N 320.396 2.301 30 50 DEEA Cc1nc2c(s1)CCC[C@@H]2C/N=C(/O)c1nccnc1N 328643324 YTHMQCMTPCIMTH-SECBINFHSA-N 303.391 2.248 30 50 DEEA CC(O)=Nc1ccn([C@@H]2CCN(C(=O)[C@@H](C)OCC3CC3)C2)n1 328612349 OMBWTTONRFKLBM-BXUZGUMPSA-N 320.393 2.080 30 50 DEEA C[C@@H]1CC(=NC(=O)c2ccns2)NN1Cc1ccccc1 1615589291 AXWBQRBGTSAYPX-LLVKDONJSA-N 300.387 2.481 30 50 DEEA CC(O)=Nc1ccn([C@H]2CCN(c3ncc(C)c(C)n3)C2)n1 328610139 GOJKPVCIRRCKJO-ZDUSSCGKSA-N 300.366 2.349 30 50 DEEA C#CCCC1(CCNC(=O)C2(c3ccccc3)CCNCC2)N=N1 2325901204 XZOBPXGLHXWIDI-UHFFFAOYSA-N 324.428 2.390 30 50 DEEA C=CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccccc1OCC 4113625 MGWQCNIEWXXNLS-OAHLLOKOSA-N 316.357 2.442 30 50 DEEA C=CCNC(=O)[C@@H](C)Cn1nc(C)c(Br)c1C 2785608 AOFIOIDYASHYFN-QMMMGPOBSA-N 300.200 2.201 30 50 DEEA C[C@@H]1CCCCN1[C@H](C)CNS(=O)(=O)c1cccc(C#N)c1 241869004 STQGUWGLXYGXJY-ZIAGYGMSSA-N 321.446 2.099 30 50 DEEA C[C@@H]1CN(C[C@H]2CCCN2c2ncccc2C#N)C[C@@H](C)O1 195570844 SOWXSXGEIDOUSK-IIAWOOMASA-N 300.406 2.031 30 50 DEEA CCOC(=O)CC(=O)CSc1nc2c(cc1C#N)CCC2 4357864 HVLNOCYDURSSHZ-UHFFFAOYSA-N 304.371 2.056 30 50 DEEA CO[C@H]1CCC[C@@H](C(=O)N2CC(=O)Nc3ccc(C#N)cc32)C1 332254658 DFHXNKQCSBXSDE-OLZOCXBDSA-N 313.357 2.049 30 50 DEEA Cc1cc(C#N)c(NCCCN2CCCC[C@H]2CO)nc1C 670454402 SZOGHGRKDYQQFN-INIZCTEOSA-N 302.422 2.219 30 50 DEEA CON(C)C(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1 169745897 VVAGLFFLRWVFLI-UHFFFAOYSA-N 306.171 2.011 30 50 DEEA C[S+](C)[B-](Br)(Br)Br 169743428 NCVLHAUANAMSTL-UHFFFAOYSA-N 312.661 2.485 30 50 DEEA C#CCCC1(CCC(=O)N[C@@H](CN(C)C)c2ccco2)N=N1 1875382224 VJFINGOUMAWJHD-ZDUSSCGKSA-N 302.378 2.354 30 50 DEEA C#CCCC1(CCC(=O)N[C@H](CO)c2c(F)cccc2F)N=N1 2325892219 FGPCDHLFCFBHFV-CYBMUJFWSA-N 321.327 2.470 30 50 DEEA CC(=O)C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1ccccc1 381109 JYLLIPVKTXKOIT-UKRRQHHQSA-N 301.342 2.150 30 50 DEEA COc1cccc([C@@H]2C(C(C)=O)=C(C)Nc3ncnn32)c1OC 4263249 IFKMYSMQHZCPEJ-CQSZACIVSA-N 314.345 2.173 30 50 DEEA CC(C)(C)CN1CCN(CC#Cc2ccccc2)C[C@H]1CCO 104401739 DLJPAIPAHXZAGR-LJQANCHMSA-N 314.473 2.453 30 50 DEEA N#Cc1ccc(C(=O)N2C[C@H](O)C[C@@H]2c2ccc(F)cc2)nc1 225539682 MXCVTLMNYCXQSC-GDBMZVCRSA-N 311.316 2.040 30 50 DEEA CC1(C)OB(c2ccc(OC(F)(F)F)c(CN)c2)OC1(C)C 170007728 JCDPHYOTNAEGSW-UHFFFAOYSA-N 317.116 2.343 30 50 DEEA CC1(C)OB(c2ccc(N3CCCC3)c(C=O)c2)OC1(C)C 170007516 RCWITILFSYMCAD-UHFFFAOYSA-N 301.195 2.399 30 50 DEEA CN1CCN(c2ccc(NCc3ccc(C#N)cc3)nc2)CC1 123251379 ILLUVAFRYANJRG-UHFFFAOYSA-N 307.401 2.317 30 50 DEEA COc1ccccc1[C@H](C#N)NC(=O)c1cc(N(C)C)ccn1 130685993 QTZIZLMNNLDJGI-HNNXBMFYSA-N 310.357 2.151 30 50 DEEA N#Cc1cccc(N2CCC3(CC2)Nc2ccccc2NC3=O)n1 82135028 UPFYFLBNBCCEKW-UHFFFAOYSA-N 319.368 2.356 30 50 DEEA C#CCSc1nnc(NC(=O)CSc2ccccn2)s1 334160987 QDJAMNXNGIAUTO-UHFFFAOYSA-N 322.440 2.389 30 50 DEEA CC#CCCNC(=O)c1ccccc1I 163337737 UJDPCIPXTIACER-UHFFFAOYSA-N 313.138 2.434 30 50 DEEA C[C@@H]1O[C@@]2(C)OC(=N)[C@@]1(C#N)C(C#N)(C#N)[C@@H]2c1ccccc1 169303612 ZGSIUXJGHMMDAO-QOOGKBOQSA-N 306.325 2.456 30 50 DEEA N#Cc1ccc2c(c1)CCC[C@H]2C(=O)OCCc1cnc(O)nc1 1875277850 JWQHKEXZOSEFPF-MRXNPFEDSA-N 323.352 2.260 30 50 DEEA N#Cc1ccccc1S(=O)(=O)NC1(CCC(=O)O)CCCC1 1776006709 ZIWDAKSCQGOGCY-UHFFFAOYSA-N 322.386 2.014 30 50 DEEA N#Cc1cc(C(=O)N2C[C@H](O)C[C@H]2c2ccc(F)c(F)c2)c[nH]1 225552375 BXPYSRFJYYSYQZ-DOMZBBRYSA-N 317.295 2.113 30 50 DEEA N#Cc1ccnc(C(=O)N2C[C@H](O)C[C@@H]2c2ccc(F)cc2)c1 348254893 GFXWSIUTJJNUEU-GDBMZVCRSA-N 311.316 2.040 30 50 DEEA C=CCc1cccc(/C=N/Nc2nc(SCC#N)n[nH]2)c1O 6856331 QCGSEZHVVDHVOH-CXUHLZMHSA-N 314.374 2.300 30 50 DEEA C=CCn1cc(CNC(=O)N2[C@H](C)C[C@@H]3CCCC[C@H]32)nn1 333447737 XWKNIRWDPWQEFY-VNHYZAJKSA-N 303.410 2.327 30 50 DEEA N#Cc1c[nH]c(C(=O)NCCN2CC[C@H](c3ccccc3)C2)c1 426425528 ZBOHFAHUTCOFPA-INIZCTEOSA-N 308.385 2.106 30 50 DEEA C=CCOc1ccc(C(=O)N[C@@H](C)[C@@H](C)C(=O)O)cc1OC 263498009 YHSWBHFDPSEAPQ-MNOVXSKESA-N 307.346 2.099 30 50 DEEA C#CCCC1(CCC(=O)N[C@@](C)(C(=O)O)c2ccccc2)N=N1 1616030998 IJDROMIDKHIBAY-MRXNPFEDSA-N 313.357 2.458 30 50 DEEA C[C@H]1CCc2nc(NC(=O)N3CCO[C@](C)(C#N)C3)sc2C1 1646308464 FTSGJMMEQXCWDH-ZUZCIYMTSA-N 320.418 2.414 30 50 DEEA CCCc1nc(CN(CC)C(=O)C2=CC(=O)CC(C)(C)O2)no1 55344728 YOVJWYUVIMDITF-UHFFFAOYSA-N 321.377 2.023 30 50 DEEA COCC/N=C(/S)N1CCN(c2ccc(Cl)cc2)CC1 13521100 IBKFAZQWRUNGAQ-UHFFFAOYSA-N 313.854 2.394 30 50 DEEA CC[C@@H](NC(=O)c1cccc(C#CC(C)(C)O)c1)C1CC(O)C1 222739639 CTBUQPNCCYXHDA-OFLPRAFFSA-N 315.413 2.088 30 50 DEEA C#CCN(C)[S@@](C)(=O)=NC(=O)c1cnc2ccccc2c1C 1875274816 GUWBOEHTAGTJPW-QFIPXVFZSA-N 315.398 2.261 30 50 DEEA C=CCOc1c(Br)cc(CNCCO)cc1OC 2862170 NQQTUAUKRGMCLO-UHFFFAOYSA-N 316.195 2.104 30 50 DEEA C=CCNC1=C(C(=O)CCC)C(=O)[C@H](C(=O)OC)C(C)(C)C1 100319573 XJMQSMFSMDEIGA-CQSZACIVSA-N 307.390 2.174 30 50 DEEA CC[C@H](C)[C@@H](/N=C(/O)N1CCCN(CC)C(=O)C1)C(F)(F)F 328587807 IGVWTJXVCWVAMJ-CMPLNLGQSA-N 323.359 2.432 30 50 DEEA CC[C@@H](CNC(=O)N1CCO[C@H](C#N)C1)Oc1ccccc1C 176909988 XJINDHVWXHVAKN-LSDHHAIUSA-N 317.389 2.086 30 50 DEEA C#Cc1ccc(NC[C@@H]2CN(Cc3ccccc3)CCO2)nc1 1336957440 FLZPXVJITACOPN-GOSISDBHSA-N 307.397 2.376 30 50 DEEA C#CCCC1(CCC(=O)N(C)C[C@@H]2CCn3ccnc3C2)N=N1 2325885773 ONYJKISLPCNTES-CQSZACIVSA-N 313.405 2.260 30 50 DEEA C#CCCC1(CCNC(=O)c2ncoc2[C@H]2CCCO2)N=N1 2325887410 PAPPJZWYTZAGOE-LLVKDONJSA-N 302.334 2.222 30 50 DEEA CCS(=O)(=O)CCSc1nc2c(cc1C#N)CCCC2 4058395 XKVGIRTZXPRDLZ-UHFFFAOYSA-N 310.444 2.359 30 50 DEEA CCN(CC)C(=O)c1ccccc1B1OC(C)(C)C(C)(C)O1 170162959 YIMRYNDQFWJWIK-UHFFFAOYSA-N 303.211 2.468 30 50 DEEA Cc1ccc(N2CCN(C(=O)c3ccc(C#N)cc3)CC2=O)cc1 82134797 VODIFNOGWOPWQJ-UHFFFAOYSA-N 319.364 2.356 30 50 DEEA N#Cc1ccnc(-c2ccc(C(=O)NCC3CCNCC3)cc2)c1 426518933 IMQPIJORSJAKEI-UHFFFAOYSA-N 320.396 2.350 30 50 DEEA N#Cc1ccc(C(=O)Nc2ccc(CC(=O)NC3CC3)cc2)cn1 952970724 STEHZAJCZBFSPX-UHFFFAOYSA-N 320.352 2.027 30 50 DEEA C=CCN(Cc1ccc(F)cc1)C(=O)[C@H](C)S(=O)(=O)CC 55198520 RHERPCJOQUGFIA-LBPRGKRZSA-N 313.394 2.164 30 50 DEEA CC1CCN(c2ccc(C(=O)N=c3cc[nH]cc3C#N)cn2)CC1 332523295 QNXDLUOMDGXQDG-UHFFFAOYSA-N 321.384 2.259 30 50 DEEA CC(C)OC[C@H]1CN(Cc2cn3ccccc3c2C#N)CCO1 372160122 IXQIQCHHOLOSNP-MRXNPFEDSA-N 313.401 2.437 30 50 DEEA CC1(C)Cc2c(cnn2-c2ccccc2)CN(C(=O)[C@H]2CO2)C1 1875373055 SQMYKDGZDZBHAY-MRXNPFEDSA-N 311.385 2.182 30 50 DEEA C#CCCC1(CCNC(=O)[C@@H]2CCCC3(CCOCC3)O2)N=N1 2325899908 DKMSKQMJGNMDDI-AWEZNQCLSA-N 319.405 2.187 30 50 DEEA N#Cc1cccc(/C=C/C(=O)N2CCC[C@@H]2Cn2ccnc2)c1 177803546 KNHSBJPMAVRCCJ-DKRLNXSXSA-N 306.369 2.459 30 50 DEEA CCc1nn(CCc2nc3ccccc3[nH]2)c(=O)c(C#N)c1CC 585118790 BYLRJKJABSALKF-UHFFFAOYSA-N 321.384 2.359 30 50 DEEA COc1cc(/C=N/S(=O)(=O)CCc2ccccc2)ccc1O 13119194 TZXMBEHHIXJLIX-SFQUDFHCSA-N 319.382 2.392 30 50 DEEA Cc1nc(NC[C@@H](C(=O)O)C2CCOCC2)c(Cl)cc1C#N 863736021 MINYDVGKRURWEL-GFCCVEGCSA-N 323.780 2.454 30 50 DEEA O=C(Nc1ccc(F)cc1)c1ccc(CNC(=O)[C@H]2CO2)cc1 1875373300 YCFRBFBTJGCDBK-OAHLLOKOSA-N 314.316 2.093 30 50 DEEA COCOc1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1F 1875389772 AAQDFEUMVDFYGU-UHFFFAOYSA-N 300.110 2.247 30 50 DEEA C#CCCC1(CCNC(=O)[C@@H]2CCCc3sc(=N)[nH]c32)N=N1 2325900822 KKOFPECJCMAOTD-SNVBAGLBSA-N 317.418 2.057 30 50 DEEA C#CCOc1ccc(/C=C2/C(=O)N(CC)C(=S)N2C)cc1 2819527 UKIFDZAAYQTUBS-KAMYIIQDSA-N 300.383 2.118 30 50 DEEA C=CCO/N=C(\CCC)[C@@H]1C(=O)CC(C)(C)[C@H](C(=O)OC)C1=O 100319556 MSNWHIVXIUIVPC-RFKJHBGOSA-N 323.389 2.319 30 50 DEEA biogenic,in-vitro C[C@H]1CCC[C@@](C#N)(NC(=O)c2n[nH]c(=O)c3ccccc23)C1 116810514 UKSUQIBBMNHSOW-APPDUMDISA-N 310.357 2.125 30 50 DEEA CCOC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)ccc1[N+](=O)[O-] 170004231 TVZPXUQZJBOFDD-UHFFFAOYSA-N 321.138 2.071 30 50 DEEA Cc1cccc(C/N=C(/O)CN(C)[C@H]2CCC(=O)N(C)C2)c1 328596214 XGOSMAPEAFIYFJ-HNNXBMFYSA-N 303.406 2.004 30 50 DEEA CC(C)[C@@H]1CN(c2ncccc2C#N)CCC(=O)N1CC1CC1 71498564 YDJYLZXNDXROGC-INIZCTEOSA-N 312.417 2.427 30 50 DEEA COC(=O)[C@@H]1CCCC2(CCCCC2)[C@H]1OS(C)(=O)=O 43198762 YVMVFYORVWQILZ-NEPJUHHUSA-N 304.408 2.255 30 50 DEEA C[C@@H]1CCN(C(=O)Cc2ccc(C#N)cc2)C[C@H]1n1ccnc1 177533888 WOZLMSWKPVUZKU-RHSMWYFYSA-N 308.385 2.407 30 50 DEEA Cc1c(CN2CCC(c3ccn(C)c(=O)c3)CC2)cc(C#N)n1C 1772812185 IFUHMSFAIVIWEM-UHFFFAOYSA-N 324.428 2.284 30 50 DEEA Cc1cc(C)nc(/N=C(/N)Nc2ccc([N+](=O)[O-])cc2C)n1 19781756 AOZPRELUUYTKGB-UHFFFAOYSA-N 300.322 2.368 30 50 DEEA C=CCN1CCN(C(=O)c2ccc(OCC)c(OCC)c2)CC1 55069396 SCSQRQSOPRJXIL-UHFFFAOYSA-N 318.417 2.428 30 50 DEEA CN(C[C@@H]1CCc2nccn2C1)/C(O)=N/C[C@H]1CCCS1 328625405 KRCBHYUMTQBITG-QWHCGFSZSA-N 308.451 2.187 30 50 DEEA CCN1CCN(C(O)=Nc2cnccc2C)C[C@H]1c1ncc[nH]1 328644353 ZDRYAGOZFBORET-AWEZNQCLSA-N 314.393 2.037 30 50 DEEA CCC[C@]1(CO)CCN(CC(=O)N(C)C2(C#N)CCCCC2)C1 368571244 DMMIOICIWDWZFR-KRWDZBQOSA-N 321.465 2.156 30 50 DEEA O=S(=O)(/N=C(\O)c1ccccc1)c1ccc2c(c1)OCCO2 206678 WBFADXIPLNWEJG-UHFFFAOYSA-N 319.338 2.151 30 50 DEEA C#CCCC1(CCC(=O)N2CC(=O)Nc3ccccc3C2)N=N1 952882850 YDKBZCDJIJSUJJ-UHFFFAOYSA-N 310.357 2.323 30 50 DEEA CC(C)(C)[C@@H]1NC(=O)CC[C@H]1Nc1cc(C#N)nc(C2CC2)n1 884584349 CCOGDXNXOIULCN-IUODEOHRSA-N 313.405 2.331 30 50 DEEA CC(O)=Nc1ccn([C@H]2CCN(C(=O)[C@@H]3CCCS3)C2)n1 328608943 BTAPGTIWMAVDIR-RYUDHWBXSA-N 308.407 2.160 30 50 DEEA COc1cnccc1[C@H](C)/N=C(/O)[C@H]1CCc2nn[nH]c2C1 329027613 KEWFOIMAKIFSBN-UWVGGRQHSA-N 301.350 2.031 30 50 DEEA CN1CCC[C@@H]1CCNC(=O)Nc1cc(F)c(C#N)cc1F 95518814 HAIQZCBCKGZVMO-LLVKDONJSA-N 308.332 2.442 30 50 DEEA C=CCN1CC2(CCC1=O)CCN(C[C@H]1CCCCO1)CC2 91745929 LZSDEAWIDMEERJ-MRXNPFEDSA-N 306.450 2.446 30 50 DEEA CCn1c(C)cc(C)c(C(=O)N2CCC[C@@](C)(C#N)C2)c1=O 584900858 PZUHUBSQWQGBNF-KRWDZBQOSA-N 301.390 2.251 30 50 DEEA CN(C[C@@H]1CCN(c2ccccc2)C1)C(=O)c1cc(C#N)c[nH]1 952987364 LRQKHJUSQHXRCJ-AWEZNQCLSA-N 308.385 2.485 30 50 DEEA C=CCc1cc(C(=O)N2C[C@H]3C[C@@H](O)C[C@H]3C2)ccc1OC 1775984514 WXMIZSRSIWCWGK-MUJYYYPQSA-N 301.386 2.267 30 50 DEEA COc1cc(C#N)cc(I)c1OCC#N 2882124 ZLPNXGODUKTURI-UHFFFAOYSA-N 314.082 2.074 30 50 DEEA C=C[C@]12CN(C)[C@@H]3[C@H]4CO[C@@H](C[C@H]41)[C@]1(C(=O)Nc4ccccc41)[C@@H]32 103108750 NFYYATWFXNPTRM-WWXFQASFSA-N 322.408 2.028 30 50 DEEA Cc1nc(C(C)(C)NC(O)=Nc2cn(C)nc2C(C)C)no1 331219179 AIWPTOHUPXRFSY-UHFFFAOYSA-N 306.370 2.305 30 50 DEEA CC[C@@H](O)[C@@H]1CCCCN1C(=O)CNc1ccc(C#N)cc1 585127355 YCHXTGIQBKHFQA-JKSUJKDBSA-N 301.390 2.122 30 50 DEEA N#Cc1nccnc1N[C@@H]1CCN(c2ncccc2Cl)C1 301633678 VGBJVULOTXFXCO-SNVBAGLBSA-N 300.753 2.087 30 50 DEEA N#Cc1cc(F)c(O)c(-n2ccc(C3(CO)CCCC3)n2)c1 1875321130 VRCAAEGNCGMMES-UHFFFAOYSA-N 301.321 2.393 30 50 DEEA N#Cc1ccc(N2CCC([C@@H]3CC[C@H](C(=O)O)O3)CC2)cc1 1775960391 JFALOETUIUFVPL-JKSUJKDBSA-N 300.358 2.407 30 50 DEEA C=CCN/C(CCC)=C1\C(=O)CC(C)(C)[C@@H](C(=O)OC)C1=O 100471690 UOYWHADKLKFZGO-YPDDLIOESA-N 307.390 2.174 30 50 DEEA COC(=O)[C@@H]1C(=O)/C(=C/Nc2ccccc2O)C(=O)CC1(C)C 100319004 ZLRQPQJQQWQPOM-HBWSCVEGSA-N 317.341 2.045 30 50 DEEA COc1nc2ccn(Cc3cnn(C(C)C)c3)c(=O)c2cc1C#N 67739504 MEBATGAXFNQOIJ-UHFFFAOYSA-N 323.356 2.102 30 50 DEEA N#C[C@H](NC(=O)[C@H]1SCCc2ccccc21)[C@H]1CCOC1 252513281 YAHGUALFCUWSCP-QEJZJMRPSA-N 302.399 2.062 30 50 DEEA C[C@@H](C#N)N(C)S(=O)(=O)c1cccc(Br)c1F 253430391 YMAQKEQJIKWZDJ-ZETCQYMHSA-N 321.171 2.121 30 50 DEEA N#Cc1nc(N)n(Cc2cc(F)cc(Br)c2)c1C#N 176729498 OHOPMPQDVRURNN-UHFFFAOYSA-N 320.125 2.159 30 50 DEEA CCO[C@@H]1C[C@@H](O)C12CCN(c1nc(C)ccc1C#N)CC2 161549920 WDEJPEUYDIAHHX-HUUCEWRRSA-N 301.390 2.018 30 50 DEEA COc1ccc(-c2nnc(S)n2N=Cc2cccn2C)cc1 243892770 AKXBGZCMRGAQSW-UHFFFAOYSA-N 313.386 2.463 30 50 DEEA COC[C@H](O)CNC(=O)c1cccc(-c2ccc(C#N)cc2C)c1 299783593 WVYJRRAFCROWPM-QGZVFWFLSA-N 324.380 2.271 30 50 DEEA CC(=O)C1=C(O)C(=O)N(C)[C@@H]1c1ccc(Br)cc1 291083 RJIAIPXGFBFAEJ-LLVKDONJSA-N 310.147 2.363 30 50 DEEA CN(C[C@@H]1CCCN(C)[C@H]1c1cnn(C)c1)c1ccncc1C#N 367808415 GPHNTRGHJDNNQW-KBXCAEBGSA-N 324.432 2.206 30 50 DEEA N#CC1(C#N)[C@H](c2ccco2)N[C@@]23CCCC[C@@H]2[C@@]1(C#N)C(=N)O3 217697917 ZMVUGEXYMOTYHF-OSRSDYAFSA-N 321.340 2.361 30 50 DEEA CC(C)(C)OC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cn1 170027423 IALBJISWTZHHAJ-UHFFFAOYSA-N 305.183 2.336 30 50 DEEA in-vitro COc1cc(CNC(=O)[C@H]2CO2)ccc1OCc1ccccc1 1875372459 GNLYOYAOQVWQSJ-QGZVFWFLSA-N 313.353 2.289 30 50 DEEA CN(C(=O)Cc1cncc(C#N)c1)c1cccc(CCC(=O)O)c1 2325869041 WXDJMUDCCVDCFG-UHFFFAOYSA-N 323.352 2.176 30 50 DEEA C=CCOC(=O)COc1ccc2c3c(c(=O)oc2c1)CCC3 2479777 WAUWYPKDMWCIJH-UHFFFAOYSA-N 300.310 2.390 30 50 DEEA C[C@H](C#N)N(C)S(=O)(=O)c1cccc(Br)c1F 253430379 YMAQKEQJIKWZDJ-SSDOTTSWSA-N 321.171 2.121 30 50 DEEA C[C@]1(O)CCOC[C@H]1[C@H]1CCCN1Cc1ccccc1C#N 284581276 IJYQXULLNUOCRF-KSZLIROESA-N 300.402 2.310 30 50 DEEA C#CCCC1(CCNC(=O)[C@H]2Cc3ccccc3N2C(C)=O)N=N1 2325887368 KSQXKNIOGPXOKS-MRXNPFEDSA-N 324.384 2.046 30 50 DEEA Cc1nn(CC#N)c(=O)n1-c1ccc(OCc2ccccc2)cc1 4072954 UHFDYQNAIXPUAZ-UHFFFAOYSA-N 320.352 2.445 30 50 DEEA Cc1ccc(C#N)cc1S(=O)(=O)N1CCO[C@@H](C2CCC2)C1 333413314 RNJALEGEKJSKHV-OAHLLOKOSA-N 320.414 2.056 30 50 DEEA C=C(C)C[C@H](C)C(=O)N[C@H](Cc1ccccc1O)C(=O)OC 585128096 RSPOWAHPBMMEES-GXTWGEPZSA-N 305.374 2.195 30 50 DEEA CCn1c(NC(=O)c2cc(C#N)cn2C)nc2cc(C#N)ccc21 132107557 LNYVQDKPVZEDDV-UHFFFAOYSA-N 318.340 2.390 30 50 DEEA N#CC1CCS(=O)(=NC(=O)CC2CCSCC2)CC1 1875312064 ROCNTHMVWVKORX-UHFFFAOYSA-N 300.449 2.448 30 50 DEEA COC(=O)[C@@H]1C(=O)/C(=C/Nc2ccccc2)C(=O)CC1(C)C 100318927 NEUPJYPNCIZVOQ-WONIAPNHSA-N 301.342 2.340 30 50 DEEA CCn1cc(C2CCN(C(O)=Nc3ccnc(C)n3)CC2)cn1 330138788 VUIWVTWKTGMMKV-UHFFFAOYSA-N 314.393 2.427 30 50 DEEA C=CCn1c(SC[C@H]2CCCOC2)nnc1C1CCNCC1 426535959 VNQXPRRMTUJPCR-ZDUSSCGKSA-N 322.478 2.450 30 50 DEEA CC(=O)C[C@@](C)(O)C#CCN1CCCC[C@H]1c1cccnc1 248289417 JHQIZBXNUJVHRC-ROUUACIJSA-N 300.402 2.342 30 50 DEEA biogenic N#CC1CCN(C(=O)N[C@@H]2CCN(Cc3ccccc3)C2)CC1 264240717 HARTZZWHBFICBF-QGZVFWFLSA-N 312.417 2.206 30 50 DEEA COc1cc(B2OC(C)(C)C(C)(C)O2)cc(C(F)(F)F)n1 169904732 DVHMQJFAZOPKQJ-UHFFFAOYSA-N 303.089 2.408 30 50 DEEA in-vitro C[C@H]1C[C@@H](C)CN(C2=NC(=O)[C@@H](C#N)C3(CCCCC3)N2)C1 14163046 ZIHPNPDQCDULFX-HZSPNIEDSA-N 302.422 2.293 30 50 DEEA CC1(C)OB(c2cc(Br)cnc2C#N)OC1(C)C 169993178 BZMOPGRMQMRPEV-UHFFFAOYSA-N 308.972 2.015 30 50 DEEA CCn1cc([C@@H]2OCCC[C@H]2CNc2cnc(C#N)cn2)cn1 886088724 QLCLLCNGIHXVRB-BLLLJJGKSA-N 312.377 2.144 30 50 DEEA C#CCCC1(CCC(=O)N[C@H]2C[C@H](c3nnc(C)o3)C2)N=N1 2325886455 ZSLPSVPDPIKNAG-HAQNSBGRSA-N 301.350 2.096 30 50 DEEA N#Cc1ccc(N2CCC[C@@H](C(N)=O)C2)cc1Br 228172742 CSQZIOBOHCPXDL-SNVBAGLBSA-N 308.179 2.022 30 50 DEEA CC[C@@]12OC(=N)[C@@](C#N)([C@@H]1C)C(C#N)(C#N)[C@@H](c1ccncc1)O2 136120330 UJWZFMUVSLNJLA-OUENDJJVSA-N 321.340 2.446 30 50 DEEA N#Cc1c[nH]c(C(=O)N2CCC([C@@H](O)Cc3ccccc3)CC2)c1 299780846 CFCWTGSDWXLPTA-SFHVURJKSA-N 323.396 2.342 30 50 DEEA COc1cccc(Cn2cc(B3OC(C)(C)C(C)(C)O3)cn2)c1 217838391 PLGPZFZSSZGPRI-UHFFFAOYSA-N 314.194 2.239 30 50 DEEA COP(=O)(OC)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1 169992603 CUAVYPNLRRVECY-UHFFFAOYSA-N 312.111 2.097 30 50 DEEA C=C1C[C@@H]2CC[C@H](C1)N2C[C@H](O)COc1ccc(C(=O)O)cc1 659801865 LLESHWMPXQKPJO-XHSDSOJGSA-N 317.385 2.308 30 50 DEEA O=C(N[C@@H]1CCCC[C@H]1O)C(F)(F)C(F)(F)C(F)(F)F 5480392 WCIZYAPQAVSMFT-PHDIDXHHSA-N 311.197 2.239 30 50 DEEA C=C(C)CNC(=O)[C@@H]1CCC(=O)N(CCc2cccc(F)c2)C1 12478919 WFHTWJXPRYOEJR-OAHLLOKOSA-N 318.392 2.299 30 50 DEEA CC(=O)N1C[C@H](Nc2ccc(C#N)cn2)CC[C@H]1C(F)(F)F 886088767 UZKBZCJLOOWBTO-NEPJUHHUSA-N 312.295 2.307 30 50 DEEA C#CCN(C(=O)c1cc(-c2cccnc2)on1)c1nccs1 225439161 KRKBKUUNUBTLSH-UHFFFAOYSA-N 310.338 2.473 30 50 DEEA O=C1N[C@@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)c2ccccc2)=C1O 9088274 DUSQFCBZPOIZEK-AWEZNQCLSA-N 324.292 2.461 30 50 DEEA N#Cc1ccc(NC(=S)N2CCN(c3ccccn3)CC2)cc1 2582318 CHVPSHZWHRALFS-UHFFFAOYSA-N 323.425 2.472 30 50 DEEA Cc1nc(N=C(O)N(CCO)[C@H]2CCCSC2)sc1C 331271921 NQQKFTIEHMIPFP-NSHDSACASA-N 315.464 2.495 30 50 DEEA CCNc1ncc(S(=O)(=O)N[C@H](CC)CC#N)cc1Cl 1615045966 QUTIDRNOYLXOFV-SECBINFHSA-N 316.814 2.137 30 50 DEEA Cc1cc(C#N)cc(C)c1CN[C@H]1CNCCC12CCOCC2 2325777309 UNTGMVPAWBBGAC-SFHVURJKSA-N 313.445 2.423 30 50 DEEA CCn1cc(/C(O)=N/C[C@@H]2CCN(C)[C@H]2c2cccnc2)cn1 328615586 AXVSWHZKCSDEFZ-HOCLYGCPSA-N 313.405 2.296 30 50 DEEA CCO[C@@H]1C[C@H](NC(=O)[C@@]2(C#N)CC23CCCC3)[C@]12CCCO2 333728029 SRNIJJVWSMVSGR-IHETXDGRSA-N 318.417 2.303 30 50 DEEA CCn1c(=S)[nH]n2c(=N)c(C#N)c(-c3ccco3)c(C#N)c12 140356387 KODBRWPROICDJP-UHFFFAOYSA-N 310.342 2.301 30 50 DEEA CN(c1cccc(C#N)c1)[C@@H]1CCN(C(=O)c2cccn2C)C1 585130327 MZIXXNUNILJPLV-MRXNPFEDSA-N 308.385 2.248 30 50 DEEA CC#CC(=O)NC[C@@H]1[C@H](C2CC2)CCN1C(=O)OC(C)(C)C 1875370894 HTODIXSGQRNIBV-UONOGXRCSA-N 306.406 2.162 30 50 DEEA C#CCCC1(CCNC(=O)Cc2cn3cc(C)sc3n2)N=N1 2325891570 OPKKOGZNRRUYKN-UHFFFAOYSA-N 315.402 2.329 30 50 DEEA C#CCCC1(CCC(=O)N[C@@H](Cc2nccn2C)C2CC2)N=N1 2325900072 JWRDPOBZQYRROQ-AWEZNQCLSA-N 313.405 2.213 30 50 DEEA C=CCNc1nc(N)c(C(=O)c2ccc([N+](=O)[O-])cc2)s1 2379977 WEMUQGJPZVPURD-UHFFFAOYSA-N 304.331 2.462 30 50 DEEA C[C@H](NC(=O)CON=C(N)C1CCCC1)[C@H]1C[C@H]2CC[C@H]1C2 252680146 WOEOWDCHWHYHCN-NZBPQXDJSA-N 307.438 2.406 30 50 DEEA COCCCN(Cc1ccccc1C#N)C1CCN(C)CC1 72161010 ODWLUUSPUTUGBJ-UHFFFAOYSA-N 301.434 2.491 30 50 DEEA CC(C)(/N=C(/O)C(F)(F)F)C(=O)N1CCO[C@@H]2CCCC[C@@H]21 328587810 IIFBMSBFFGWVBD-VHSXEESVSA-N 322.327 2.454 30 50 DEEA CC(=O)N1CCO[C@H]2CCN(c3cc(Cl)ccc3C#N)C[C@@H]21 886034067 HEYXVQNBAFBCIS-HOTGVXAUSA-N 319.792 2.038 30 50 DEEA C=C(C)COc1cccc(CN2C[C@H](O)[C@@H](N3CCCC3)C2)c1 55269898 IRYRROKRLKSFAE-OALUTQOASA-N 316.445 2.282 30 50 DEEA N#Cc1cnc(N2CCC([C@H](O)c3ccc(F)cc3)CC2)cn1 124219436 VEOXRDTYBOPQRS-QGZVFWFLSA-N 312.348 2.437 30 50 DEEA COc1ccc2c(c1)OCCN(C[C@H](O)c1ccc(C#N)cc1)C2 374772697 APVMFBHEQCRMMA-SFHVURJKSA-N 324.380 2.495 30 50 DEEA COC(OC)c1cc(Cl)ncc1B1OC(C)(C)C(C)(C)O1 390824464 MTILTFFICNVHNU-UHFFFAOYSA-N 313.590 2.326 30 50 DEEA Cc1cc(C)c(C#N)c(N2C[C@@H]3CC[C@H](C2)C(=O)N3CC2CC2)n1 247870862 KTEVAWCAZANWPB-CVEARBPZSA-N 324.428 2.407 30 50 DEEA N#Cc1ccc(C(=O)N[C@@H]2CCCN(C3CCCCC3)C2)cn1 115377951 POMFOMASTRKRJB-MRXNPFEDSA-N 312.417 2.480 30 50 DEEA C=CCn1nnc(NC(=O)c2cccc(OCCCC)c2)n1 10010740 ZMFBVZDVBKEGKC-UHFFFAOYSA-N 301.350 2.290 30 50 DEEA N#Cc1ccccc1NS(=O)(=O)c1csc([N+](=O)[O-])c1 120087309 QBGUPKWKEGLLIW-UHFFFAOYSA-N 309.328 2.329 30 50 DEEA C=C(C)C(C)(C)C(=O)Nc1nc2c(s1)CS(=O)(=O)CC2 424888711 WMXBUUHMZIEBJR-UHFFFAOYSA-N 314.432 2.155 30 50 DEEA N#Cc1ccc(OC2CN(C(=O)Cc3cccc(O)c3)C2)cc1 130346968 GZRVKACZTNSNLM-UHFFFAOYSA-N 308.337 2.096 30 50 DEEA C=CCn1c(Cc2ccccc2)nnc1S[C@@H]1COC(=O)C1 40545853 SOANWJBJLCHCFI-ZDUSSCGKSA-N 315.398 2.463 30 50 DEEA C=CCn1c(CNC(=O)c2ccc(OC)cc2)n[nH]c1=S 5910732 OBFQPESMKFOTCI-UHFFFAOYSA-N 304.375 2.065 30 50 DEEA C=CCOc1cccc(CN2C[C@@H]3CCOC[C@]3(C(=O)O)C2)c1 1857669816 YKOPJZWNXYRXHN-MAUKXSAKSA-N 317.385 2.175 30 50 DEEA C#CCCC1(CCNC(=O)[C@H]2CCN[C@H]2c2ccccc2)N=N1 2325900890 MYNIXNNVFZTQIQ-HOTGVXAUSA-N 310.401 2.419 30 50 DEEA Cc1ccc2c(c1)N(CC(=O)Nc1ccccc1C#N)C(=O)CO2 10820781 OYVJBRLTDSAECE-UHFFFAOYSA-N 321.336 2.231 30 50 DEEA CC(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1C(C)=O 170007179 JWYGFUITSCLTDT-UHFFFAOYSA-N 303.167 2.147 30 50 DEEA CN(C)c1ncccc1O[C@@H]1CCN(c2ccncc2C#N)C1 376392398 TXQYWIKZHOVLFD-CQSZACIVSA-N 309.373 2.072 30 50 DEEA C=CCN1CCN(Cc2ccc(OC(C)C)c(CO)c2)CC1 820478078 QSRQUDFUJWOJKB-UHFFFAOYSA-N 304.434 2.270 30 50 DEEA N#Cc1cc(CNC(=O)c2cc(-c3ccccc3)[nH]n2)ccn1 1467722686 OAQOQSFDOKJXJM-UHFFFAOYSA-N 303.325 2.273 30 50 DEEA CCn1ccnc1[C@H]1OCCC[C@@H]1NCc1ccc(C#N)o1 190425155 ORNMKVRWXSKADT-GJZGRUSLSA-N 300.362 2.378 30 50 DEEA C/N=C(/O)CC1CCN(C(=O)c2ccc3cc[nH]c3n2)CC1 329287561 PFPWLIGDCGAUCY-UHFFFAOYSA-N 300.362 2.392 30 50 DEEA C#CCCC1(CCC(=O)N[C@@H]2CC[C@H]3CN(C)C[C@H]3C2)N=N1 2325886435 XMISEIAGVMHZOG-RRFJBIMHSA-N 302.422 2.189 30 50 DEEA O=C1C=CC(=O)C(c2ccc(I)cc2)=C1 103690879 GJVKVMMYMKDZMO-UHFFFAOYSA-N 310.090 2.383 30 50 DEEA C=C(C)COc1cccc(CNCCN2CCC(O)CC2)c1 55036943 FNBPGCUFDCYVFA-UHFFFAOYSA-N 304.434 2.188 30 50 DEEA C=CCC(=O)NCC1CCN(Cc2n[nH]c(C)c2Cl)CC1 67514602 SZWMBBQOXYTQMD-UHFFFAOYSA-N 310.829 2.276 30 50 DEEA CCCn1ncc(CN2CCN(c3ncccc3C#N)CC2)c1C 65461712 DIIVSUIDHQNDMO-UHFFFAOYSA-N 324.432 2.190 30 50 DEEA Cc1nc([C@@H]2CN(Cc3cn4ccccc4c3C#N)CCO2)no1 373771406 OYXZGNVMUZFMSB-INIZCTEOSA-N 323.356 2.076 30 50 DEEA Cc1ccc2c(c1)CC[C@@H]2NS(=O)(=O)c1ccc(C#N)nc1 263734016 YWIZIWVNHOIMQD-INIZCTEOSA-N 313.382 2.228 30 50 DEEA CC1(C)OB(c2ccc(=O)n(Cc3ccccc3)c2)OC1(C)C 221519297 MGLITBRUDMNHJA-UHFFFAOYSA-N 311.190 2.196 30 50 DEEA C=CC[C@]1(CO)CCCN(C(=O)CN(C)Cc2ccccc2)C1 91593372 CGNFNSTVCHWRDQ-IBGZPJMESA-N 316.445 2.296 30 50 DEEA C=CC[C@]1(C(=O)O)CCCN(C(=O)CNCc2ccccc2)C1 91871563 BIBZGDCAEOEUFE-SFHVURJKSA-N 316.401 2.046 30 50 DEEA C[C@H](C/N=C(/O)[C@@H]1CCCN(C(=O)C2CC2)C1)CN1CCCC1 328920464 BCDOHBKVFICARA-GDBMZVCRSA-N 321.465 2.323 30 50 DEEA Cc1c(C#N)c(NC(=O)c2cscc2C(F)(F)F)nn1C 585114318 LJAATQWXPHEYHH-UHFFFAOYSA-N 314.292 2.933 30 50 DEEA C(#Cc1cn[nH]c1)c1ccc(CN[C@H]2CCc3c[nH]nc3C2)cc1 1775985331 REDZBZPSLHQBFB-SFHVURJKSA-N 317.396 2.180 30 50 DEEA Cc1cc(=N[C@@H]2CC(=O)N(Cc3ccccc3)[C@@H]2C)c(C#N)c[nH]1 425255447 GCLJGHZOPOTYCG-RHSMWYFYSA-N 320.396 2.285 30 50 DEEA CCn1nc2c(c1C(=O)N1CCC(C#N)CC1)C[C@@H](C)O[C@H]2C 1857528569 DABYJXUMXZICGW-NEPJUHHUSA-N 316.405 2.301 30 50 DEEA C=CCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(OC)cc1OC 450005 GHUICCPDTWAZEP-HNNXBMFYSA-N 317.341 2.174 30 50 DEEA Cc1cc2c(cc1-c1c(C#N)c(N)nc3c1COCC3)OCCO2 71762800 OQDJRTBUQGRRQU-UHFFFAOYSA-N 323.352 2.355 30 50 DEEA C[C@]1(O)CCCC[C@@H]1[C@H]1CCCN1C(=O)c1ccnc(C#N)c1 285438331 ISOGYEXHRMNCQU-NUJGCVRESA-N 313.401 2.499 30 50 DEEA COc1ccc2[nH]c(CNC(=O)c3ccc(C#N)nc3)cc2c1 244795307 RDRLGJAYTNVMAU-UHFFFAOYSA-N 306.325 2.373 30 50 DEEA CCN1C(=O)/C(=C\c2ccc(F)cc2)SC1=Nn1cnnc1 252428308 XMVJLACMAQTAHB-NFFPZGGSSA-N 317.349 2.173 30 50 DEEA N#Cc1cc2n(n1)CCCN(CCOc1ccc(F)cc1)C2 670457248 KMBKRVPYAXJRHU-UHFFFAOYSA-N 300.337 2.179 30 50 DEEA Cc1ccc(S(=O)(=O)/N=C(\O)NCCc2ccccc2)cc1 205673 CZHCDTXIWCBSSU-UHFFFAOYSA-N 318.398 2.430 30 50 DEEA COc1cc(=O)n2c(c1C(=O)Nc1cccc(C#N)c1)CCCC2 169752759 RNXAFCKGMIBYOG-UHFFFAOYSA-N 323.352 2.317 30 50 DEEA CCC[C@]1(C(=O)O)CCN(c2cc(C)c(C#N)c(C)n2)C[C@@H]1O 2356138691 FNBMDZFCQUDCEI-YOEHRIQHSA-N 317.389 2.012 30 50 DEEA CC(O)=Nc1ccn([C@@H]2CCN(C[C@@H](O)c3ccccc3)C2)n1 328626160 LKVRMAGNXILXNT-HZPDHXFCSA-N 314.389 2.471 30 50 DEEA C=CCc1cc(CN2C[C@@H]3COCC[C@]3(CO)C2)ccc1OC 1772708561 DZEKBZQLQWNCHI-IEBWSBKVSA-N 317.429 2.255 30 50 DEEA COc1cc(B2OC(C)(C)C(C)(C)O2)ccc1-n1cnc(C)c1 204341808 JVWCTOSCSRAAAH-UHFFFAOYSA-N 314.194 2.489 30 50 DEEA COc1cc(/C=C/C(=O)c2ccnn2C)cc(OC)c1OC 6925468 DPTUBNLERGOHAK-AATRIKPKSA-N 302.330 2.342 30 50 DEEA CCc1nc(C/N=C(/O)c2c[nH]nc2[C@@H]2CCOC2)cs1 328626344 LPILKZILVJYPMS-SECBINFHSA-N 306.391 2.437 30 50 DEEA CN1CCN(C[C@H]2CCCN(Cc3ccc(C#N)cc3)C2)CC1 216374172 YDTJYBBGXFBDFI-LJQANCHMSA-N 312.461 2.018 30 50 DEEA CO[C@@H]1CCC[C@H]1[C@@H]1COCCN1C(=O)c1ccc(C#N)cc1 287065866 WBKBRKHUEUOIDB-YESZJQIVSA-N 314.385 2.214 30 50 DEEA C=CCN1C[C@H](c2ncnn2-c2ccc(F)c(F)c2)CC1=O 820478073 OUUJZMIPNSTEIH-SNVBAGLBSA-N 304.300 2.047 30 50 DEEA CC1(C)OB(c2cnn(Cc3ccc(F)cc3)c2)OC1(C)C 204122478 OJRFKEOSFMRION-UHFFFAOYSA-N 302.158 2.370 30 50 DEEA C#CCCCN1C(=O)N[C@@H](c2cccc(Br)c2)C1=O 585122922 IWYZTFDCSBINIS-LBPRGKRZSA-N 321.174 2.455 30 50 DEEA C=CCNc1ncnc2sc(C(=O)NC(C)(C)CO)c(C)c12 14960480 AUWIATVPIJOANB-UHFFFAOYSA-N 320.418 2.098 30 50 DEEA Cc1ccc(S(=O)(=O)N/N=C\c2ccccc2O)cc1C 17031050 SQHPVXUIUSIASD-YBEGLDIGSA-N 304.371 2.321 30 50 DEEA Cc1cc(C#N)nc(N[C@H]2CCO[C@@H]2c2cnn(CC3CC3)c2)n1 888078988 SGGIIWPURMVBPA-JKSUJKDBSA-N 324.388 2.205 30 50 DEEA CCN(C[C@@H](C)C#N)C(=O)[C@H]1CCCN(C(=O)NCC(C)C)C1 131619509 GPTVXZLATFXHLV-GJZGRUSLSA-N 322.453 2.072 30 50 DEEA N#Cc1ccc(NC(=O)N2[C@H](C(N)=O)C[C@@H]3CCCC[C@@H]32)cc1 229317733 BRGRXDFHVPHJAP-QEJZJMRPSA-N 312.373 2.209 30 50 DEEA CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)[C@@H](C#N)C1 35287452 KSXCMLBJAMFZEZ-NSHDSACASA-N 311.382 2.366 30 50 DEEA C[C@H](C/N=C(/O)N[C@@H]1CC[C@@H]2CCC[C@@H]2C1)N1CCOCC1 329803907 JYYFIEGCQMDXNW-QKPAOTATSA-N 309.454 2.180 30 50 DEEA Cc1c([C@H]2OCC[C@@H]2/N=C(/O)NC(C2CC2)C2CC2)cnn1C 328616002 BICBHWDTGCWLRX-GOEBONIOSA-N 318.421 2.251 30 50 DEEA CCc1nnc(N2C[C@@H](COC)OC(C)(C)C2)c(C#N)c1CC 285085148 PWRMZCMBAGYOPV-LBPRGKRZSA-N 318.421 2.103 30 50 DEEA CN(Cc1ncccn1)[C@@H]1CCN(c2ccc(F)cc2C#N)C1 278855505 XUWKTWAKSMYLST-OAHLLOKOSA-N 311.364 2.198 30 50 DEEA Cc1ccc(N2CC[C@@H](OCCN3CCCCC3)C2)nc1C#N 195576770 VESJYSNCXNSHAY-MRXNPFEDSA-N 314.433 2.343 30 50 DEEA N#Cc1ccc(N[C@H]2C[C@@H](Cn3cc(Cl)cn3)C[C@@H]2O)cn1 1857531643 HXSYXMPZUGVDMN-ONERCXAPSA-N 317.780 2.055 30 50 DEEA C#CCCC1(CCC(=O)N[C@@H]2CCc3nc(C)ncc3C2)N=N1 952881423 MVSBMASSEFFPIR-CQSZACIVSA-N 311.389 2.114 30 50 DEEA CC(C)(COc1ncc(Cl)cc1Cl)NC(=O)[C@@H]1CO1 1875372575 ISAVTCCVGUQQCT-VIFPVBQESA-N 305.161 2.061 30 50 DEEA COC(=O)c1occc1CN1CCC[C@@]2(CCCCO2)[C@@H]1C#N 240786050 HZVVDEOCMUJFDU-YOEHRIQHSA-N 318.373 2.493 30 50 DEEA C[C@]1(O)CCOC[C@H]1[C@@H]1CCCN1Cc1ccc(C#N)c(F)c1 408043787 LLYNKCXIWRVCQU-SZMVWBNQSA-N 318.392 2.449 30 50 DEEA CCOC(=O)C1=C(C)N/C(=C/c2ccc(OCC)cc2)C1=O 19848498 COAZZWSXOYIXME-GXDHUFHOSA-N 301.342 2.436 30 50 DEEA C=CCCC(=O)N[C@@H]1C[C@H]2CO[C@@H](c3ccccc3)CN2C1 1857707795 KQROAHJVCJQUHH-IXDOHACOSA-N 300.402 2.283 30 50 DEEA Cc1cnc(C/N=C(/O)c2cn(C)nc2[C@@H]2CCOC2)s1 328615552 AWULBDRICKVCJP-SNVBAGLBSA-N 306.391 2.194 30 50 DEEA N#C[C@H]1CN(C(=O)c2ccc3ccccc3n2)CCN1C1CC1 370971315 CKMBSVAERCAAFL-HNNXBMFYSA-N 306.369 2.047 30 50 DEEA C[C@@](C#N)(NC(=O)CN1CCc2cc(F)c(F)cc21)C1CC1 603879645 URUWXTPPGHGDLS-INIZCTEOSA-N 305.328 2.136 30 50 DEEA N#Cc1ccc(C(=O)N[C@@H](c2ccccc2)[C@H]2C[C@H](O)C2)cn1 244796050 RRXUSFHBAGCWFT-XIRDDKMYSA-N 307.353 2.195 30 50 DEEA Cc1oc(-c2ccccc2)nc1CC(=O)Nc1[nH]cnc1C#N 1177306212 APQKGILWNPBJKG-UHFFFAOYSA-N 307.313 2.426 30 50 DEEA CCCNC(=O)c1ccc(C)c(B2OC(C)(C)C(C)(C)O2)c1 201191208 DQZQWBCENIJGSH-UHFFFAOYSA-N 303.211 2.434 30 50 DEEA C#CCOC(=O)CCCC(=O)Nc1ccc(C(=O)OCC)cc1 2913565 XGUYQKCYJYHCCR-UHFFFAOYSA-N 317.341 2.149 30 50 DEEA CN(C[C@H]1CCn2ccnc2C1)C(=O)c1sccc1C#N 328627514 MUPGCOADUQOWCB-NSHDSACASA-N 300.387 2.151 30 50 DEEA Cc1nc2c(n1[C@@H]1CCN(c3cnc(C#N)cn3)C1)CCCC2 275507424 XASIEDVEZOSQFK-CQSZACIVSA-N 308.389 2.183 30 50 DEEA CS(=O)(=O)c1ccc(-c2cc(C3CC3)c(C#N)c(N)n2)cc1 71682173 QFKLCRZQRDGMPW-UHFFFAOYSA-N 313.382 2.483 30 50 DEEA CCc1nc(C#N)cc(N2CC(Nc3cccc(C#N)c3)C2)n1 583651801 TWMWCMFETQBTPB-UHFFFAOYSA-N 304.357 2.083 30 50 DEEA CC1(C)CC(ON=C(N)c2ccc(CN3CCOCC3)cc2)C1 871729379 MFBCMVJNRSUQKI-UHFFFAOYSA-N 317.433 2.344 30 50 DEEA CC(C)(C#N)c1ncc(CN2CCCC(C)(C)[C@@H]2C(N)=O)s1 2325797878 ZYPPMBLSAIISCA-LBPRGKRZSA-N 320.462 2.420 30 50 DEEA N#Cc1ccc(F)c(CN2CCC[C@@H]2[C@@H]2COCC[C@@H]2O)c1 225631694 YSUNSHHBTPHYCY-UAGQMJEPSA-N 304.365 2.059 30 50 DEEA CCOC[C@@H]1CCCN1C(=O)c1ccc(C#CC(C)(C)O)cc1 65380840 CPTWLUQOIPRISX-KRWDZBQOSA-N 315.413 2.450 30 50 DEEA Cc1ccc(C#N)c(N2CCC[C@@H](C(=O)N3CCCCO3)C2)n1 364793590 UWRSTKBKTYFWHQ-OAHLLOKOSA-N 314.389 2.032 30 50 DEEA C=CCC1(C(=O)N2CC[C@H](c3nc(C)no3)C2)CCOCC1 333346278 ZHSZCEWYLKVTNB-ZDUSSCGKSA-N 305.378 2.067 30 50 DEEA Cc1ccc(C#N)cc1S(=O)(=O)N1CCO[C@H](C2CCC2)C1 333413307 RNJALEGEKJSKHV-HNNXBMFYSA-N 320.414 2.056 30 50 DEEA CCO[C@@H]1CCCN([C@H]2CCN(c3ccc(C#N)cc3)C2=O)C1 609633490 ASLFUHFRWJKANX-SJORKVTESA-N 313.401 2.164 30 50 DEEA COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/n2cnnc2)o1 275841 JHGNNYRHKLODKN-REZTVBANSA-N 313.273 2.337 30 50 DEEA COc1ccc(OC)c(N/C(N)=N\c2nc(C)cc(C)n2)c1 13124996 FMQLZMBQLMHZLP-UHFFFAOYSA-N 301.350 2.169 30 50 DEEA COCc1nc2n(n1)C[C@H](Nc1c(F)cc(C#N)cc1F)CC2 161365083 DVLZVSHUBZYQQN-SNVBAGLBSA-N 319.315 2.001 30 50 DEEA CC1(C2CCN(S(=O)(=O)c3cc(F)cc(C#N)c3)CC2)N=N1 1775990794 ZNIIAHCRWMJUQE-UHFFFAOYSA-N 322.365 2.280 30 50 DEEA CC[C@H](C)n1c(=N)c(C#N)cc2c(=O)n3cccc(C)c3nc21 92666 DAHGMKXJUHOBPI-NSHDSACASA-N 307.357 2.280 30 50 DEEA CC(=O)N(C[C@@H]1CCCN1C(O)=Nc1cccc(C)n1)C1CC1 328626301 DZYKJNDSUDJMEN-HNNXBMFYSA-N 316.405 2.411 30 50 DEEA N#CCSCC(=O)N[C@@H]1CCO[C@H]1c1ccc(F)c(F)c1 182404995 SLOTXBOCIOZADU-OCCSQVGLSA-N 312.341 2.168 30 50 DEEA COc1cc(N/C(N)=N\c2nc(C)cc(C)n2)cc(OC)c1 13124805 ZRDSBBAVUWTFNV-UHFFFAOYSA-N 301.350 2.169 30 50 DEEA C=CC[C@H](NC(=O)N[C@H](C)c1cnn(CC2CCC2)c1)C(=O)O 1120091750 SCLYPXAWRLFPDM-RISCZKNCSA-N 320.393 2.073 30 50 DEEA N#Cc1ccc(CN2CCOC[C@@H]2[C@@H]2CCC[C@@H]2O)c(F)c1 284648848 NCLVVJFEIMGRIF-UAGQMJEPSA-N 304.365 2.059 30 50 DEEA CN(Cc1ccc2nsnc2c1)C(=O)c1cc(C#N)cn1C 1506398245 XTLUVKXTERWIGY-UHFFFAOYSA-N 311.370 2.174 30 50 DEEA COC(OC)c1c(B2OC(C)(C)C(C)(C)O2)ccnc1Cl 169794091 QYVUCDAMZFZENI-UHFFFAOYSA-N 313.590 2.326 30 50 DEEA C[C@H]1C[C@H](N(C)C(=O)CNc2ccc(C#N)cc2)C[C@@H](C)O1 1875297081 BPFWEBYHENZZKX-YWVIFJGQSA-N 301.390 2.385 30 50 DEEA CC(C)(C)OC(=O)N1C[C@H]2CCN(C(=O)CC#N)CC[C@H]2C1 408517598 NFXDMUNNIDYMFB-BETUJISGSA-N 307.394 2.006 30 50 DEEA C=CCNC(=O)c1cccc(S(=O)(=O)N2CCC(C)CC2)c1 55215694 RKGBKZFSKHXIJC-UHFFFAOYSA-N 322.430 2.023 30 50 DEEA CC1(C)CCC[C@]1(O)C/N=C(/O)C[C@@H]1CCCS(=O)(=O)C1 329475082 BAZLIUFWQHMYKC-WFASDCNBSA-N 317.451 2.099 30 50 DEEA N#Cc1ccc(CNC[C@@H]2C[C@H](F)CN2Cc2nccs2)o1 328652356 WJTJZWJDWSABJP-RYUDHWBXSA-N 320.393 2.310 30 50 DEEA COCc1nccc([C@@H]2CCCN(c3ccncc3C#N)C2)n1 375402709 KRTYVWGREVNINB-CYBMUJFWSA-N 309.373 2.274 30 50 DEEA CC(=O)Nc1c[nH]nc1[C@H]1CCCN(c2cccc(C#N)n2)C1 370639257 DXLDYWYJPHRHMS-LBPRGKRZSA-N 310.361 2.019 30 50 DEEA O/C(=N/CC[C@@H]1CCOC1)N1CCC[C@](O)(C(F)(F)F)CC1 329534756 KZWCSXXHJYBOFM-DGCLKSJQSA-N 324.343 2.106 30 50 DEEA N#Cc1ccc(CN2CCc3ccccc3[C@@H]2C(N)=O)cc1F 372814259 YRLXVYNIDJPHSG-QGZVFWFLSA-N 309.344 2.282 30 50 DEEA C=CC[C@@]1(CO)CCCN(C(=O)COCc2ccccc2)C1 91270559 GTXKZOBIMKJXRB-GOSISDBHSA-N 303.402 2.380 30 50 DEEA N#Cc1ccccc1N1CCN(CCn2cc(Cl)cn2)CC1 244882584 XUMPYMDJWPFZJD-UHFFFAOYSA-N 315.808 2.230 30 50 DEEA CN(CC1(N(C)C)CCC1)C(=O)NCc1ccc(C#N)cc1F 187152556 ILQRAMPYLPGCMB-UHFFFAOYSA-N 318.396 2.323 30 50 DEEA CC[C@H](C#N)C(=O)N[C@@H](CC(C)C)C(=O)Nc1nccs1 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50 DEEA C#CCCC1(CCC(=O)NCc2ncccc2-n2cccn2)N=N1 2325891760 GEFLLCBNCZJSRU-UHFFFAOYSA-N 322.372 2.239 30 50 DEEA Cc1ccc(S(=O)(=O)N(CCC#N)c2ccccc2)cn1 225698853 YXGVLKRQHYVZML-UHFFFAOYSA-N 301.371 2.499 30 50 DEEA C=CCN1CCN(C(=O)[C@H](C)Oc2ccc(F)cc2F)CC1 20311773 JKXNEDCMODKRFR-LBPRGKRZSA-N 310.344 2.062 30 50 DEEA Cc1ccc(F)cc1Cn1ccc2nc(O)c(C#N)cc2c1=O 67773294 VOCYUTMJMWHRGM-UHFFFAOYSA-N 309.300 2.470 30 50 DEEA N#Cc1cccc([C@H]2CN(c3ncnc(N)c3Cl)CCO2)c1 372970582 VJPUKAJXOLKSDA-GFCCVEGCSA-N 315.764 2.162 30 50 DEEA N#C[C@@H]1CSCCN1C(=O)c1cc(F)c(F)c(F)c1F 271712708 JXWASLHWXCILQN-ZCFIWIBFSA-N 304.268 2.324 30 50 DEEA CC[C@H](CC#N)N[C@H](C)[C@@H]1CN(C(=O)OC(C)(C)C)CCO1 585117455 DQRVFWXFMVUIKE-MCIONIFRSA-N 311.426 2.293 30 50 DEEA Cc1noc([C@H]2CN(c3ncc(C#N)cc3Cl)C[C@@H](C)O2)n1 599153666 HSTCXXGCTQHYPX-PRHODGIISA-N 319.752 2.265 30 50 DEEA Cc1c(CNCCCCN2C[C@H](C)O[C@H](C)C2)cc(C#N)n1C 126819884 GLCBAAOAXUHOSM-GASCZTMLSA-N 318.465 2.184 30 50 DEEA N#Cc1nc(N2CCC[C@@H]2c2ccc(N)nn2)ccc1Cl 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2.482 30 50 DEEA COC(=O)[C@]1(C)CCN(C(=O)Nc2cc(C#N)ccc2F)C1 824115808 CNQDUCYBVDJGKK-OAHLLOKOSA-N 305.309 2.114 30 50 DEEA C=CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCCCC 2573545 OTDVNLTYMMNEQM-UHFFFAOYSA-N 322.434 2.282 30 50 DEEA Cc1ccc(S(=O)(=O)O[C@H]2CCCC[C@H]2O[N+](=O)[O-])cc1 3086350 JCTMIUYRHYCHTH-OLZOCXBDSA-N 315.347 2.220 30 50 DEEA C=CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(OC)cc1 4187131 JGPFJTIFNVWCCG-CQSZACIVSA-N 318.398 2.217 30 50 DEEA N#Cc1cccnc1N1CC[C@@H](c2ccc3c(c2)OCO3)[C@H](O)C1 67850413 NRPXHLRRVSQHKS-LSDHHAIUSA-N 323.352 2.037 30 50 DEEA C=CCN(Cc1ccccc1OC)C(=O)[C@@H](NC(C)=O)C(C)C 55340866 AXEVEKIZVWCJLE-KRWDZBQOSA-N 318.417 2.371 30 50 DEEA CN(C(=O)OC(C)(C)C)[C@H]1CC[C@@H](OS(C)(=O)=O)CC1 115497536 VFMAFTPQWVNDMU-XYPYZODXSA-N 307.412 2.141 30 50 DEEA O/C(=N/CC[C@@H]1CCCCO1)N1CCC(O)(C(F)(F)F)CC1 329357054 WLUWHMKOLYWYCM-NSHDSACASA-N 324.343 2.249 30 50 DEEA C[C@@H]1CCC[C@@H]1C1=NC(=C2C=CC(=NS(C)(=O)=O)C=C2)NO1 328599663 STIHWUWYXHZICU-MFKMUULPSA-N 321.402 2.094 30 50 DEEA C=C[C@@H]1OCC[C@H]1C(=O)N1C[C@H](C)C(=O)Nc2ccccc21 333909848 WRAZTUDAKXNMTI-ZOWXZIJZSA-N 300.358 2.199 30 50 DEEA CN1CCN(C(=O)c2ccnc(-c3ccc(C#N)cc3)c2)CC1 97294928 HEIISNPAGKVCIM-UHFFFAOYSA-N 306.369 2.008 30 50 DEEA Cc1cccc(N2CCN(C(=O)c3c[nH]c(C#N)c3)CC2)c1C 181146030 JQVSKUUGLZHPLX-UHFFFAOYSA-N 308.385 2.466 30 50 DEEA N#Cc1ccc(CNC(=O)c2cc(-n3cccc3)ccn2)nc1 805201715 PYXXCJVNHXHAEB-UHFFFAOYSA-N 303.325 2.069 30 50 DEEA N#Cc1cc2c(nc1OCC(=O)[C@@H]1CCOC1)CCCCC2 874434683 ZYXBIGPBTARAIC-CYBMUJFWSA-N 300.358 2.207 30 50 DEEA C=C(Br)CNC(=O)[C@H]1CCN1C(=O)OC(C)(C)C 495576898 AADNKWIHJUSJLY-SECBINFHSA-N 319.199 2.021 30 50 DEEA COc1ncc(-c2c(C#N)c(N)nc3c2CCc2occc2-3)cn1 71755164 PZAJCVXEESSZHH-UHFFFAOYSA-N 319.324 2.360 30 50 DEEA N#Cc1ncccc1N[C@@H]1CCCN(c2ccccc2C(N)=O)C1 367966833 RMOPVIGGNYTLNJ-CYBMUJFWSA-N 321.384 2.133 30 50 DEEA CCCCN/C(N)=C(/C(=O)OCC)C(=O)c1ccc(OC)cc1 100964529 JHOJYLPTFNNCRJ-JQIJEIRASA-N 320.389 2.001 30 50 DEEA CCN(Cc1cc(C#N)ccc1Br)[C@@H]1CCNC1=O 282294485 JFLVLIBXBLDLKY-CYBMUJFWSA-N 322.206 2.031 30 50 DEEA O=C(NO)c1ccc2[nH]c(=O)c(CCCc3ccccc3)nc2c1 45245682 ZOFZKGFBKISZRI-UHFFFAOYSA-N 323.352 2.217 30 50 DEEA in-vitro COC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c2cccnc12 253533774 UMWQESYBUOYDQT-UHFFFAOYSA-N 313.162 2.321 30 50 DEEA N#Cc1cccnc1N1CCC(NC(=O)C[C@H]2C=CCC2)CC1 299773409 AKPBQNLFSKUOJZ-AWEZNQCLSA-N 310.401 2.395 30 50 DEEA CC(C)NC(=O)CN(C)c1ccc(C#N)cc1Br 121949278 BAFQNYYTOGOKEE-UHFFFAOYSA-N 310.195 2.282 30 50 DEEA C#CCCC1(CCNC(=O)[C@H]2CCCN2c2nccs2)N=N1 2325887265 ZTXRKQDFALWPME-GFCCVEGCSA-N 317.418 2.194 30 50 DEEA C=CCNC(=O)[C@@H]1CC=CC[C@@H]1C(=O)NCCc1ccccc1 2894559 WZLISVKYLHLYFT-SJORKVTESA-N 312.413 2.230 30 50 DEEA Cn1cc([C@@H]2N=C(O)CC[C@H]2NCc2cc(C#N)cs2)cn1 328624200 CGIJLKCAKVBKDD-HIFRSBDPSA-N 315.402 2.303 30 50 DEEA CC[C@@]12OC(=N)[C@@](C#N)([C@@H]1C)C(C#N)(C#N)[C@H](c1ccccn1)O2 229798756 IPNKUMLEOVIXCR-XYZKALLWSA-N 321.340 2.446 30 50 DEEA CC(C)(C)NC(=O)Cc1cccc(B2OC(C)(C)C(C)(C)O2)c1 384298637 HTTVHMLFGVBRSK-UHFFFAOYSA-N 317.238 2.443 30 50 DEEA CCC#CCN1CCCN(C(=O)c2sc(C)nc2C)CC1 1772707502 OLSRJAJIIDQSIW-UHFFFAOYSA-N 305.447 2.321 30 50 DEEA CC(C)[C@H]1C[C@@H](O)CC2(CCN(c3cc(C#N)ccn3)CC2)O1 1857672422 CLHMZECZXOATJH-HZPDHXFCSA-N 315.417 2.488 30 50 DEEA Cc1nc(O)c2c(n1)[C@@]1(CCCN(c3cc(C#N)ccn3)C1)CC2 1857711375 WDTJICPWWRYDBJ-SFHVURJKSA-N 321.384 2.242 30 50 DEEA CO[C@@H]1C[C@H](c2nnc(C)o2)N(Cc2cc(F)ccc2C#N)C1 779896476 PCBGIBBCUXUJIN-HUUCEWRRSA-N 316.336 2.351 30 50 DEEA O=S1(=O)CCC(/C(O)=N/CCc2ccc3[nH]ccc3c2)CC1 328709178 MLRGIADUZVWJJK-UHFFFAOYSA-N 320.414 2.492 30 50 DEEA COC[C@@H]1CN(c2cc(C#N)ccc2C(F)(F)F)CCO1 178812847 HEXCQTQFWYTRMM-NSHDSACASA-N 300.280 2.429 30 50 DEEA CSCC[C@H](C)NS(=O)(=O)c1cccc(C#N)c1F 1616034635 QSWMZAGDEACGCB-VIFPVBQESA-N 302.396 2.117 30 50 DEEA C=C(C)CN1CCN(Cc2cc(C(=O)O)ccc2OC)CC1 1529152754 WGFZZYLQIOLNFO-UHFFFAOYSA-N 304.390 2.087 30 50 DEEA CN(C)CCNc1oc(COc2ccc(F)cc2)nc1C#N 108784 RDENALXIAPWZFP-UHFFFAOYSA-N 304.325 2.238 30 50 DEEA CCN(CCN1CCCCCC1)C(=O)c1ccc(C#N)nc1 55166568 KLYSBMIQTNUDTD-UHFFFAOYSA-N 300.406 2.291 30 50 DEEA C=CCOc1cccc(CN(CC)C(=O)[C@H](C)NC(C)=O)c1 55270383 MCFBOYAFVOGVFS-ZDUSSCGKSA-N 304.390 2.125 30 50 DEEA CC(C)(O)C#Cc1cccc(C(=O)NCCc2ccccn2)c1 65381887 UBNQHABHVILPQM-UHFFFAOYSA-N 308.381 2.177 30 50 DEEA N#Cc1ccc(F)cc1CN1CCOC[C@@H]1[C@@H]1CCC[C@H]1O 284877769 RTFPRDDFTOAZGL-GVDBMIGSSA-N 304.365 2.059 30 50 DEEA C[C@@H](c1ccc([S@@](C)=O)cc1)N(C)C(=O)c1ccc(C#N)[nH]1 160043330 VMWJAQZDFMAJRI-SAHAZLINSA-N 315.398 2.457 30 50 DEEA OCC#Cc1csc(CN2CCC(c3cc[nH]n3)CC2)c1 828644622 NQVACWWMZBQQCP-UHFFFAOYSA-N 301.415 2.195 30 50 DEEA COc1cc(/C=N/NC(N)=S)ccc1OCc1ccccc1 4372710 BVAOYENDEHNMTB-VCHYOVAHSA-N 315.398 2.441 30 50 DEEA CCn1cc([C@H]2OCCC[C@@H]2/N=C(/O)c2cn(C)nc2C)cn1 328626973 MHWRZVHRXMSNCA-LSDHHAIUSA-N 317.393 2.170 30 50 DEEA CCC(=O)N1CC[C@H](/N=C(/O)Nc2c(C)cc(C)nc2C)C1 331241759 QHRFCMQBZYZDNK-ZDUSSCGKSA-N 304.394 2.344 30 50 DEEA CC(C)(C(=O)NS(=O)(=O)Cc1cc(C#N)ccc1F)C1CC1 851191580 HRVZNZWRIIIDRB-UHFFFAOYSA-N 324.377 2.080 30 50 DEEA C#CCCC1(CCC(=O)N2CCC[C@@H](c3nnco3)C2)N=N1 952879746 ANJOGZYCJRSQIG-GFCCVEGCSA-N 301.350 2.131 30 50 DEEA C#CCCC1(CCNC(=O)[C@@H]2Cc3cccc(OC)c3O2)N=N1 2325893550 DMRGTRXLMASUQG-AWEZNQCLSA-N 313.357 2.081 30 50 DEEA C=CCN1C(=O)C2(OCCO2)c2cc(Br)ccc21 8047114 ZXIGCWWMZCADAV-UHFFFAOYSA-N 310.147 2.181 30 50 DEEA C[C@@H](Oc1cccc(Cl)c1)C(=O)O/N=C(\N)c1ccccn1 8576402 OVRUMFQJCWGQSH-SNVBAGLBSA-N 319.748 2.366 30 50 DEEA C=CCN1C[C@@H](c2nc(-c3c(C)nn(CC)c3C)c[nH]2)CC1=O 20537775 ZHZIMFFRRKBROF-ZDUSSCGKSA-N 313.405 2.412 30 50 DEEA CC(O)=Nc1ccn([C@H]2CCN(C(=O)C[C@H]3CCCCO3)C2)n1 328612219 OAMIHRUPGKOLDK-UONOGXRCSA-N 320.393 2.224 30 50 DEEA CC(O)=Nc1ccn([C@@H]2CCN(C(=O)[C@@H]3CCCS3)C2)n1 328608940 BTAPGTIWMAVDIR-NEPJUHHUSA-N 308.407 2.160 30 50 DEEA CC1(C)CCCN(C(=O)c2ccc(N)c([N+](=O)[O-])c2)[C@@H]1C#N 277520996 LTAUPURZOJOLNU-CYBMUJFWSA-N 302.334 2.331 30 50 DEEA C=C1CCN(C(=O)c2ccc(OCC(=O)O)c(OCC)c2)CC1 263231352 BRGMQVWWUCKHJZ-UHFFFAOYSA-N 319.357 2.341 30 50 DEEA C=C1CN(C(=O)NCc2ccccc2OCCN(CC)CC)C1 1210944611 XVKXOXASOVVOJO-UHFFFAOYSA-N 317.433 2.489 30 50 DEEA C=CC[C@@H](NC(=O)C1CCN(C(=O)C=C)CC1)c1ccncc1 1875369405 MIPZOFNBCKSASI-MRXNPFEDSA-N 313.401 2.240 30 50 DEEA N#Cc1nc(N2CCC[C@H]2c2ccc(N)nn2)ccc1Cl 886085506 IPLQSTCLAPHZCP-LBPRGKRZSA-N 300.753 2.320 30 50 DEEA C=CCC1(CC=C)CCCN1C(=O)C1=C(C)NC(=O)N[C@@H]1C 67981631 JCSZEZZHNIZPAG-GFCCVEGCSA-N 303.406 2.475 30 50 DEEA C=CCS(=O)(=O)NCC1CCN(Cc2ccccc2C)CC1 67975376 CVOTUYZFEVIMCM-UHFFFAOYSA-N 322.474 2.312 30 50 DEEA COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cccc(F)c1 62224 HEHCCPXEJSZVSO-CYBMUJFWSA-N 317.316 2.290 30 50 DEEA N#Cc1cccnc1N1CC[C@H](Cc2cccc(C(N)=O)c2)C1 72161435 IRBUCKFZLIOWNB-CQSZACIVSA-N 306.369 2.121 30 50 DEEA CC#CC(=O)N[C@@H](CC(=O)OC(C)C)c1ccccc1[N+](=O)[O-] 241719934 QQVVRVRDTLISIW-ZDUSSCGKSA-N 318.329 2.117 30 50 DEEA N#Cc1ccc(-c2nc([C@@H]3CCOC3)nn2-c2cccnc2)cn1 97805667 DTWUXQMXTCERAC-CYBMUJFWSA-N 318.340 2.100 30 50 DEEA COc1ccc(CN2C(=O)N[C@H](c3ccccc3)C2=O)cc1C#N 170068499 YTTIVAATMVHSQI-MRXNPFEDSA-N 321.336 2.360 30 50 DEEA C[C@H]1CN(c2nc(C(F)(F)F)ccc2C#N)C[C@@H](C)[S@@]1=O 1875262293 RJEVSEVUFPLBTE-DOJKMWFOSA-N 317.336 2.318 30 50 DEEA CC/N=C(\NCC)S[C@H]1CC(=O)N(c2ccccc2)C1=O 95532305 DKBZJNNWRKMSPV-LBPRGKRZSA-N 305.403 2.037 30 50 DEEA C=CCOn1c(=O)c(-c2ccc(C)cc2)[n+]([O-])c2ccccc21 1783233 BQOPFFXRXZAVDL-UHFFFAOYSA-N 308.337 2.225 30 50 DEEA C=CCn1cc(CN(C)C[C@@H]2CC(=O)N(C(C)(C)C)C2)c(C)n1 55182465 QYTHTXFCYNVWFM-HNNXBMFYSA-N 318.465 2.456 30 50 DEEA COc1nc2ccn(CCc3ccc(O)cc3)c(=O)c2cc1C#N 67883535 OPJLNOSFASNGNO-UHFFFAOYSA-N 321.336 2.225 30 50 DEEA CC[C@H]1CCc2c(sc(NC(=O)COCC(=O)O)c2C#N)C1 17056041 QERJCAMVYMMSDH-VIFPVBQESA-N 322.386 2.174 30 50 DEEA CCOc1ccccc1/C=N/NS(=O)(=O)c1ccccc1 3526593 DJUNJXGNYIISCZ-FOWTUZBSSA-N 304.371 2.398 30 50 DEEA CC(O)=Nc1ccn([C@@H]2CCN(C(=O)c3ccc(C)o3)C2)n1 328613619 SUTZARKNBRIIPU-GFCCVEGCSA-N 302.334 2.480 30 50 DEEA COC[C@@H]1CN(CCOc2cccc(C#N)c2)CC(C)(C)O1 343339623 MZRVOXIGRAHUIN-INIZCTEOSA-N 304.390 2.063 30 50 DEEA C#CCCC1(CCNC(=O)[C@H]2CCN[C@@H]2c2ccccc2)N=N1 2325900892 MYNIXNNVFZTQIQ-JKSUJKDBSA-N 310.401 2.419 30 50 DEEA Cc1cc(=NC[C@@H]2CCN(C)[C@H]2c2cccnc2)c(C#N)c(C)[nH]1 328615585 AXOGAVPUKSUDSV-LPHOPBHVSA-N 321.428 2.492 30 50 DEEA N#Cc1ccc(NC(=O)N2[C@H](C(N)=O)C[C@H]3CCCC[C@H]32)cc1 239667680 BRGRXDFHVPHJAP-YUELXQCFSA-N 312.373 2.209 30 50 DEEA CC(C)c1nc([C@H]2CN(c3nccnc3C#N)C[C@@H]2C2CC2)n[nH]1 685940469 BKTHCFZZBPXTKS-OLZOCXBDSA-N 323.404 2.220 30 50 DEEA Cc1c([C@H]2OCC[C@@H]2N/C(O)=N/CC2(C3CC3)CC2)cnn1C 328645984 ZXFHLVHBWJDNSL-LSDHHAIUSA-N 318.421 2.252 30 50 DEEA Cn1cccc1[C@@H]1COCCN1C(=O)CCc1ccc(C#N)cc1 163851365 QJJJXMREBCIYEV-SFHVURJKSA-N 323.396 2.429 30 50 DEEA C#CCCC1(CCC(=O)N2[C@H](CO)C[C@@H]3CCCC[C@@H]32)N=N1 2325886304 HJOMESYRXCXHTM-KKUMJFAQSA-N 303.406 2.494 30 50 DEEA C#CCCC1(CCC(=O)Nc2nc(CC(=O)O)c(C)s2)N=N1 2325901130 VCIARFDCWUMBFJ-UHFFFAOYSA-N 320.374 2.373 30 50 DEEA CCOCC/N=C(/O)CN1CCC[C@H]1c1nc2c([nH]1)CCCC2 328632259 LGHFGJYVKSFENH-HNNXBMFYSA-N 320.437 2.418 30 50 DEEA COc1cccc([C@@H]2CCCN2C(=O)Cn2ccnc2C#N)c1 364053324 DOELRKUSDRAWQC-HNNXBMFYSA-N 310.357 2.127 30 50 DEEA N#[N+]N=C1C=CC(=S=S=C2C=CC(=NN=N)C=C2)C=C1 334160110 AUQQKEQXGVRLJL-UHFFFAOYSA-N 301.380 2.259 30 50 DEEA in-vitro N#C[C@@]1(F)CCN(C(=O)C2(c3ccc(F)cc3)CCOCC2)C1 615589958 LVRVSPOTCSABHL-INIZCTEOSA-N 320.339 2.338 30 50 DEEA CC(=O)c1cc(NS(=O)(=O)c2ccoc2C#N)ccc1C 2325827160 XTTNUBHDIMLNMU-UHFFFAOYSA-N 304.327 2.463 30 50 DEEA Cc1cc(C)nc(-n2ncc(C#N)c2NC(=O)c2ccccc2)n1 4975158 SHQTWPZALPKXTH-UHFFFAOYSA-N 318.340 2.403 30 50 DEEA Cc1c([C@H]2C[C@H](C(F)(F)F)n3ncc(C#N)c3N2)cnn1C 20616690 UEPXIWMXZRQHKL-GHMZBOCLSA-N 310.283 2.457 30 50 DEEA Cc1cc(C)nc(/N=C(/N)Nc2cc([N+](=O)[O-])ccc2C)n1 13154437 ZLDSIMSEWWSWNV-UHFFFAOYSA-N 300.322 2.368 30 50 DEEA CC1(C)COB(c2cccc(C(=O)NC3CCCC3)c2)OC1 169794526 MHKAPNIFTSTPDU-UHFFFAOYSA-N 301.195 2.127 30 50 DEEA N#Cc1cnn2c(=O)nc(SCC3(F)CC4(CCC4)C3)[nH]c12 2325803116 RDENSYCOCIQBEO-UHFFFAOYSA-N 319.365 2.054 30 50 DEEA C=CCNC(=O)[C@H]1CC(c2cccc(Br)c2)=NO1 4504874 GGFXHVFOPUNABG-GFCCVEGCSA-N 309.163 2.244 30 50 DEEA Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1N1CCCC1=O 170005090 HKENJTCUAVDDMG-UHFFFAOYSA-N 301.195 2.421 30 50 DEEA CCN(CC(=O)O)C1CC(/N=C(/O)[C@@H]2COc3ccccc32)C1 328627054 FTKPGDBLVKKYJF-ORHYLEIMSA-N 318.373 2.057 30 50 DEEA CC(C)N1C(=O)N[C@@H]2CN(Cc3ccc(F)cc3C#N)CC[C@@H]21 299744339 OGTAUJDUTATETC-CVEARBPZSA-N 316.380 2.074 30 50 DEEA CCCc1nnc(NS(=O)(=O)c2cccc(C)c2C#N)o1 585129200 BFIFATXFUDBRAJ-UHFFFAOYSA-N 306.347 2.003 30 50 DEEA CN(CCOc1ccccc1C#N)C[C@@H]1CCc2nccn2C1 328621105 AFZKINYMYQVVPY-HNNXBMFYSA-N 310.401 2.328 30 50 DEEA N#Cc1cnc(N[C@@H]2CCCN(c3ccccc3F)C2=O)cn1 128638180 RQTZAWOZJRQYNJ-CYBMUJFWSA-N 311.320 2.095 30 50 DEEA O=[S@@+]1(O)CC[C@H](NC(=S)Nc2ccc(Cl)cc2)C1 334158952 JGWLYAUOJNYCHF-JTQLQIEISA-P 305.832 2.371 30 50 DEEA C=CCOc1ccccc1C(=O)NC1CCC(C(=O)NC)CC1 299286667 APHKBVKMTKWSEP-UHFFFAOYSA-N 316.401 2.286 30 50 DEEA C=CCN1CCC(NC(=O)NC[C@@](C)(O)C2CCCCC2)CC1 188692422 DMDBGUKPOVWCGN-GOSISDBHSA-N 323.481 2.267 30 50 DEEA COc1ccc(C2CCN(c3ccc(C#N)c(N)n3)CC2)nc1 594585442 BHEMYEBJWHQHRP-UHFFFAOYSA-N 309.373 2.323 30 50 DEEA C#CCCC1(CCC(=O)N[C@]2(C)CCCC[C@H]2C(=O)O)N=N1 952876301 LLXXYCPKQKTWMV-SWLSCSKDSA-N 305.378 2.492 30 50 DEEA C=CCO[C@H](C)CNC(=O)Nc1cccc(C(=O)NC)c1C 1875252243 NQSAMLPADLTSBV-LLVKDONJSA-N 305.378 2.067 30 50 DEEA Cc1ccc(S(=O)(=O)NN=Cc2cccc([N+](=O)[O-])c2)cc1 13144583 BPIUHQAWACPABD-UHFFFAOYSA-N 319.342 2.216 30 50 DEEA C=CCN(C)C[C@]1(O)CCCN(CCCc2ccccc2)C1=O 67643209 VKWYABVLOKCKCB-LJQANCHMSA-N 316.445 2.091 30 50 DEEA N#Cc1cccc(NCC2(N3CCOCC3)CCCCC2)n1 301271800 KIWSBQAAMNVDHT-UHFFFAOYSA-N 300.406 2.400 30 50 DEEA C[C@]1(O)CCCC[C@H]1[C@H]1CCCN1C(=O)c1cc(C#N)c[nH]1 284587171 PYDOKEFGVAWYDM-LXZKKBNFSA-N 301.390 2.432 30 50 DEEA O=C1C[C@H](c2ccccc2)N(C(=O)C#Cc2ccccc2)CCN1 176050006 HZJDHUHBJBDVEX-GOSISDBHSA-N 318.376 2.128 30 50 DEEA CCOC(=O)Cc1cc(OC)cc(B2OC(C)(C)C(C)(C)O2)c1 228984561 RETHKPXJEHYPGW-UHFFFAOYSA-N 320.194 2.100 30 50 DEEA N#Cc1cccnc1N1CCC(NC(=O)C[C@@H]2C=CCC2)CC1 299773410 AKPBQNLFSKUOJZ-CQSZACIVSA-N 310.401 2.395 30 50 DEEA CCOC(=O)Cc1ccc(F)c(B2OC(C)(C)C(C)(C)O2)c1 169746514 BHCZXEKKIGVXRO-UHFFFAOYSA-N 308.158 2.231 30 50 DEEA in-vitro C=C1C[C@H]1C(=O)Nc1cccc(S(=O)(=O)NCCCC)c1 585121900 FJCZHNVYJSLUTG-CQSZACIVSA-N 308.403 2.280 30 50 DEEA C/N=C1\S[C@H](CC(=O)Nc2ccc(C)cc2C)C(=O)N1C 13471657 CJYUMXMICQEOQV-KXEGMRRWSA-N 305.403 2.192 30 50 DEEA Cc1noc([C@]23CCC[C@H]2CN(c2ncc(C#N)cc2F)C3)n1 888097128 BONYSYFKEZQJCL-LRDDRELGSA-N 313.336 2.342 30 50 DEEA CCOC(=O)[C@H](OS(=O)(=O)c1ccccc1)C(C)(C)C 4576613 XJCHEVIZUXSHHG-LBPRGKRZSA-N 300.376 2.370 30 50 DEEA N#Cc1ccc(C(=O)N2C[C@@H](O)C[C@@H]2c2ccc(F)cc2)nc1 225539710 MXCVTLMNYCXQSC-GOEBONIOSA-N 311.316 2.040 30 50 DEEA C=CCN1CCN(C(=O)[C@@H](C)Oc2ccc(C)c(C)c2)CC1 20394838 HUSATBFIFJUXBC-MRXNPFEDSA-N 302.418 2.401 30 50 DEEA Cc1cc(C#N)c(NCCCN2CCCC[C@@H]2CO)nc1C 670454403 SZOGHGRKDYQQFN-MRXNPFEDSA-N 302.422 2.219 30 50 DEEA N#Cc1cccc(N2CCN(Cc3cc(C4CC4)no3)CC2)n1 595434842 GRAUDOARVYYTHT-UHFFFAOYSA-N 309.373 2.141 30 50 DEEA C#CCCC1(CCC(=O)N2CC[C@H](C(=O)O)[C@H]3CCC[C@H]32)N=N1 1616030922 HNSIXSHRZOIQHG-HZSPNIEDSA-N 317.389 2.444 30 50 DEEA CN(C[C@]1(O)CCN(Cc2ccccc2)C1)c1cc(C#N)ccn1 367333971 WROMIWYJXDWZLD-LJQANCHMSA-N 322.412 2.026 30 50 DEEA C#CCCC1(CCC(=O)NCCc2nccc(C3CC3)n2)N=N1 2325886432 XIYIMINSGNOASG-UHFFFAOYSA-N 311.389 2.368 30 50 DEEA C#CCCC1(CCC(=O)N2[C@H]3CC[C@H]2c2cncnc2C3)N=N1 2325892392 LNECJTTVRROBCH-WFASDCNBSA-N 309.373 2.421 30 50 DEEA C=CCN(CC=C)C(=O)[C@@H]1CC(=O)N(c2cccc(OC)c2)C1 8247257 CHBDBPWDKJNFIR-CQSZACIVSA-N 314.385 2.249 30 50 DEEA C=C(C)COc1ccc(C(=O)NC[C@H](C)n2cncn2)cc1 55254190 GKARJRVYBWMWTL-ZDUSSCGKSA-N 300.362 2.224 30 50 DEEA CC/N=C(\NCC)NCC1CCN(C(=O)c2ccccc2)CC1 127254539 JIJIPGOFGXBBSN-UHFFFAOYSA-N 316.449 2.114 30 50 DEEA C[C@@H](Oc1ccccc1C#N)C(=O)N1CCN2CCCC[C@H]2C1 240551434 GTQSRSGUFFCWDR-ZBFHGGJFSA-N 313.401 2.022 30 50 DEEA NC(=S)C(=NNc1ccc(Cl)cc1)C(=O)N1CCCC1 254744071 NGOQAHDARRJWDN-UHFFFAOYSA-N 310.810 2.016 30 50 DEEA N#Cc1cnc(N[C@H]2C[C@H](Cn3cccn3)C[C@@H]2O)c(Cl)c1 1857530860 ZWKPLPQOZQTTCU-BPNCWPANSA-N 317.780 2.055 30 50 DEEA Cc1cscc1N=C(O)N1CCN(C)[C@@H](c2ncc[nH]2)C1 328627192 MOVQGPMPFDMHMM-GFCCVEGCSA-N 305.407 2.314 30 50 DEEA C=CCC1(S(=O)(=O)NC(=O)c2ncoc2C2CCC2)CC1 1875284324 RHKAHDKZSBBWBR-UHFFFAOYSA-N 310.375 2.110 30 50 DEEA CC/N=C(/NCC)S[C@H]1CC(=O)N(c2ccc(F)cc2)C1=O 100053259 ZBZIFBFGQSIRMA-LBPRGKRZSA-N 323.393 2.176 30 50 DEEA CCOc1cc(NC)c([N+](=O)[O-])cc1B1OC(C)(C)C(C)(C)O1 170003470 PWPYNNMQHTVPDV-UHFFFAOYSA-N 322.170 2.334 30 50 DEEA N#CCN1CCN(c2ncnc3sc4c(c23)CCCC4)CC1 20026983 IQGANSDGKUHHNV-UHFFFAOYSA-N 313.430 2.216 30 50 DEEA CN1CCO[C@H]2CN(c3cc(C#N)ccc3C(F)(F)F)C[C@@H]21 127200024 XCGKGLAZVWNBLB-KBPBESRZSA-N 311.307 2.096 30 50 DEEA Cc1ccccc1C(=O)NCC(=O)N[C@@]1(C#N)CCC[C@@H](C)C1 154963693 LCNQOFLASPTSIS-ACJLOTCBSA-N 313.401 2.314 30 50 DEEA N#Cc1ncccc1N[C@H]1CCCN(c2ccccc2C(N)=O)C1 367966834 RMOPVIGGNYTLNJ-ZDUSSCGKSA-N 321.384 2.133 30 50 DEEA C=CCn1c(SCC[C@@H]2CCOC2)nnc1C1CCNCC1 426490276 VTAWTQPRMCSWTE-ZDUSSCGKSA-N 322.478 2.450 30 50 DEEA CCOC(=O)/C(=N\Nc1cc(Cl)ccc1Cl)NC(C)=O 12336326 KRAVHXJDYZGOFZ-UHFFFAOYSA-N 318.160 2.418 30 50 DEEA Cc1ccc(N=C(O)N[C@H]2CCO[C@@H]2c2cnn(C)c2C)cn1 328635134 UOBGTYAHWOPCLP-LSDHHAIUSA-N 315.377 2.097 30 50 DEEA Cc1nn([C@@H]2CCCCO2)c(C=O)c1B1OC(C)(C)C(C)(C)O1 170007655 PNIQCNQYVOPIFW-ZDUSSCGKSA-N 320.198 2.002 30 50 DEEA Cc1nc(N=C(O)N(C)C[C@H]2CCn3ccnc3C2)oc1C 328630871 QIUIKBZYZRKEDO-LBPRGKRZSA-N 303.366 2.228 30 50 DEEA COCCN(Cc1cncs1)C(=O)c1ccc(F)c(C#N)c1 253416458 CVOMXOKROVYGKT-UHFFFAOYSA-N 319.361 2.443 30 50 DEEA N#CCOc1ccc(/C=C/C(=O)N2CCO[C@H](C3CC3)C2)cc1 364489369 XIGLRLMVICVTNG-HJYWZVSTSA-N 312.369 2.240 30 50 DEEA C=CCc1cc(CN2C[C@@H]3CCOC[C@]3(CO)C2)ccc1OC 1857669317 ATFXFGZMDGELCS-PKOBYXMFSA-N 317.429 2.255 30 50 DEEA N#Cc1cnn(-c2ccc(NC(=O)[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3N)cc2)c1 1875292956 XUJVIOBEWCXJCK-IXKJSCDLSA-N 321.384 2.056 30 50 DEEA CO[C@@H]1C[C@H](c2ncc[nH]2)N(Cc2cc(C#N)ccc2F)C1 888077648 NISXWOFZDBQWPM-UKRRQHHQSA-N 300.337 2.382 30 50 DEEA CCCCCCC[C@H](C)NCc1nc(CS(C)(=O)=O)n[nH]1 1775994341 YNZKRSHXYZRNQD-LBPRGKRZSA-N 316.471 2.188 30 50 DEEA C#CCCC1(CCNC(=O)C[C@H](C)n2ccnc2CC)N=N1 2325891565 OKJHVBHRAAQXHE-ZDUSSCGKSA-N 301.394 2.478 30 50 DEEA C#CCCC1(CCC(=O)N[C@@H]2CCCC[C@]2(C)C(=O)O)N=N1 2325900722 HIDANZMBOMALDF-DOMZBBRYSA-N 305.378 2.492 30 50 DEEA Cc1cscc1C/N=C(/O)N1CCCN(C(=O)C2CC2)CC1 328588777 WHNKKFOEGOYPAU-UHFFFAOYSA-N 321.446 2.415 30 50 DEEA C=C(C)[C@@H]1CC=C(CN2CCc3c(c(C(N)=O)nn3C)C2)CC1 820537601 APICKSXDEPAQGM-CQSZACIVSA-N 314.433 2.180 30 50 DEEA O=C1CSC(N/N=C/c2cc(Cl)cc(Cl)c2O)=N1 5648910 BBFZNAMYBDLSGK-QLKAYGNNSA-N 304.158 2.252 30 50 DEEA CC(C)[C@H]1CN(Cc2ccccc2)C[C@H]1C(=O)N1CC(C#N)C1 1875335365 FNFIZCMIKBWOOY-QZTJIDSGSA-N 311.429 2.373 30 50 DEEA N#Cc1cc(C#N)c(SC[C@@H]2COc3ccccc3O2)nc1N 20533741 IUTQDCRBNOQCFP-LBPRGKRZSA-N 324.365 2.339 30 50 DEEA Cc1cc(C#N)ccc1C(=O)N(C)C[C@H]1CCc2nccn2C1 328618510 DTVDWPARHUARBI-OAHLLOKOSA-N 308.385 2.398 30 50 DEEA CC(O)=Nc1ccn([C@H]2CCN(C(=O)Cc3ccoc3)C2)n1 328612998 QONLRKUTIYYGSD-ZDUSSCGKSA-N 302.334 2.100 30 50 DEEA CCCOc1cc(C)ccc1CNC(=O)N1CCO[C@@H](C#N)C1 152350228 NFNHVAFWHLUERK-HNNXBMFYSA-N 317.389 2.218 30 50 DEEA CCO[C@@H]1C[C@H](O)C12CCN(c1nc(C)ccc1C#N)CC2 161549652 WDEJPEUYDIAHHX-LSDHHAIUSA-N 301.390 2.018 30 50 DEEA N#Cc1ccccc1NC1CCN(c2ncc([N+](=O)[O-])cn2)CC1 583652020 YMHHKEBFEMEUCJ-UHFFFAOYSA-N 324.344 2.337 30 50 DEEA C=CCOc1ccccc1C(=O)NCCN=S1(=O)CCCC1 585131403 VEBROMLELUVSQU-UHFFFAOYSA-N 322.430 2.243 30 50 DEEA Cc1nnc([C@]23CCC[C@H]2CN(c2nnc(C)c(C)c2C#N)C3)o1 912373971 UNOSYCQKIRXESJ-GUYCJALGSA-N 324.388 2.215 30 50 DEEA CO[C@@H]1CCC[C@H](C(=O)N2CC(=O)Nc3ccc(C#N)cc32)C1 332254662 DFHXNKQCSBXSDE-QWHCGFSZSA-N 313.357 2.049 30 50 DEEA N#Cc1ccc(OC[C@H](O)CN2CCC[C@H]2c2ccc[nH]2)cc1 239654199 BMWSQQNNVNNUDT-QAPCUYQASA-N 311.385 2.463 30 50 DEEA N#CCCCS(=O)(=O)Cc1csc(-c2ccccn2)n1 190923877 BVZJTIBOACNDSB-UHFFFAOYSA-N 307.400 2.424 30 50 DEEA C=C(C)CN1C(=O)[C@@](O)(CC(=O)c2ccncc2)c2ccccc21 5352961 YWSGQEGJLRFGMH-LJQANCHMSA-N 322.364 2.465 30 50 DEEA CCN(CC)CCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccccc1 19792709 NICKBKUJRHIHPE-MRXNPFEDSA-N 316.401 2.313 30 50 DEEA C#CCCC1(CCNC(=O)c2cnc(O)c3ncccc23)N=N1 2325887379 LXKHFMBSUMUWEG-UHFFFAOYSA-N 309.329 2.031 30 50 DEEA Cc1cc(C)n(CC(=O)N[C@@H]2CCCC[C@@H]2C)c(=O)c1C#N 4384531 ZDYRGWUWQVBHNV-XHDPSFHLSA-N 301.390 2.032 30 50 DEEA C[C@H]1CN(CCOCCOc2ccccc2C#N)C[C@H](C)O1 20639398 JCQKHYUDESUQGK-GJZGRUSLSA-N 304.390 2.063 30 50 DEEA Cc1cc(=N[C@H]2CC(=O)N(Cc3ccccc3)[C@@H]2C)c(C#N)c[nH]1 425255441 GCLJGHZOPOTYCG-PBHICJAKSA-N 320.396 2.285 30 50 DEEA N#C[C@@H]1N(C(=O)c2ccc(F)cn2)CCC[C@@]12CCCCO2 328695320 CZQNTYWAMJLXCI-HOCLYGCPSA-N 303.337 2.288 30 50 DEEA CN(C)S(=O)(=O)c1cccc(NCc2ccc(C#N)o2)c1 161051937 MMFLLPRTNIMUHZ-UHFFFAOYSA-N 305.359 2.014 30 50 DEEA C=CC[C@@]1(CO)CCCN(Cc2cccc(OCCO)c2)C1 91536497 ATYZCKRMQGMVRA-GOSISDBHSA-N 305.418 2.208 30 50 DEEA C=CCN(Cc1ccccc1C)C(=O)C1CCN(CCO)CC1 1506431525 NQKKXUNWEINOFC-UHFFFAOYSA-N 316.445 2.214 30 50 DEEA N#Cc1cccnc1N1CCN2[C@@H](c3ccccc3)COC[C@H]2C1 1857727987 IQYQXBBJEBRXFG-QZTJIDSGSA-N 320.396 2.215 30 50 DEEA C[C@]1(O)CCOC[C@H]1[C@H]1CCCN1Cc1ccc(F)cc1C#N 408041532 CVLGZLAUFOPZNE-KSZLIROESA-N 318.392 2.449 30 50 DEEA O=C1Nc2ccccc2/C1=N\N1CCN(c2ccccc2)CC1 2844786 JMYSWOYKPKPTLN-UHFFFAOYSA-N 306.369 2.165 30 50 DEEA N#C[C@@H]1CN(C(=O)C2(Cc3ccccc3)CC2)CCN1C1CC1 363319414 IHSMELGVRYAWCF-QGZVFWFLSA-N 309.413 2.208 30 50 DEEA CCc1nnsc1/C(O)=N/[C@H]1CCO[C@@H]1c1cnn(CC)c1 328618561 DWGAQVZDSOSWCU-NWDGAFQWSA-N 321.406 2.152 30 50 DEEA CN(Cc1ncccn1)[C@@H]1CCN(/C(O)=N/[C@H]2C=CCCC2)C1 328629233 IAIKUWVAVWHUCF-LSDHHAIUSA-N 315.421 2.005 30 50 DEEA COC(=O)[C@@H]1CCCC2(CCCCC2)[C@@H]1OS(C)(=O)=O 43198760 YVMVFYORVWQILZ-VXGBXAGGSA-N 304.408 2.255 30 50 DEEA Cc1nc(N2CCN(C3CCOCC3)CC2)c(Cl)cc1C#N 292595294 LYRGZLOSPBQYKU-UHFFFAOYSA-N 320.824 2.216 30 50 DEEA CCOC(=O)c1cnc(/C(C)=C/c2cc(C#N)cs2)[nH]c1=O 193265878 GMOGRSLBOKDLGD-RUDMXATFSA-N 315.354 2.440 30 50 DEEA CCN(CC)CCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccccc1 19792708 NICKBKUJRHIHPE-INIZCTEOSA-N 316.401 2.313 30 50 DEEA N#Cc1ccccc1Sc1ccccc1C(=O)Nc1nnn[nH]1 118685729 NHOSKLWKAZKNRO-UHFFFAOYSA-N 322.353 2.475 30 50 DEEA C#Cc1cccc(NC(=O)C(=O)Nc2cccc([N+](=O)[O-])c2)c1 120647155 RNDKZLFOPJZLFW-UHFFFAOYSA-N 309.281 2.153 30 50 DEEA C=CCCS(=O)(=O)N1CCC[C@@H](c2noc(C3CC3)n2)C1 253431261 QWPRHWIXXWIHMG-GFCCVEGCSA-N 311.407 2.032 30 50 DEEA N#CCN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 20246969 HBJBNURFHMVMRR-UHFFFAOYSA-N 304.703 2.399 30 50 DEEA N#C[C@H]1CCCN(C(=O)NCc2nncn2C2CCCCC2)C1 426541777 YIVKHYKOAVBHBV-CYBMUJFWSA-N 316.409 2.228 30 50 DEEA N#CC1(C(=O)NCc2nc3ccc(Cl)cc3[nH]2)CCOCC1 299779867 HKJLRGGXYJRCBA-UHFFFAOYSA-N 318.764 2.153 30 50 DEEA Cc1ccc(SCC(=O)O/N=C(\N)c2cccnc2)cc1 5047634 NPHZIXKCMYDLNB-UHFFFAOYSA-N 301.371 2.346 30 50 DEEA CC(=O)/C(=N\Nc1ccc([N+](=O)[O-])cc1)C(=O)C(F)(F)F 13408107 HLLXHPVKGBQUOH-CXUHLZMHSA-N 303.196 2.083 30 50 DEEA CSc1n[nH]c(/N=C(\O)CSc2nc(C)cc(C)n2)n1 4999544 YHXXNLGVMLXVJF-UHFFFAOYSA-N 310.408 2.314 30 50 DEEA C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@]12Nc3ccccc3[C@@]1(O)CCO2 252427634 ALNKTVLUDWIWIH-SOXQQHAUSA-N 312.413 2.313 30 50 DEEA biogenic C#CCCC1(CCNC(=O)c2cc3ccncc3c(O)n2)N=N1 2325887349 ISTFKHLOOGSAEU-UHFFFAOYSA-N 309.329 2.031 30 50 DEEA C#CCCC1(CCNC(=O)c2ccc(-c3cn[nH]c3)cn2)N=N1 2325887417 PRAPXLBWHRIIRU-UHFFFAOYSA-N 308.345 2.167 30 50 DEEA CN1C(C(=O)c2ccccc2)=C(O)c2ccccc2S1(=O)=O 20146454 XAUOVEXCNXTYPT-UHFFFAOYSA-N 315.350 2.430 30 50 DEEA C=CCN1CCN(C(=O)COc2ccc(Cl)c(C)c2)CC1 20352441 QLGJBLAIVQQOLR-UHFFFAOYSA-N 308.809 2.357 30 50 DEEA CCN(CC(=O)O)C1CC(/N=C(/O)[C@@H](OC)c2ccccc2)C1 328627013 FQYZGIZWFSMWFR-XUJLQICISA-N 320.389 2.268 30 50 DEEA Cc1ncc(/C(O)=N/[C@H](CC(=N)O)C2CCOCC2)c(C)n1 330708493 NHVITBLBZROTGG-CYBMUJFWSA-N 306.366 2.119 30 50 DEEA N#Cc1ccc(F)cc1CN1CCC[C@@H](CN2CCOCC2)C1 160367316 HOVGSJFOLAPMEA-HNNXBMFYSA-N 317.408 2.242 30 50 DEEA C[C@H](Sc1cc(C#N)ccn1)C(=O)NC(=O)NC(C)(C)C 298607006 PXTHRBDBLABZPH-VIFPVBQESA-N 306.391 2.058 30 50 DEEA N#Cc1ccc(N2CC[C@]3(CNC(=O)C3)C2)c(Br)c1 278606193 AWVGGUPLHLDQAH-AWEZNQCLSA-N 320.190 2.037 30 50 DEEA OC(C#CCN1CCOCC1)(c1ccccc1)c1ccccc1 19300076 PXRFEHZEVKGDBD-UHFFFAOYSA-N 307.393 2.258 30 50 DEEA C#CCCC1(CCC(=O)N2CCC[C@H](n3ccnn3)CC2)N=N1 952879776 HJLPNLDGDHSQIT-AWEZNQCLSA-N 314.393 2.187 30 50 DEEA N#Cc1ccc(N[C@@H]2C[C@H](Cn3cc(Cl)cn3)C[C@H]2O)cn1 1875398879 HXSYXMPZUGVDMN-COLVAYQJSA-N 317.780 2.055 30 50 DEEA C=CCNc1nc([C@]2(C)C[C@]3(C[C@H](C)OC3=O)C(=O)O2)cs1 4141972 IXSBSEMYWIQIBO-LNHVQRHZSA-N 322.386 2.225 30 50 DEEA CC(C)S(=O)(=O)c1ccc(C(=O)N[C@@H]2CCC[C@@H]2C#N)cc1 331084702 CFBWWXRLXWLZKG-UKRRQHHQSA-N 320.414 2.291 30 50 DEEA CNC(=O)CCNC(=O)c1ccccc1-c1ccccc1C#N 338119662 OLENIHDOLWPGFD-UHFFFAOYSA-N 307.353 2.091 30 50 DEEA N#Cc1ccc(F)cc1CN1CCOC[C@@H]1[C@H]1CCC[C@@H]1O 284877775 RTFPRDDFTOAZGL-ZACQAIPSSA-N 304.365 2.059 30 50 DEEA N#Cc1cccc(Cl)c1N1C[C@@H](C(N)=O)[C@H](C(F)(F)F)C1 299741163 DFVPEOVWLUTUIX-RKDXNWHRSA-N 317.698 2.312 30 50 DEEA C=C[C@](C)(CCOC)C(=O)Nc1ccc2c(c1)OCC(=O)N2 188326358 PYXYARFRWCPBNG-MRXNPFEDSA-N 304.346 2.185 30 50 DEEA C=C(C)CN(C)C[C@]1(O)CCCN(Cc2cccc(C)c2)C1=O 12055097 HSMLLRRBRCNCCC-LJQANCHMSA-N 316.445 2.356 30 50 DEEA Cc1cc(=N[C@H]2CC(=O)N(Cc3ccccc3)C2)[nH]c(C)c1C#N 2356156854 UESCLVQPUFKVRV-INIZCTEOSA-N 320.396 2.205 30 50 DEEA CN(C)c1ccc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)cc1 105177276 AYXVOMORPYSBRU-PEWVUKFTSA-N 323.396 2.284 30 50 DEEA Cn1cc([C@]2(C)CN(c3c(F)cc(C#N)cc3F)CCO2)cn1 301628224 BNCUKWCSVCRRHQ-INIZCTEOSA-N 318.327 2.322 30 50 DEEA Cc1cc(O)c(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)c(=O)o1 13125147 VIJRQPQWTZYIJO-AATRIKPKSA-N 301.254 2.458 30 50 DEEA O=C(N[C@@H]1CCCC[C@@H]1O)C(F)(F)C(F)(F)C(F)(F)F 5480379 WCIZYAPQAVSMFT-RITPCOANSA-N 311.197 2.239 30 50 DEEA Cc1noc(C)c1N=C(O)N1CCC[C@@H](CNC(=O)C(C)C)C1 330591410 QTNPEUBWAPXAKI-ZDUSSCGKSA-N 322.409 2.321 30 50 DEEA CCN1C[C@@H](c2ccccc2)NC1=NCCN1C[C@H]2CC[C@H]1C2 1875408250 RODIIGGUPJSMAF-SZMVWBNQSA-N 312.461 2.493 30 50 DEEA Cc1nnc(N/C(O)=N\C[C@@H]2CCCc3sc(C)nc32)s1 328642733 YLKBTQNOCAOEMT-VIFPVBQESA-N 323.447 3.057 30 50 DEEA CC(O)=Nc1ccn([C@H]2CCN(C[C@H](O)c3ccccc3)C2)n1 328626159 LKVRMAGNXILXNT-HOTGVXAUSA-N 314.389 2.471 30 50 DEEA CCN1CCN(/C(O)=N/[C@H](C)C(C)C)C[C@H]1c1nccn1C 328616645 BXVJGFYHBUIGPB-KGLIPLIRSA-N 307.442 2.057 30 50 DEEA C=C(C)CN(CC)C(=O)C(=O)Nc1cc(F)c(OC)cc1F 154681550 XVGXDTJLQIFEGG-UHFFFAOYSA-N 312.316 2.337 30 50 DEEA N#CC1(c2ccc(C(=O)N3CCC[C@H]3Cn3ccnn3)cc2)CC1 299746233 VYDRHKMZZTYPRV-INIZCTEOSA-N 321.384 2.138 30 50 DEEA CN(C(=O)c1ncccc1Br)c1cc(C#N)ccn1 225473609 NTVGAFCBHGYXOL-UHFFFAOYSA-N 317.146 2.387 30 50 DEEA C#C[C@H]1CCCCN1S(=O)(=O)c1cnn(-c2ccccc2)c1 908281214 COOSMSFXNFJVEM-AWEZNQCLSA-N 315.398 2.049 30 50 DEEA CCOc1cc([C@H]2CC(=O)NC3=C2C(=O)CCC3)ccc1O 4488912 DWHJKEIQYPHHBN-LLVKDONJSA-N 301.342 2.402 30 50 DEEA Cc1ccc(C#N)c(N2CCN(C(=O)c3ccsc3)CC2)n1 270926614 HCONDZMOUFGTHK-UHFFFAOYSA-N 312.398 2.286 30 50 DEEA Cc1cc(C)n(-c2nncn2/N=C/c2ccc(N(C)C)cc2)n1 435116 IBMRIZGCQLRTOD-VCHYOVAHSA-N 309.377 2.029 30 50 DEEA CC1(C)O[C@H]2O[C@@H]3[C@H](CC#N)O[C@H](c4ccccc4)O[C@@H]3[C@H]2O1 4530901 AKVJFRRZWDGACU-XBORSJSESA-N 317.341 2.259 30 50 DEEA CCCOCCCn1ccc2nc(OC)c(C#N)cc2c1=O 67713198 BDZAEYHELGTJCY-UHFFFAOYSA-N 301.346 2.093 30 50 DEEA COCCn1ccnc1[C@H]1CCCN(c2cccc(C#N)n2)C1 91462337 JZPZAQIPARDRSR-AWEZNQCLSA-N 311.389 2.180 30 50 DEEA O=C(N[C@H]1CCCC[C@H]1O)C(F)(F)C(F)(F)C(F)(F)F 5480397 WCIZYAPQAVSMFT-NTSWFWBYSA-N 311.197 2.239 30 50 DEEA C=CCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(OC)c(OC)c1 450018 FLOZETAVUYJNSA-HNNXBMFYSA-N 317.341 2.174 30 50 DEEA COC(=O)C1(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1 205561567 XQQDYMOXTLWTIM-UHFFFAOYSA-N 302.179 2.190 30 50 DEEA C=C1C(=O)O[C@@H]2CC(C)=C([C@@H](C)CCCOC(C)=O)[C@H](O)[C@H]12 34161727 QKUFZFLZBUSEHN-CIGJXOAISA-N 308.374 2.145 30 50 DEEA biogenic,in-vitro C=CCC1(NC(C)=O)C[C@@H]2CC[C@H](C1)N2C(=O)[C@@]1(C)CCCO1 1875340075 KGLKRXYKTAEANP-FZBAJKBMSA-N 320.433 2.160 30 50 DEEA Cc1c(C(=O)c2cnc(/N=C/N(C)C)s2)sc2ncnn12 6921845 QPZRGIYEGSSYHF-GIDUJCDVSA-N 320.403 2.008 30 50 DEEA CN(C[C@@H](C#N)CCC#N)C[C@@H]1CCN(C)[C@H]1c1cccnc1 328622012 AWMZIMKMWJBGNN-NJAFHUGGSA-N 311.433 2.450 30 50 DEEA Cc1ccc(CC/N=C(/O)[C@@H]2CCO[C@H]2c2ccnn2C)cn1 328620680 HHUKVSFUBWNJCO-GDBMZVCRSA-N 314.389 2.400 30 50 DEEA CCn1cc(-c2c(C)c(-c3cnn(C)c3)nc(N)c2C#N)cn1 71754421 XGSIZBIGCJUJFD-UHFFFAOYSA-N 307.361 2.128 30 50 DEEA N#C[C@H]1CCC[C@H]1NC(=O)Nc1c[nH]nc1-c1nccs1 333501075 CTJLQBNRNLOFLJ-RKDXNWHRSA-N 302.363 2.347 30 50 DEEA N#Cc1c[nH]c(C(=O)NCC2(N3CCCCC3)CCCC2)c1 670457657 UWPWOFLGBFZZQG-UHFFFAOYSA-N 300.406 2.415 30 50 DEEA COC(=O)c1ccc([C@H](C#N)C(=O)OC(C)(C)C)c([N+](=O)[O-])c1 1565504759 BUFZBJCLYRGLIE-NSHDSACASA-N 320.301 2.330 30 50 DEEA C=CCOc1ccccc1C(=O)N1CC(Cc2cnn(C)c2)C1 585131189 OCGBTIUHTVZPAS-UHFFFAOYSA-N 311.385 2.300 30 50 DEEA C/C(=N\N=C1/NC(=O)CS1)c1ccc(Br)cc1 4471580 OQEHHUAGGCNOKR-VGOFMYFVSA-N 312.192 2.392 30 50 DEEA COc1ccc2c(c1)CC[C@H](C(=O)OCc1ncc(C#N)cn1)C2 884670504 CABZNOWQVYCMCQ-HNNXBMFYSA-N 323.352 2.205 30 50 DEEA N#Cc1cnn2c(=O)nc(SCc3ccsc3Cl)[nH]c12 2325863457 KRMADTMJQGAYNV-UHFFFAOYSA-N 323.790 2.296 30 50 DEEA COc1ccccc1/C=C/c1nc(C#N)c(N2CCN(C)CC2)o1 4858139 ZLHHRWCGYCMDGF-BQYQJAHWSA-N 324.384 2.477 30 50 DEEA CC(O)=Nc1ccn([C@H]2CCN(C(=O)CC[C@@H]3CCCO3)C2)n1 328612936 QDOYJHKEBOSPDM-KBPBESRZSA-N 320.393 2.224 30 50 DEEA COc1ncc(B2OC(C)(C)C(C)(C)O2)cc1Br 206187968 WALDKLDBKMQUTE-UHFFFAOYSA-N 313.988 2.152 30 50 DEEA CC(C)(C(=O)O)c1ccc(NC(=O)C2(C#N)CCOCC2)cc1 124815970 ZFLHLZULYZMEHH-UHFFFAOYSA-N 316.357 2.308 30 50 DEEA CC(=O)N(C[C@H]1CCCN1C(O)=Nc1cnccc1C)C1CC1 328632661 LMRHECUSAVUOJH-OAHLLOKOSA-N 316.405 2.411 30 50 DEEA Cc1cc(C#N)ccc1C(=O)N(C)C[C@@H]1CCc2nccn2C1 328618509 DTVDWPARHUARBI-HNNXBMFYSA-N 308.385 2.398 30 50 DEEA Cc1noc([C@@H]2[C@@H](C)OCCN2Cc2cc(C#N)ccc2F)n1 331941889 RNSGHNPBDLKRCQ-BMIGLBTASA-N 316.336 2.351 30 50 DEEA C=CCn1ncc(CN2CCC3(CC2)CC(=O)N(CC)C3)c1C 72426948 JSYQERNXSRRLPP-UHFFFAOYSA-N 316.449 2.212 30 50 DEEA N#C[C@H]1CN(C(=O)C2(Cc3ccccc3)CC2)CCN1C1CC1 363319413 IHSMELGVRYAWCF-KRWDZBQOSA-N 309.413 2.208 30 50 DEEA CCN1CCN([C@H]2CCN(c3cc(Cl)ccc3C#N)C2)CC1 122978854 PUANUTLHADKFFK-INIZCTEOSA-N 318.852 2.428 30 50 DEEA Cc1cnc(N2CCN(c3ccccc3C#N)CC2)c([N+](=O)[O-])c1 266191127 GCHJVWNOAUGQJX-UHFFFAOYSA-N 323.356 2.497 30 50 DEEA COC(=O)c1ccc2[nH]c(B3OC(C)(C)C(C)(C)O3)cc2c1 169935419 AETVWKXUGGMYGA-UHFFFAOYSA-N 301.151 2.254 30 50 DEEA in-vitro CC(C)(C(=O)O)n1cc(NC(=O)c2cccc(CC#N)c2)cn1 192996709 PGFUOWKGZMLWKT-UHFFFAOYSA-N 312.329 2.021 30 50 DEEA Cc1occc1/C(O)=N/C[C@@H]1C[C@H](F)CN1Cc1cnn(C)c1 328625582 DHGJEFJVBRJGPY-KBPBESRZSA-N 320.368 2.239 30 50 DEEA CC(=O)C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1cccc(F)c1 381163 MELKEBXQNSRHQZ-UKRRQHHQSA-N 319.332 2.289 30 50 DEEA CCn1cnc2cc(C(=O)O)cc(B3OC(C)(C)C(C)(C)O3)c21 170008527 ZOKWJWLPLYTVHE-UHFFFAOYSA-N 316.166 2.054 30 50 DEEA C=CCN(Cc1ccccc1C)C(=O)[C@H](C)N1CCN(C)CC1 55325718 IPNGHEXPHKRPIQ-KRWDZBQOSA-N 315.461 2.146 30 50 DEEA CCOC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cc(F)c1F 170004313 XMCLAQVJZUNUJJ-UHFFFAOYSA-N 312.121 2.441 30 50 DEEA CCOC(=O)Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1F 170006462 IDLKSCIRMPIZOL-UHFFFAOYSA-N 308.158 2.231 30 50 DEEA N#Cc1ccccc1-c1ccc(CN2CC(N3CCOCC3)C2)o1 215766249 SZOYOCCEWCKYEY-UHFFFAOYSA-N 323.396 2.335 30 50 DEEA CCN1CCN(C(O)=Nc2ccc(C)nc2)C[C@H]1c1ncc[nH]1 328615940 BEZWZRSDZOTVJA-AWEZNQCLSA-N 314.393 2.037 30 50 DEEA C=CCn1cc(-c2c(C)c(-c3cnn(C)c3)nc(N)c2C#N)cn1 71763347 WYOIMWJAGRGQBB-UHFFFAOYSA-N 319.372 2.294 30 50 DEEA C=CCn1nc(C(=O)OCC)c2c1CCN(C(=O)C(C)(C)C)C2 19110990 BLWJLOBISCKWPX-UHFFFAOYSA-N 319.405 2.177 30 50 DEEA N#Cc1cc(CN2CCC[C@H](CNC(=O)c3ccoc3)C2)c[nH]1 826756040 FFRRUFBJUPOPAH-CYBMUJFWSA-N 312.373 2.121 30 50 DEEA CC1(C)CCCN(C(=O)c2cccc([N+](=O)[O-])c2O)[C@H]1C#N 277506497 KPSRYNWVKZPPNH-LBPRGKRZSA-N 303.318 2.455 30 50 DEEA C[C@H](CC1CN(C(=O)OC(C)(C)C)C1)N=c1cc[nH]c(C#N)c1 1615613884 DHSJLVJJTFNQPB-GFCCVEGCSA-N 316.405 2.433 30 50 DEEA C=CCC(O)(CC=C)[C@H](C)NC(=O)CC[C@]1(CC)CCC(=O)N1 11966871 RQGCWYHFXFTLJS-WMLDXEAASA-N 322.449 2.213 30 50 DEEA C[C@@]1(O)CCOC2(CCN(C(=O)c3cccc(C#N)c3)CC2)C1 257190201 LJTWWNSDJNJJGO-QGZVFWFLSA-N 314.385 2.094 30 50 DEEA C#CCCC1(CCC(=O)Nc2cnn(C[C@H]3CCCO3)c2)N=N1 952879925 CHDNCZRWEAMYFJ-CQSZACIVSA-N 315.377 2.356 30 50 DEEA Cc1ccnc(NC[C@@H]2CC(=O)N(C)[C@H]2c2ccncc2)c1C#N 886052902 WKUNSFDYWPCIBP-YOEHRIQHSA-N 321.384 2.288 30 50 DEEA C=CCN(Cc1ccccc1OCC)C(=O)[C@H]1COCCO1 55341393 GFNLBBZDCZKIHE-MRXNPFEDSA-N 305.374 2.015 30 50 DEEA CCCNC(=O)Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1 169936150 SMRWWMDPBDQQFN-UHFFFAOYSA-N 303.211 2.055 30 50 DEEA in-vitro C=C(C)C[C@H](C)C(=O)Nc1ccc(F)c(S(N)(=O)=O)c1 585128776 NFNWHONUFCOGLU-VIFPVBQESA-N 300.355 2.014 30 50 DEEA COc1cc(NC(=O)[C@@H](C)OC[C@H]2CCCO2)c(F)cc1C#N 585128136 SXDRDOYMLBRFPK-ZYHUDNBSSA-N 322.336 2.229 30 50 DEEA C[C@@H]1CCC2(CCC2)CN1Cc1cc(O)n2ncc(C#N)c2n1 2325806136 XWPRDJMNRVSSJP-GFCCVEGCSA-N 311.389 2.461 30 50 DEEA N#Cc1ccc(CN2C(=O)CN(C3CCCC3)C2=O)c(F)c1 113007358 NKUPEXZQGNUQQQ-UHFFFAOYSA-N 301.321 2.404 30 50 DEEA Cc1c([C@H]2OCC[C@@H]2N/C(O)=N/[C@@H](C)c2ccco2)cnn1C 328614866 AMZZTGNYARVCDL-VZJVUDMVSA-N 318.377 2.416 30 50 DEEA Cc1ccc(C(=O)N2CCCn3nc(C#N)cc3C2)n1C(F)F 426475471 QKVVJZMHXGEXLR-UHFFFAOYSA-N 319.315 2.306 30 50 DEEA CC[C@@H]1[C@@H](C)CCN1S(=O)(=O)c1cc([N+](=O)[O-])ccc1C#N 585114913 FGMCUOHQZRAKKJ-GXFFZTMASA-N 323.374 2.276 30 50 DEEA Cn1c(O)nnc1[C@H]1[C@H](C2CC2)CCN1Cc1ccc(C#N)cc1 1857527781 FGZLIKGLTSHDOU-JKSUJKDBSA-N 323.400 2.366 30 50 DEEA C#CCCC1(CCC(=O)N(C)[C@H](C(=O)O)c2cccnc2)N=N1 2325901121 UUXOHNRIQXAUPO-AWEZNQCLSA-N 314.345 2.021 30 50 DEEA COc1nc2ccn(CCCc3ccncc3)c(=O)c2cc1C#N 67818748 FJRPXLVHKNQYEL-UHFFFAOYSA-N 320.352 2.305 30 50 DEEA CC(C)(C)[C@@](C)(C#N)NC(=O)C1CN(C(=O)C2CCCCC2)C1 331974996 NLZFKSPPGWJFLQ-GOSISDBHSA-N 319.449 2.470 30 50 DEEA Cc1c(Cl)cnc(N[C@H]2CCN(c3cnn(C)c3)C2)c1C#N 378651129 NRJGUJMEVRLYNG-NSHDSACASA-N 316.796 2.339 30 50 DEEA CC[C@@]12OC(=N)[C@@](C#N)([C@@H]1C)C(C#N)(C#N)[C@H](c1cccnc1)O2 230028159 FQCZZNYYISGEBC-XYZKALLWSA-N 321.340 2.446 30 50 DEEA Cc1noc([C@@H]2CC[C@H](CNCc3ccc(C#N)s3)O2)n1 275298541 MQJFCCLRMAYDPK-MFKMUULPSA-N 304.375 2.321 30 50 DEEA C[C@@H]1CC(CNC(=O)CNc2ccc(C#N)cc2)C[C@@H](C)O1 330516746 NINZPZVROGHUJN-CHWSQXEVSA-N 301.390 2.290 30 50 DEEA CC(=O)N1CCC(C/N=C(/O)Nc2cn(C)nc2C(C)C)CC1 331221596 CBUPZUMGDBXSDL-UHFFFAOYSA-N 321.425 2.128 30 50 DEEA N#C[C@@H]1CN(C(=O)c2cncc(F)c2)CCN1Cc1ccccc1 130157549 QMCUJFIZJWYKBY-QGZVFWFLSA-N 324.359 2.071 30 50 DEEA CC(C)(C)NS(=O)(=O)C1(CNc2cccnc2C#N)CCC1 895456296 MMVRGGYUBLVTJT-UHFFFAOYSA-N 322.434 2.006 30 50 DEEA CCn1cc(CN2CCCC[C@H]2CN2CCOCC2)cc1C#N 77519355 VTWAWOVYUCPBCG-KRWDZBQOSA-N 316.449 2.066 30 50 DEEA CC[C@H](CNC(=O)N1CCO[C@H](C#N)C1)Oc1ccccc1C 176910001 XJINDHVWXHVAKN-HUUCEWRRSA-N 317.389 2.086 30 50 DEEA Cc1cc(C#N)cc(NC(=O)Cn2nc(C(F)(F)F)cc2C)n1 585124719 OOWSVVIUZIZASW-UHFFFAOYSA-N 323.278 2.424 30 50 DEEA CC1(C)OB(c2ccn(COCC[Si](C)(C)C)n2)OC1(C)C 203567588 JQXHEFASXNSIRB-UHFFFAOYSA-N 324.306 2.495 30 50 DEEA in-vitro CC(C)(C)OC(=O)N[C@H](COS(C)(=O)=O)c1ccccc1 34173704 QMCZMSKKAHWYBJ-GFCCVEGCSA-N 315.391 2.229 30 50 DEEA in-vitro N#Cc1sc2ccccc2c1N1CCCC(CO)(CO)C1 2325809874 WULFBTINHHAXSX-UHFFFAOYSA-N 302.399 2.344 30 50 DEEA COC(=O)CC(=O)CSc1nc2c(cc1C#N)CCCCC2 614412 GDAUPGIZRBSUHG-UHFFFAOYSA-N 318.398 2.446 30 50 DEEA C[C@@H](C(=O)Nc1cccc(C#N)c1)N1C(=O)c2ccccc2C1=O 6743656 MNKAIWUDVDCMLT-NSHDSACASA-N 319.320 2.181 30 50 DEEA N#Cc1cc(C#N)c(SC[C@H]2COc3ccccc3O2)nc1N 20533742 IUTQDCRBNOQCFP-GFCCVEGCSA-N 324.365 2.339 30 50 DEEA Cn1cc(-c2cc(-c3ccc4c(c3)OCO4)nc(N)c2C#N)cn1 67966260 CXNJNRHOVFEKPQ-UHFFFAOYSA-N 319.324 2.332 30 50 DEEA C=CCNC(=O)c1nnn2c1CO[C@@H](c1ccc(Cl)cc1)C2 263616541 JIZSRRLZMGLGBO-CYBMUJFWSA-N 318.764 2.119 30 50 DEEA CCN(CC)C(=O)[C@@H]1CCCN(Cc2cc(C#N)ccn2)C1 299781189 CKJJLEDKNYDDCA-OAHLLOKOSA-N 300.406 2.034 30 50 DEEA C[C@@H](CCN(C)Cc1ccc(C#CCO)s1)N1CCCC1 1506412242 ALOKHYBWFYBHDX-HNNXBMFYSA-N 306.475 2.398 30 50 DEEA CN(C[C@@H]1CCn2ccnc2C1)/C(O)=N/C[C@H]1CCCS1 328632437 RVKJCHORBAVOQM-CHWSQXEVSA-N 308.451 2.187 30 50 DEEA C[C@]1(O)CCOC2(CCN(Cc3ccc(C#N)cc3)CC2)C1 257189276 IDGRSQYKTORPCQ-KRWDZBQOSA-N 300.402 2.454 30 50 DEEA COc1ccc(/C=C/C(=O)c2cc(CO)on2)c(OC)c1OC 864086830 OWOROGWVWZAIJB-GQCTYLIASA-N 319.313 2.089 30 50 DEEA C#CCN1C(=O)[C@@](O)(CC(=O)c2ccccc2)c2ccccc21 279645 LINGPEQJFQGRSL-LJQANCHMSA-N 305.333 2.127 30 50 DEEA O=C(c1cccc2c1-c1ccccc1/C2=N\O)N1CCOCC1 100850140 WRUZWVKNAQOFOL-HTXNQAPBSA-N 308.337 2.366 30 50 DEEA CCCc1nc(C)cc(N2CCN(c3ncccc3C#N)CC2)n1 65398253 LNQHERASXIOLTO-UHFFFAOYSA-N 322.416 2.331 30 50 DEEA CCN(CC)C(=O)CSc1n[nH]c(NN=C2CCCC2)n1 8782600 LJWYXWPYTVIAAW-UHFFFAOYSA-N 310.427 2.107 30 50 DEEA Cc1nnc([C@@H]2CN(Cc3cn4ccccc4c3C#N)CCO2)o1 365817479 BSCQCIUHFGNZFO-INIZCTEOSA-N 323.356 2.076 30 50 DEEA CC(C)(C#N)CC(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1 278626441 XPZVBVWBBAOLOE-UHFFFAOYSA-N 317.364 2.050 30 50 DEEA CC1(C)OB(c2ccnc(Br)c2F)OC1(C)C 208395323 QOLGVVUWNWVRBJ-UHFFFAOYSA-N 301.952 2.282 30 50 DEEA CCCCCCN/C=C1/C(=O)CC(C)(C)[C@H](C(=O)OC)C1=O 101361814 BSNODGMEJXQZST-NYHXXUGCSA-N 309.406 2.398 30 50 DEEA CCn1ccnc1CN1CC[C@H](n2ccc(N=C(C)O)n2)C1 328634818 UGQDQCZROWOLTJ-ZDUSSCGKSA-N 302.382 2.154 30 50 DEEA Nc1nc(C(F)(F)F)cc(=O)n1/N=C/C=C/c1ccccc1 6927222 DXBRQYXSVYNAEB-SIARZVSRSA-N 308.263 2.392 30 50 DEEA N#CCC[C@H](C#N)CN1CCCN(c2cncc(F)c2)CC1 253416701 AIYCKDUGLGBWAF-CQSZACIVSA-N 301.369 2.176 30 50 DEEA N#Cc1cccc(N2CCC[C@@]3(C2)C(=O)Nc2ccccc23)n1 72154313 AHCVSEJUTVKCJO-SFHVURJKSA-N 304.353 2.444 30 50 DEEA Cc1ccc2cccc(NC(=O)C(=O)N(C)[C@@H](C)CC#N)c2n1 131969600 TVNVQWVUXSEXHD-LBPRGKRZSA-N 310.357 2.242 30 50 DEEA Cc1cc(C)c(N2CC[C@@H](NC(=O)C(C)(C)C#N)C2=O)c(C)c1 189930432 WQWPUPNFDDKCLP-CQSZACIVSA-N 313.401 2.383 30 50 DEEA C=CCN(CC=C)Cc1nc2ncc(Br)cn2n1 1616036096 HFFIPBSNINGSFP-UHFFFAOYSA-N 308.183 2.061 30 50 DEEA C[C@@H](C#N)C(=O)N1CC(C)(c2nnc(-c3ccccc3F)o2)C1 952893065 RBUFZZWRWYSXPV-JTQLQIEISA-N 314.320 2.135 30 50 DEEA C#CCCC1(CCNC(=O)c2cncc3c(O)nccc23)N=N1 2325891426 GDPJVBGQNJKMPL-UHFFFAOYSA-N 309.329 2.031 30 50 DEEA N#Cc1c(F)cccc1N1CCC[C@@H]1CN1CCC[C@H]1CO 252671644 NVZQWRFWUMFZLV-KGLIPLIRSA-N 303.381 2.123 30 50 DEEA CC(O)=Nc1ccn([C@@H]2CCN(CCOCC(F)(F)F)C2)n1 328618728 DZKOEOLQBCUJRW-LLVKDONJSA-N 320.315 2.317 30 50 DEEA CN1CCO[C@H](CN(CC2CC2)/C(O)=N/C(C2CC2)C2CC2)C1 328656699 ZOYWFQMRZONWGG-INIZCTEOSA-N 321.465 2.132 30 50 DEEA Cc1c(B2OC(C)(C)C(C)(C)O2)nn([C@@H]2CCCCO2)c1C 526054721 AQSUVCZEMWTJGE-ZDUSSCGKSA-N 306.215 2.498 30 50 DEEA C=CCN1CCN(S(=O)(=O)c2cccc(Cl)c2C)CC1 252480418 BZSMMLRNTLDVCN-UHFFFAOYSA-N 314.838 2.141 30 50 DEEA CCc1nc(C#N)cc(N2CCC[C@H](c3ccnc(C)n3)C2)n1 596084395 ZBSAGNQTCVDLOF-ZDUSSCGKSA-N 308.389 2.393 30 50 DEEA CN1CC[C@@H](C/N=C(/O)Nc2ccccn2)[C@@H]1c1cccnc1 328638438 WJIYMGAUYSEHEJ-HOCLYGCPSA-N 311.389 2.496 30 50 DEEA CS(=O)(=O)Nc1ccc(Br)c(Cl)c1C#N 1875339595 PTGLXOFTHLBRLS-UHFFFAOYSA-N 309.572 2.346 30 50 DEEA C=CCNC(=O)[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1 2944638 QUOPBQBZDVONDD-SNVBAGLBSA-N 323.190 2.104 30 50 DEEA COCC1(c2noc(C3(C#N)CCOCC3)n2)CCCCC1 331681837 QBEULHSTKWLQHR-UHFFFAOYSA-N 305.378 2.490 30 50 DEEA CCCC(=O)N1CCCC[C@H]1/C(O)=N/CCN1CC=CCC1 329116632 UDNVYSTUSYJLSY-HNNXBMFYSA-N 307.438 2.386 30 50 DEEA N#Cc1ccncc1N1CCC[C@@H](Cc2nnc3ccccn23)C1 372808430 YDPXYQDWARBAFY-AWEZNQCLSA-N 318.384 2.455 30 50 DEEA C=CCN(C)C(=O)N[C@@H]1CCC(=O)N(C)[C@H]1c1cccs1 195570716 STBZYFNDQAUUJM-BXUZGUMPSA-N 307.419 2.237 30 50 DEEA CCn1cc([C@H]2OCCC[C@@H]2/N=C(/O)Cc2cc[nH]n2)cn1 328630440 PUZBQBWJGXNGKQ-DZGCQCFKSA-N 303.366 2.045 30 50 DEEA Cc1nc(N2CCC[C@H]2c2ccc(N(C)C)nn2)ccc1C#N 591611692 BQZOSRQZQKYTMH-HNNXBMFYSA-N 308.389 2.459 30 50 DEEA N#Cc1cc(Cl)cc(CN2C[C@H]3CS(=O)(=O)CC[C@H]3C2)c1 1875281733 TWSBVFGNDMPYJF-KBPBESRZSA-N 324.833 2.078 30 50 DEEA N#Cc1cc([N+](=O)[O-])ccc1N1CCN(c2ccccn2)CC1 6250565 MNZLAFDTNQFKEG-UHFFFAOYSA-N 309.329 2.188 30 50 DEEA C#Cc1cccc(NC(=O)NC(=O)Cn2cnc3ccccc32)c1 253417825 FBPUYDSZGUWHEI-UHFFFAOYSA-N 318.336 2.366 30 50 DEEA Cc1ccc(N/C(O)=N/[C@H]2CCO[C@@H]2c2cnn(C)c2C)nc1 328621889 IAUJJRAUVYFCIZ-DZGCQCFKSA-N 315.377 2.288 30 50 DEEA CCN1[C@@H](C)CN(C(=O)[C@@H](C#N)Cc2ccc(C#N)cc2)C[C@H]1C 585126956 MCMODFHYPACJDM-RVKKMQEKSA-N 324.428 2.182 30 50 DEEA Cc1ccccc1-c1nc(CS(=O)(=O)CCCC#N)no1 190933156 HXHQWGPTEPBHNX-UHFFFAOYSA-N 305.359 2.264 30 50 DEEA C=CCCS(=O)(=O)NCCc1ccc(C(F)(F)F)cn1 952876072 NQOKINGDUGWRFD-UHFFFAOYSA-N 308.325 2.138 30 50 DEEA C#CCN(Cc1ccccc1)C(=O)C1CCN(C(=O)C=C)CC1 1875365034 SFKAERKNTRPGBF-UHFFFAOYSA-N 310.397 2.073 30 50 DEEA C[C@@H]1C(=O)N(c2cc(C#N)cn2C(C)(C)C)C(=O)N1C1CC1 328594967 HABIREJHCGTAAH-SNVBAGLBSA-N 300.362 2.434 30 50 DEEA CC(O)=Nc1ccn([C@@H]2CCN(C(=O)c3ccc(C)nc3)C2)n1 328611016 JZCQMHAPRREYAM-CQSZACIVSA-N 313.361 2.282 30 50 DEEA Cc1ccccc1C(=O)NCC(=O)N[C@@]1(C#N)CCC[C@H](C)C1 154963480 LCNQOFLASPTSIS-UGSOOPFHSA-N 313.401 2.314 30 50 DEEA Cc1ccc(NC(=O)NCCS(=O)(=O)CC(C)C)cc1C#N 95517361 UQNZLMWJQRDPOP-UHFFFAOYSA-N 323.418 2.059 30 50 DEEA N#C[C@@H]1CN(Cc2c[nH]nc2-c2ccccc2)CCN1C1CC1 371328659 XUPOUGIISINORY-QGZVFWFLSA-N 307.401 2.249 30 50 DEEA CN1CCC[C@H]1c1cc(C(=O)N2CCC[C@](C)(CC#N)C2)n[nH]1 1875325321 LUFXOIYVRKLLON-DOTOQJQBSA-N 315.421 2.332 30 50 DEEA CO[C@@H]1C[C@H](c2nc(C)no2)N(Cc2ccc(F)cc2C#N)C1 328618108 DJPVZQARUCINHM-HUUCEWRRSA-N 316.336 2.351 30 50 DEEA C=CCOc1ccccc1C(=O)N1CC(n2nc(C)nc2C)C1 339214456 PZPVSQLCCVORII-UHFFFAOYSA-N 312.373 2.157 30 50 DEEA C=CC[C@@]1(CO)CCCN(C(=O)CN(C)Cc2ccccc2)C1 91593370 CGNFNSTVCHWRDQ-LJQANCHMSA-N 316.445 2.296 30 50 DEEA COC(=O)c1cnc(NCc2ccnc(C#N)c2)c(Cl)c1 1412879864 BKAJDEBNACTESQ-UHFFFAOYSA-N 302.721 2.400 30 50 DEEA Cn1cc([C@@H]2CN(c3cc(Cl)ccc3C#N)C[C@H]2CO)cn1 278009933 OCZIONRLZYTTDN-ZFWWWQNUSA-N 316.792 2.157 30 50 DEEA C#CCCC1(CCC(=O)N2CC[C@@H](C(N)=O)c3ccccc32)N=N1 952882666 WSNQCVRXNPRLFI-CQSZACIVSA-N 324.384 2.348 30 50 DEEA COc1ccc2c(c1)CC[C@@H](C(=O)OCc1ncc(C#N)cn1)C2 884670505 CABZNOWQVYCMCQ-OAHLLOKOSA-N 323.352 2.205 30 50 DEEA C#CCCC1(CCC(=O)N(C)[C@@H]2Cc3ccccc3[C@@H]2O)N=N1 2325899606 NNUJATRRZONLQJ-WBVHZDCISA-N 311.385 2.459 30 50 DEEA CC(C)(C)NS(=O)(=O)C1(CNc2cc(C#N)ccn2)CCC1 895459651 VPJVLHWOBDAVQS-UHFFFAOYSA-N 322.434 2.006 30 50 DEEA NS(=O)(=O)c1ccc(C/N=C(/S)Nc2ccccc2)cc1 9207368 AKLUFDPGZLGUIP-UHFFFAOYSA-N 321.427 2.232 30 50 DEEA CC(O)=Nc1ccn([C@@H]2CCN(C(=O)CCOC(C)C)C2)n1 328613575 SKGVTVNONZXQEN-CYBMUJFWSA-N 308.382 2.080 30 50 DEEA O=C(O)CN(CC1CC1)C1CC(/N=C(/O)CC(F)(F)F)C1 328650254 VLXXEWFXGYQJSC-UHFFFAOYSA-N 308.300 2.223 30 50 DEEA CC(O)=Nc1ccn([C@H]2CCN(C(=O)CCc3ccoc3)C2)n1 328613694 TUTDBSVZXCSSFF-AWEZNQCLSA-N 316.361 2.490 30 50 DEEA N#Cc1ccccc1CN1CCC[C@@H](c2ccn(CCO)n2)C1 426517558 IYVAKKXGCQMKRB-QGZVFWFLSA-N 310.401 2.127 30 50 DEEA COCC1(c2noc(-c3cc(C#N)cs3)n2)CCOCC1 293122025 HYEMHMVASULTSW-UHFFFAOYSA-N 305.359 2.364 30 50 DEEA CN1CCO[C@@H](CN(CC2CC2)c2ncc(C#N)cc2Cl)C1 275705700 NMRXVOWROTVSQN-CQSZACIVSA-N 320.824 2.154 30 50 DEEA CC1(C)OB(c2cnc(N3CCCCC3)c(C#N)c2)OC1(C)C 169746741 QCRHFVYELHMBLL-UHFFFAOYSA-N 313.210 2.243 30 50 DEEA in-vitro Cc1ccc(S(=O)(=O)OCC(C)(C)C2OCCO2)cc1 45071482 YUVIBABHOAQHCA-UHFFFAOYSA-N 300.376 2.099 30 50 DEEA N#C[C@@H]1CCCN(C(=O)NCc2nncn2C2CCCCC2)C1 426541784 YIVKHYKOAVBHBV-ZDUSSCGKSA-N 316.409 2.228 30 50 DEEA C=CC[C@@]1(CO)CCCN(C(=O)Cn2nc(C)c(CC)c2C)C1 92097650 DCRPUHZMSHJSSS-GOSISDBHSA-N 319.449 2.240 30 50 DEEA C=CCC1(O)CCN(C(=O)NCC(C)(C)C2=CCOCC2)CC1 1355903087 DAQUOAAOGQOBDL-UHFFFAOYSA-N 322.449 2.472 30 50 DEEA CO[C@@H]1C[C@@H](c2ncc[nH]2)N(C(=O)c2ccc(F)c(C#N)c2)C1 591682915 RKVWFIQAMYIWKR-OCCSQVGLSA-N 314.320 2.023 30 50 DEEA N#Cc1cnn2c(O)cc(CN3CC[C@H]4CCCC[C@@H]4C3)nc12 2325771676 FKMFGOSDELHNRC-CHWSQXEVSA-N 311.389 2.319 30 50 DEEA N#Cc1cccc(OC2CCN(C[C@@H](O)C(F)(F)F)CC2)c1 121216259 XVVHJAKGCYEAIZ-CQSZACIVSA-N 314.307 2.325 30 50 DEEA N#Cc1c(F)cccc1N1CCC([C@H](O)c2ncc[nH]2)CC1 253419692 BEMIDRCMJKOVAD-HNNXBMFYSA-N 300.337 2.370 30 50 DEEA Cn1ccc(/C(O)=N/Cc2ccc([Si](C)(C)C)cc2)cc1=O 328597196 FQLKMYMTZLYRTH-UHFFFAOYSA-N 314.461 2.435 30 50 DEEA C=CC[C@]1(C(=O)O)CCCN(C(=O)c2ccc3c(c2)OCO3)C1 91943745 RRQAMJZCYFPFTN-KRWDZBQOSA-N 317.341 2.298 30 50 DEEA Oc1ccc(/C=N/CC/N=C/c2ccc(O)cc2O)c(O)c1 18126527 PDSKQZLEKGNJRG-BEQMOXJMSA-N 300.314 2.047 30 50 DEEA COc1cc(N2CCN(c3ccc(C#N)nc3)CC2)ccc1F 242273770 YFSVEWJVHWUDOD-UHFFFAOYSA-N 312.348 2.428 30 50 DEEA Oc1ccc(/C=N/Nc2ncc(Br)cn2)c(O)c1 4947038 QXJFPQOMUJKGCR-SYZQJQIISA-N 309.123 2.096 30 50 DEEA C=CCn1cc(CN2CCN(C)C(=O)[C@@H]2CCCC)c(C)n1 55244173 LXWAMYMZULPTAR-INIZCTEOSA-N 304.438 2.210 30 50 DEEA C/C(O)=N/[C@]1(c2noc(C)n2)CCN(c2ccc(C#N)cc2)C1 328610728 IZGRGWPKUZFYBR-MRXNPFEDSA-N 311.345 2.332 30 50 DEEA N#Cc1ccc(CN2CCOC[C@@H]2[C@@H]2CCC[C@H]2O)cc1F 331941798 MWGRFCHJQWIBDV-USXIJHARSA-N 304.365 2.059 30 50 DEEA N#Cc1ccc(C(=O)N2CCC[C@H](OCc3ccccn3)C2)cn1 218229486 NGEQQKUBHQXYTC-KRWDZBQOSA-N 322.368 2.170 30 50 DEEA COc1cccc(Cn2cc(-c3ccc(C#CCO)cc3)nn2)c1 91781058 MQZAOTPTCFYWNJ-UHFFFAOYSA-N 319.364 2.346 30 50 DEEA C=C[C@@](C)(O)C(=O)N1CCC(c2ccccc2C(=O)O)CC1 585134695 GSJBYAOWYBIIDD-QGZVFWFLSA-N 303.358 2.028 30 50 DEEA C=CCn1nnnc1Sc1ccc([N+](=O)[O-])c2cnccc12 301102677 RVNFSAMTHLTMAP-UHFFFAOYSA-N 314.330 2.467 30 50 DEEA C=CCN(Cc1ccccc1OC)C(=O)c1noc(C)c1CO 1506400513 JYBXKXMPJVMEKF-UHFFFAOYSA-N 316.357 2.312 30 50 DEEA C[C@]1(O)C[C@@H](C(=O)N2CC[C@H](Cc3ccc(F)c(C#N)c3)C2)C1 2325800692 BRWPJTREOCDHMG-SIIHOXLZSA-N 316.376 2.249 30 50 DEEA C#CCCC1(CCNC(=O)C[C@H](N)c2cccc(F)c2)N=N1 2325900816 KJJOJPZPYXTABK-AWEZNQCLSA-N 302.353 2.297 30 50 DEEA C=CCN(CC=C)C(=O)[C@H]1CC(=O)N(c2cccc(OC)c2)C1 8247261 CHBDBPWDKJNFIR-AWEZNQCLSA-N 314.385 2.249 30 50 DEEA N#Cc1cc(CN2CCOC[C@@H]2[C@@H]2CCC[C@H]2O)ccc1F 284699600 GHXIUFSSSHUGLR-USXIJHARSA-N 304.365 2.059 30 50 DEEA Cc1ccc(C#N)c(N2CC[C@@]3(CCCN(CC4CC4)C3=O)C2)n1 92001693 WPELVXUBNLOXPT-IBGZPJMESA-N 324.428 2.491 30 50 DEEA Cn1c(O)nnc1[C@H]1[C@@H](C2CC2)CCN1Cc1ccc(C#N)cc1 1857527780 FGZLIKGLTSHDOU-HZPDHXFCSA-N 323.400 2.366 30 50 DEEA C=CCOc1cccc(CN2C[C@@H]3CCOC[C@]3(CO)C2)c1 1857669529 KEPJRJIAOHLAMX-FUHWJXTLSA-N 303.402 2.082 30 50 DEEA Cn1cc(CN2CCC[C@@](CO)(c3ccccc3)C2)cc1C#N 375007533 CWZLQLTWMKTTJM-LJQANCHMSA-N 309.413 2.423 30 50 DEEA N#Cc1cc2c(nc1N1CCC[C@H]1[C@@H]1CCCOC1)COCC2 1875299133 AIXFPXJSQNGMKT-PBHICJAKSA-N 313.401 2.421 30 50 DEEA N#Cc1ccc(C2CCN(C[C@H](O)c3ccccn3)CC2)nc1 879023097 IGJSVAYLNOMFFM-SFHVURJKSA-N 308.385 2.261 30 50 DEEA CO[C@@H]1C[C@@H](COc2cccnc2)N(c2ccnc(C#N)c2)C1 1775956933 AJTJBLRIPJHYLG-DOTOQJQBSA-N 310.357 2.021 30 50 DEEA CC(C)(C)OC(=O)N[C@@H](CC(=O)O)Cc1ccc(C#N)cc1 2385900 UXSGGQWSQPYJTQ-CYBMUJFWSA-N 304.346 2.469 30 50 DEEA C=CCOc1cccc(C(=O)N2CCN(C(=O)OCC)CC2)c1 4842293 GMLYQCOZGFARFX-UHFFFAOYSA-N 318.373 2.166 30 50 DEEA CO[C@@H]1CC[C@H]2OCCN(c3nc4ncccc4cc3C#N)[C@@H]2C1 596174149 IFUGNYOEFWGMNM-BZUAXINKSA-N 324.384 2.274 30 50 DEEA CC(C)(C)[C@H](C#N)NC(=O)c1cc(N2CCNC2=O)ccc1F 267450227 FFNYDTPEOYMBGX-ZDUSSCGKSA-N 318.352 2.023 30 50 DEEA C#CCCC1(CCNC(=O)[C@]2(c3ccccc3)CCCN2)N=N1 2325900804 JXIXWIHFSJLYPV-GOSISDBHSA-N 310.401 2.347 30 50 DEEA N#CCCCN1C(=O)[C@](O)(CC(=O)c2ccco2)c2ccccc21 2841478 HZBIEPXYVWEUHD-SFHVURJKSA-N 324.336 2.391 30 50 DEEA O=[N+]([O-])c1cccc(/C=N/Nc2ccc(S(=O)(=O)O)cc2)c1 4955514 SAVFSAFMBXOSBY-NTEUORMPSA-N 321.314 2.288 30 50 DEEA Cc1cnccc1CN(C)C(=O)c1ccc(C#CC(C)(C)O)o1 67774481 ZSOGFKNSVIRAAL-UHFFFAOYSA-N 312.369 2.378 30 50 DEEA CCCC[C@H](NC(=O)c1ccc(C#CC(C)(C)O)s1)C(=O)O 4687035 LDIRHMPPDZILID-LBPRGKRZSA-N 323.414 2.244 30 50 DEEA CCN1CC2(CCN(Cc3cc(C#N)n(C)c3C)CC2)CC1=O 72462881 RTVREEKBVVPICZ-UHFFFAOYSA-N 314.433 2.040 30 50 DEEA N#C[C@@H]1CSCCN1C(=O)C1CC(OCc2ccccc2)C1 376146256 BPSHSMZENANKHR-HWOWSKLDSA-N 316.426 2.449 30 50 DEEA CCn1nc(CN2CCN(C3CC3)[C@@H](C#N)C2)c2ccccc21 372219603 YCMKDSQEDVCVEN-HNNXBMFYSA-N 309.417 2.228 30 50 DEEA CC(C)c1ccc(C#N)c(NCCCN2CCC(O)CC2)n1 670441772 PSBVYNRNCDMANL-UHFFFAOYSA-N 302.422 2.335 30 50 DEEA C#C[C@](C)(CC)NC(=O)Nc1ccccc1CS(C)(=O)=O 585119367 DVBDBYZBLFTRFA-OAHLLOKOSA-N 308.403 2.155 30 50 DEEA COc1cccc(OCC(=O)O/N=C(\N)c2cccc(C)c2)c1 5068334 IZJQGIFWAMGBIS-UHFFFAOYSA-N 314.341 2.246 30 50 DEEA N#Cc1ccc(O[C@H]2CCN(Cc3cc4cnccc4[nH]3)C2)nc1 2325856129 BQIYLNDULNTNFU-INIZCTEOSA-N 319.368 2.483 30 50 DEEA N#Cc1ccc([C@H](NCCc2c(F)cccc2F)C(N)=O)cc1 115597552 RYDRDRBXVFCZKQ-INIZCTEOSA-N 315.323 2.195 30 50 DEEA N#Cc1cccnc1N[C@@H]1CC(=O)N(CCc2ccc(F)cc2)C1 72166010 UJMWXLBSVGDVTH-MRXNPFEDSA-N 324.359 2.348 30 50 DEEA CC(C)(C(=O)N1CC[C@](O)(C2CC2)C1)c1cc(F)cc(C#N)c1 370575374 IDNOOJQJTZNLGH-GOSISDBHSA-N 316.376 2.348 30 50 DEEA CC(O)=Nc1ccn([C@H]2CCN(C(=O)c3occc3C)C2)n1 328608726 BDAQOTDFVXFHRX-LBPRGKRZSA-N 302.334 2.480 30 50 DEEA CC1(C)C(c2ccc(F)cc2)=[N+]([O-])[C@@]2(CCCCC2=O)N1O 1778596 TYJXZQQAPBGZAW-INIZCTEOSA-N 306.337 2.448 30 50 DEEA Cc1ccoc1C(=O)NC1CCN(c2ncccc2C#N)CC1 58197071 AZZXNAJHPAIOGX-UHFFFAOYSA-N 310.357 2.254 30 50 DEEA C=CCN1CCN(C(=O)COc2ccc(Cl)cc2C)CC1 20352708 BJQLNCZNPJPVTC-UHFFFAOYSA-N 308.809 2.357 30 50 DEEA C[C@]1(O)CCOC[C@H]1[C@H]1CCCN1Cc1cc(F)ccc1C#N 285001660 YHCLNVIZYPSXMI-KSZLIROESA-N 318.392 2.449 30 50 DEEA C#CCCC1(CCC(=O)N2CCC[C@H]2c2noc(C)n2)N=N1 952880804 IKCLIVFRAWNUFK-LBPRGKRZSA-N 301.350 2.397 30 50 DEEA C#C[C@@H](Cc1ccc(F)cc1F)N(C)C(=O)/C=C/CN(C)C 1875376742 GZPKAIVASSUWLH-LFAOLKIESA-N 306.356 2.085 30 50 DEEA C=CCOc1ccccc1[C@@H]1NC(=O)NC(C)=C1C(=O)OC 4917629 YTQJJPDCFJWINP-AWEZNQCLSA-N 302.330 2.052 30 50 DEEA C=CCN(Cc1ccccc1Cl)C(=O)Cn1cccnc1=O 55393545 WHMPDAXAOYWDFU-UHFFFAOYSA-N 317.776 2.112 30 50 DEEA COCC1(C)CCN(C(O)=Nc2ccc3nc(C)nn3c2)CC1 329471158 YTLCZMXDQHDMNL-UHFFFAOYSA-N 317.393 2.332 30 50 DEEA Cc1nc2n(n1)CCC[C@H]2NC(=O)Nc1scc(C)c1C#N 239475418 AOCBMPWCXBZQHT-LLVKDONJSA-N 316.390 2.485 30 50 DEEA CCN1CCO[C@@H](CNc2nccnc2C#N)[C@@H]1c1ccccc1 284705864 SWQZWTFQTIOMMI-IRXDYDNUSA-N 323.400 2.222 30 50 DEEA CCN(CC)C(=O)Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1 169936124 XFMWOIRMWAXDPY-UHFFFAOYSA-N 317.238 2.397 30 50 DEEA in-vitro COC[C@@H]1CN(c2ccc(C#N)cc2F)C[C@H]1c1cnn(C)c1 585655497 SRYOHYFVCWLQCC-GJZGRUSLSA-N 314.364 2.297 30 50 DEEA C=CCOc1ccc(CN2C[C@@H]3CCOC[C@]3(C(=O)O)C2)cc1 1857669001 NOPJWRJISDHHGT-MAUKXSAKSA-N 317.385 2.175 30 50 DEEA N#Cc1ccccc1C(=O)N1CCC[C@@]2(CCc3c[nH]nc32)C1 2356135208 TXNCONYCIGSMRC-GOSISDBHSA-N 306.369 2.402 30 50 DEEA C=CCN(Cc1ccccn1)C(=O)c1cccc(-n2cnnc2)c1 65489058 CPAKXUIFXKTPSH-UHFFFAOYSA-N 319.368 2.491 30 50 DEEA C#CCN(CC=C)C(=O)c1cc(Cn2cnc3ccccc32)[nH]n1 11935405 KEPREKIVNDXRMS-UHFFFAOYSA-N 319.368 2.069 30 50 DEEA Cc1cc(C#N)cc(NC[C@H]2CC(=O)N(Cc3ccccc3)C2)n1 367425367 DENGILSLZIFWBD-QGZVFWFLSA-N 320.396 2.722 30 50 DEEA N#Cc1ccc(C(=O)N2CCN(Cc3cccc(F)c3)CC2)cn1 72433899 DEVPVTBWUPQPLQ-UHFFFAOYSA-N 324.359 2.050 30 50 DEEA C[C@]1(O)CCCC[C@@H]1[C@@H]1CCCN1C(=O)c1cc(C#N)c[nH]1 284587169 PYDOKEFGVAWYDM-KMFMINBZSA-N 301.390 2.432 30 50 DEEA COCCSc1nc(O)c(C#N)c(-c2ccc(OC)cc2)n1 824964148 MEAOESUGIGEAPO-UHFFFAOYSA-N 317.370 2.468 30 50 DEEA CC(=O)N(C[C@@H]1CCCN1C(O)=Nc1ccc(C)nc1)C1CC1 328629785 IQTKYRLNCGYZKV-INIZCTEOSA-N 316.405 2.411 30 50 DEEA N#Cc1ccc(-c2cn(C3CN(C(=O)CC4CC4)C3)nn2)cc1 2325822570 CAPWBIWMSKMADO-UHFFFAOYSA-N 307.357 2.000 30 50 DEEA CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)ON1C(=O)CCC1=O 296665 BXFJSNCLAUFKOY-WKEGUHRASA-N 306.145 2.185 30 50 DEEA C=C(C)[C@H]1OCC[C@H]1C(=O)N[C@@H]1C[C@@H](OCC)C12CCOCC2 253421228 SGSKOTSNVUTBNR-KLHDSHLOSA-N 323.433 2.058 30 50 DEEA C=C(C)[C@H]1OCC[C@H]1C(=O)N[C@H]1CCO[C@@]2(CCSC2)C1 253421408 VNODTRHLNMZULQ-NHIYQJMISA-N 311.447 2.139 30 50 DEEA Cc1ccc(N2CCc3c(nnn3-c3ccccc3)C2)nc1C#N 366410447 HIRSABWAFZXLJR-UHFFFAOYSA-N 316.368 2.405 30 50 DEEA N/C(=N/CCc1ccco1)N1CCN(c2ccc(F)cc2)CC1 170621536 PLQMKPKJQDINNO-UHFFFAOYSA-N 316.380 2.098 30 50 DEEA Cc1nnc(N2CC[C@@H](c3nc(C4CC4)no3)C2)c(C#N)c1C 583617599 IVKLODYUTRCFRN-GFCCVEGCSA-N 310.361 2.219 30 50 DEEA Cc1noc(C)c1/C(O)=N/C[C@@H]1C[C@H](F)CN1c1cccnn1 328650165 VITMKAXDRNAYRI-RYUDHWBXSA-N 319.340 2.003 30 50 DEEA C=C(C)COc1ccccc1C(=O)NN1CCC[C@H](C(=O)O)C1 55245564 NAOAOUWTVXCYNE-ZDUSSCGKSA-N 318.373 2.083 30 50 DEEA Cc1nsc(NC(=O)N2CCc3c(cnc(C)c3C#N)C2)n1 63844346 PCDMZDUINURLPU-UHFFFAOYSA-N 314.374 2.012 30 50 DEEA COc1c(C#N)ccc(=O)n1Cc1nc(C(F)(F)F)cs1 408518373 DTQYLTDUCGECQZ-UHFFFAOYSA-N 315.276 2.252 30 50 DEEA Cc1cc(C#N)ccc1C(=O)N(C)C[C@H]1CCn2ccnc2C1 328620654 HFRIMYGHIOXXLL-HNNXBMFYSA-N 308.385 2.398 30 50 DEEA N#Cc1ccc2c(c1)CN(C(=O)N[C@H]1CCC[C@H](C(=O)O)C1)C2 2325778114 ABXHPLFGSYPTKF-WFASDCNBSA-N 313.357 2.227 30 50 DEEA CO[C@H](C)/C(N)=N/O[C@@H](C)C(=O)N1c2ccccc2CC[C@@H]1C 134220867 OZVOCUFSRLBPKN-XQQFMLRXSA-N 319.405 2.067 30 50 DEEA C=CCn1nnc(NC(=O)c2ccc(OCC(C)C)cc2)n1 10148909 AYGYQRXZFXQXDG-UHFFFAOYSA-N 301.350 2.146 30 50 DEEA Cc1nnc(CN(C)CCCC(=O)Nc2ccc(C#N)cc2)o1 244795291 RDJWOUJSNDTYAN-UHFFFAOYSA-N 313.361 2.100 30 50 DEEA Cc1ccc(S(=O)(=O)N(CCC#N)CC2CC2)cc1C(=O)O 184999992 XMHIVEXGLYNLOH-UHFFFAOYSA-N 322.386 2.008 30 50 DEEA C=CC[C@H]1S/C(=N\N=C/c2cccc([N+](=O)[O-])c2)NC1=O 12343626 YXLDLEMZZPAZDT-ZEVOCZHWSA-N 304.331 2.092 30 50 DEEA CCc1ncnc(N2CC[C@@H](n3ccc(N=C(C)O)n3)C2)c1F 328611330 LGYLKUUSMUCFGK-LLVKDONJSA-N 318.356 2.434 30 50 DEEA Cc1ccn(C)c(=O)c1NC(=O)[C@@H]1C[C@H]1c1ccc(C#N)cc1 1875253471 SQAQFLRAAVWELV-LSDHHAIUSA-N 307.353 2.308 30 50 DEEA CO[C@@H]1CCN([C@H]2CCC[C@H]2NCc2cccc(C#N)c2F)C1 886082542 MTMVLOWHZUVUNE-ZACQAIPSSA-N 317.408 2.429 30 50 DEEA C#CCCC1(CCNC(=O)C[C@@H](C)n2ccnc2CC)N=N1 2325891564 OKJHVBHRAAQXHE-CYBMUJFWSA-N 301.394 2.478 30 50 DEEA N#Cc1ccccc1NC(=O)[C@@H](CC(=O)O)NCc1ccccc1 4688975 WHBNARTTXRIRMW-MRXNPFEDSA-N 323.352 2.130 30 50 DEEA O/C(=N/CCc1cscn1)N1CCOC[C@@H](C2CCC2)C1 330205689 DQHZTVIBNACECD-ZDUSSCGKSA-N 309.435 2.348 30 50 DEEA COCCOCO[C@H]1CC[C@@]2(C)C(=O)[C@@H]3O[C@@H]3C[C@@H]2C1(C)C 71786512 CHWXBLICQNKGGO-GODIYZJISA-N 312.406 2.175 30 50 DEEA C/N=C(/NC[C@@H]1CCOC1)NCC12CC3CC(CC(C3)C1)C2 262567941 MHSFISUGBTVYAT-IILDEKEXSA-N 305.466 2.404 30 50 DEEA C=CC[C@@]1(CO)CCCN(Cc2cnc(N3CCCC3)nc2)C1 91519407 XQZKHGMHGVLTTB-GOSISDBHSA-N 316.449 2.227 30 50 DEEA CN(Cc1cccc(C#N)c1)C(=O)c1cn(C)nc1[C@H]1CCOC1 275323008 PZDQZZUUTUBYDT-HNNXBMFYSA-N 324.384 2.068 30 50 DEEA Cc1cc(C)c(C#N)c(N2C[C@@H](C)O[C@@H](c3nnc(C)o3)C2)n1 596505992 XCQSPQUMFBGFFJ-BXUZGUMPSA-N 313.361 2.228 30 50 DEEA N#Cc1cnc(N[C@H]2C[C@@H](Cn3cccn3)C[C@@H]2O)c(Cl)c1 1857530861 ZWKPLPQOZQTTCU-SWHYSGLUSA-N 317.780 2.055 30 50 DEEA C=C(Cl)C[C@H](NS(=O)(=O)c1ccc(C)c(C)c1)C(=O)O 863420296 JCDAKAUSDFMZSK-LBPRGKRZSA-N 317.794 2.178 30 50 DEEA COCCN(C(=O)[C@@H]1C[C@H]2CC[C@H]1O2)c1ccc(C#N)cc1 110622382 KLDODLHTSANMOS-BZUAXINKSA-N 300.358 2.105 30 50 DEEA CN=[S@]1(=O)CCC[C@@]2(CCCN2C(=O)C#CC2CCC2)C1 2325775920 GCBHLRYJONTMEC-KKSFZXQISA-N 308.447 2.043 30 50 DEEA N#Cc1cc(F)ccc1NC(=O)N[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1CO 245289937 GFBHYGRSRKIUFC-UOJCWERNSA-N 303.337 2.226 30 50 DEEA N=C(NOC(=O)c1ccc(Br)o1)c1ccncc1 3633301 YOJQUGGPHRCYEO-UHFFFAOYSA-N 310.107 2.124 30 50 DEEA CCOC(=O)c1sc(NC(=O)CC#N)c(C(=O)OCC)c1C 6783905 VUDYKUBUYUZITN-UHFFFAOYSA-N 324.358 2.262 30 50 DEEA N#Cc1cc(C(=O)N2C[C@H](O)C[C@@H]2c2ccc(F)cc2)ccn1 225423205 OSMVCALEBGDHDA-HZPDHXFCSA-N 311.316 2.040 30 50 DEEA Cc1cccn2c(=O)c3cc(C#N)c(=N)n(C4CCCC4)c3nc12 100662469 QURYEZPKKXTDBY-UHFFFAOYSA-N 319.368 2.424 30 50 DEEA C[C@H]1[C@@H](/N=C(/O)C2(c3cccnc3)CCCC2)CCS1(=O)=O 329242490 OJYDYGCVSJELKO-JSGCOSHPSA-N 322.430 2.426 30 50 DEEA N#Cc1ccc(CN2CCOC[C@@H]2[C@H]2CCC[C@@H]2O)cc1F 331941785 MWGRFCHJQWIBDV-OIISXLGYSA-N 304.365 2.059 30 50 DEEA CN1CCC[C@]2(CCN(C(=O)NCC(C)(C)CCC#N)C2)C1 458773272 UBKQBFJJIIXUOC-KRWDZBQOSA-N 306.454 2.444 30 50 DEEA N#Cc1ccc(NC(=O)CN2CCO[C@H]3CCC[C@H]32)cc1Cl 230082222 IAWGSHYQDKAESH-CABCVRRESA-N 319.792 2.403 30 50 DEEA Cc1noc([C@@H]2CCCN2Cc2cc(C#CCO)cs2)n1 828644574 FZWUBNCQDRDTJA-AWEZNQCLSA-N 303.387 2.120 30 50 DEEA C=CCc1cc(CN2CCOC[C@H](CN(C)C)C2)ccc1OC 670434989 JNIYUOLYSZLLCU-QGZVFWFLSA-N 318.461 2.434 30 50 DEEA CCOc1cc(C=NN2C(=O)c3ccccc3C2=O)ccc1O 12366725 NLEVUNIUAYJYHF-UHFFFAOYSA-N 310.309 2.421 30 50 DEEA CCCCN(Cc1cc(C#N)cs1)[C@H]1CCS(=O)(=O)C1 160789019 DTDIDMDCFAEMJY-ZDUSSCGKSA-N 312.460 2.409 30 50 DEEA CC(=O)N1C[C@@H](Nc2ccc(C#N)nc2)CC[C@@H]1C(F)(F)F 886065994 DRKRJRXSQUVMAY-QWHCGFSZSA-N 312.295 2.307 30 50 DEEA CCn1c(C)cc(C(=O)CSc2ncc(C#N)c(N)n2)c1C 8991621 IDGJHDIEDWCVKN-UHFFFAOYSA-N 315.402 2.344 30 50 DEEA CCN(CC)c1ncccc1CNC(=O)c1ccc(C#N)nc1 67755108 WQRWCOIECABYEO-UHFFFAOYSA-N 309.373 2.124 30 50 DEEA C[C@@H](Cc1cccnc1)NC(=O)c1ccc(C#CC(C)(C)O)o1 217738941 KPNJFZUHIMZAPL-ZDUSSCGKSA-N 312.369 2.158 30 50 DEEA CC(C)(C)OC(=O)N1[C@H]2CC[C@H]1CC(Cn1cnc(C#N)n1)C2 1616035889 BCBLRJUQOPGXQH-STQMWFEESA-N 317.393 2.328 30 50 DEEA CN(C)C(=O)C[C@@]1(O)CCCN(c2cccc(Cl)c2C#N)C1 591618429 QLZXCERIEKGYRH-INIZCTEOSA-N 321.808 2.021 30 50 DEEA CCC1(CC)CNC(=O)[C@@H]1Nc1ccc([N+](=O)[O-])cc1C#N 928996265 QSMREDZJQGHVMS-ZDUSSCGKSA-N 302.334 2.183 30 50 DEEA C#CCn1ccnc1CNc1nc2ccccc2n1CCOC 952964099 OZTNSCKGBSRIOJ-UHFFFAOYSA-N 309.373 2.125 30 50 DEEA O=C(NC1CCN(c2cccc(C(F)(F)F)c2)CC1)[C@H]1CO1 1875372819 NEGXBUACZDYKKK-CYBMUJFWSA-N 314.307 2.189 30 50 DEEA Cn1cc(CN[C@@H]2C[C@H]3CC[C@H]2O3)c(-c2ccc(C#N)cc2)n1 225340070 CKCAKBPJXYRQMJ-BRWVUGGUSA-N 308.385 2.368 30 50 DEEA COC(=O)c1ccc(N[C@]2(C#N)C(=O)Nc3ccccc32)cc1 313972 XGSPHUCAHJASJI-KRWDZBQOSA-N 307.309 2.256 30 50 DEEA CCOc1cncc(N2CC[C@H](n3ccc(N=C(C)O)n3)C2)n1 328611060 KETRASCGFDGRNY-LBPRGKRZSA-N 316.365 2.131 30 50 DEEA CCc1ccc(S(=O)(=O)N/N=C(/C)c2ccncc2)cc1 15934436 PGIZTAIXJPAULP-ATVHPVEESA-N 303.387 2.347 30 50 DEEA CN(Cc1ccc(C#CC(C)(C)O)cc1)C[C@@H]1CCCN1C 670446874 WGFOQAPQQAMCKR-SFHVURJKSA-N 300.446 2.335 30 50 DEEA CC[C@H](CC#N)N[C@H](C)[C@H]1CN(C(=O)OC(C)(C)C)CCO1 585117456 DQRVFWXFMVUIKE-MGPQQGTHSA-N 311.426 2.293 30 50 DEEA C=CCCN1CC[C@@H](O)[C@]2(CCCN(C(=O)C3CCC3)C2)C1 1857682571 JPYOKPIIIJWEDD-SJLPKXTDSA-N 306.450 2.038 30 50 DEEA CC(C)c1noc([C@@H](/N=C(/O)CN(C)C)C2CCOCC2)n1 328614575 AKTXKVISRTXTSN-ZDUSSCGKSA-N 310.398 2.179 30 50 DEEA C#CCCC1(CCC(=O)N2CCC3(CCN(C)CC3)C2)N=N1 952879704 GMYUPRRULQEHDU-UHFFFAOYSA-N 302.422 2.286 30 50 DEEA N#Cc1cc(N2CCC(c3ncc(C(F)(F)F)[nH]3)CC2)ncn1 952992917 JPDLDYPQFRJICH-UHFFFAOYSA-N 322.294 2.474 30 50 DEEA C#C[C@H]1CCCN1C(=O)C(=O)N1CCC[C@H]1c1cccc(F)c1 2325765602 DJIODZKLCPHSIA-HOTGVXAUSA-N 314.360 2.113 30 50 DEEA C#CCCC1(CCNC(=O)[C@@H]2CCc3ccccc3[C@@H]2N)N=N1 2325900621 CEDIWUOJEOGPEK-CVEARBPZSA-N 310.401 2.331 30 50 DEEA N/C(=N\OC(=O)c1cccc(Br)c1)c1ccccn1 4170094 AUCOKWKWRCSSJX-UHFFFAOYSA-N 320.146 2.321 30 50 DEEA C=CCNS(=O)(=O)c1ccc(NC(=O)N(CC)CC)cc1 4840386 WLWIGQGXXPCROF-UHFFFAOYSA-N 311.407 2.025 30 50 DEEA CC(C)(C)N/C(O)=N/[C@H]1CCCC[C@H]1n1cc(C(C)(C)O)nn1 328606544 RYIQAEHMHGGAOG-NWDGAFQWSA-N 323.441 2.291 30 50 DEEA C#CCN1CCC(N[C@@H]2CCCN(Cc3cccs3)C2)CC1 820365094 QXLDKVXPOOAWCZ-QGZVFWFLSA-N 317.502 2.400 30 50 DEEA C#C[C@H](Cc1ccccc1)OC(=O)c1cnc2c(c1)ncn2C 170605061 GDUNOLKLAGRPQP-OAHLLOKOSA-N 305.337 2.370 30 50 DEEA Cc1ccc(S(=O)(=O)OCn2nnc3ccccc32)cc1 5415968 TXAKGWKXWSXBOD-UHFFFAOYSA-N 303.343 2.103 30 50 DEEA C=CCNS(=O)(=O)c1ccc(C(=O)N2CCCC[C@@H]2C)cc1 16606703 WIBCFSITHPYDQO-ZDUSSCGKSA-N 322.430 2.166 30 50 DEEA C#CCCC1(CCC(=O)N2CCC3(CC2)C[C@H]3C(=O)O)N=N1 952881493 OQRDGAFWPFKBGV-LBPRGKRZSA-N 303.362 2.055 30 50 DEEA C#CCCC1(CCC(=O)Nc2cnn([C@@H]3CCOC3)c2C)N=N1 952881543 NRMLTHQQOUSUHX-CYBMUJFWSA-N 315.377 2.447 30 50 DEEA CCn1cc([C@@H]2OCC[C@H]2CNc2nc(C)cc(C#N)n2)cn1 886071881 GUKQGXDMXPYTQZ-SWLSCSKDSA-N 312.377 2.063 30 50 DEEA CO[C@@H]1C[C@@H](COc2cccnc2)N(c2nccc(C)c2C#N)C1 886048188 PWHHLFNDILKKKK-GOEBONIOSA-N 324.384 2.329 30 50 DEEA C=CCNS(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1 4867124 VKCRBSNKXLHSRI-UHFFFAOYSA-N 316.382 2.403 30 50 DEEA CCC(=O)N1CCC(CNC=C2C(=O)CC(C)(C)CC2=O)CC1 100553004 ITQBNGMUUCIDGK-UHFFFAOYSA-N 320.433 2.067 30 50 DEEA CC1(C)OB(c2ccc([C@H](C#N)CC(=O)O)cc2)OC1(C)C 170004527 TWAOUGXRQZMSDF-LBPRGKRZSA-N 301.151 2.068 30 50 DEEA O/C(=N/CC[C@@H]1CCOC1)N1CCC[C@@](O)(C(F)(F)F)CC1 329534757 KZWCSXXHJYBOFM-YPMHNXCESA-N 324.343 2.106 30 50 DEEA CC#CC(=O)N[C@H](CC(=O)OC(C)C)c1ccccc1[N+](=O)[O-] 241719933 QQVVRVRDTLISIW-CYBMUJFWSA-N 318.329 2.117 30 50 DEEA C[C@@H]1CN(c2ccccc2C#N)C(=O)CN1CCCn1cccc1 426495547 ATGBYBCMTOEQNP-MRXNPFEDSA-N 322.412 2.487 30 50 DEEA C=CCN1C(=O)/C(=C/c2ccc(Cl)cc2)C(=O)NC1=S 296343 JDIFEOKOJPESSS-DHZHZOJOSA-N 306.774 2.153 30 50 DEEA CC(C)(C)OC(=O)c1cncc(B2OC(C)(C)C(C)(C)O2)c1 169969288 LJTZQZOLQCVMCV-UHFFFAOYSA-N 305.183 2.336 30 50 DEEA C=CCn1nnc(NC(=O)COc2cc(C)ccc2C(C)C)n1 10149028 CCCFXMRGSOFKIG-UHFFFAOYSA-N 315.377 2.308 30 50 DEEA O=C(O)[C@H](Cc1ccccc1)CN(O)C(=O)Cc1ccccc1 27748678 PONANXDRJJIGPG-MRXNPFEDSA-N 313.353 2.390 30 50 DEEA CN(C)Cc1ccccc1CNC(=O)N1CCC(C#N)CC1 60977450 LLLKLGPCKJVTKE-UHFFFAOYSA-N 300.406 2.193 30 50 DEEA Cc1ccc(-c2c(Cl)nc(C#N)n2S(=O)(=O)N(C)C)cc1 2526846 YXKMMRDKEKCERS-UHFFFAOYSA-N 324.793 2.038 30 50 DEEA biogenic,in-vitro CS[C@H]1CCCCN(C(O)=Nc2nccc(N(C)C)n2)C1 328588668 UXQVRJMGLRIJPF-NSHDSACASA-N 309.439 2.306 30 50 DEEA O=[S@]1CC[C@H](/N=C(/O)NC2(Cc3cccc(F)c3)CCC2)C1 330155004 NULVXTPINPDESN-FPTDNZKUSA-N 324.421 2.316 30 50 DEEA C=CC[C@@]1(CO)CCCN(C(=O)CCCn2ccnc2C)C1 91602806 LPAINGRGAQTBPP-QGZVFWFLSA-N 305.422 2.149 30 50 DEEA Cc1nc(C(=O)N2CCCC[C@H]2CCC(=O)O)ccc1C#N 299741907 HRKDIRBCESVHCV-ZDUSSCGKSA-N 301.346 2.121 30 50 DEEA CC1(C)OB(c2ccn3c(C(F)(F)F)nnc3c2)OC1(C)C 1857784406 VKLFGSSLHRKKJH-UHFFFAOYSA-N 313.088 2.047 30 50 DEEA C#CCCC1(CCNC(=O)c2c[nH]nc2-c2ccccn2)N=N1 2325887331 GYIDMBDDYDGCRO-UHFFFAOYSA-N 308.345 2.167 30 50 DEEA C#CCCC1(CCC(=O)N[C@@H]2C[C@H](CC(=O)O)C23CCC3)N=N1 2325901085 SZGBALSVKNDVNQ-CHWSQXEVSA-N 317.389 2.492 30 50 DEEA CC(C)NC(=O)NC[C@@H]1CCCN(Cc2ccccc2C#N)C1 67956228 ADCZGDFUKILONO-HNNXBMFYSA-N 314.433 2.478 30 50 DEEA C=CCN(Cc1cccc([N+](=O)[O-])c1)C(=O)[C@@H]1CC[C@H](N)C1 153844571 XGZUBSKOEVLUJQ-KGLIPLIRSA-N 303.362 2.237 30 50 DEEA C#CCCC1(CCC(=O)N2CC(C)(C)O[C@]3(CCOC3)C2)N=N1 952882890 YWLMPSLICIBLLT-MRXNPFEDSA-N 319.405 2.139 30 50 DEEA N#Cc1ccc(N2CCC3(CC2)C(=O)Nc2ccccc23)cn1 1875295057 PYNRXMQMKGBDSB-UHFFFAOYSA-N 304.353 2.444 30 50 DEEA Cc1nsc(N2CCN([C@@H](C)C(F)(F)F)CC2)c1C#N 253415492 KEXISPLWQRIMNZ-VIFPVBQESA-N 304.341 2.396 30 50 DEEA CCc1ccnc(C/N=C(/O)C(C)(C)S(=O)(=O)C2CC2)c1 328917209 RQTNYCTYZGCSCO-UHFFFAOYSA-N 310.419 2.456 30 50 DEEA C=C(C)[C@@H]1OCC[C@H]1CNC(=O)CCn1c(C)c(C)sc1=O 281628309 XJHSBWRFTKITAH-ZFWWWQNUSA-N 324.446 2.014 30 50 DEEA Cc1nnc([C@H](C)N2CC[C@@H](CNc3ccc(C#N)cn3)C2)o1 222201403 HHHWMYWHVLHECF-FZMZJTMJSA-N 312.377 2.140 30 50 DEEA Cc1cc(Br)cc(C(=O)N2CCN(C)C[C@H]2C#N)c1 170601088 MTAYNUHHBWZOHC-CYBMUJFWSA-N 322.206 2.037 30 50 DEEA COc1ccc([C@@H]2NC(=S)NC(C)=C2C(C)=O)c(OC)c1 16974781 DEZAPWFGQBGPCF-AWEZNQCLSA-N 306.387 2.086 30 50 DEEA C#CCCC1(CCNC(=O)Cn2cnc(-c3ccccc3)n2)N=N1 2325887436 RIOGFEZWFWTMHO-UHFFFAOYSA-N 322.372 2.027 30 50 DEEA C#CCCC1(CCNC(=O)[C@@H]2CCN[C@@H]2c2ccccc2)N=N1 2325900891 MYNIXNNVFZTQIQ-HZPDHXFCSA-N 310.401 2.419 30 50 DEEA C=CCN(Cc1ccccc1OC)C(=O)[C@H](NC(C)=O)C(C)C 55340868 AXEVEKIZVWCJLE-QGZVFWFLSA-N 318.417 2.371 30 50 DEEA N#Cc1ccc(OCC(=O)N2C[C@@H](C(=O)O)c3ccccc32)cc1 299745494 ZPCQPDCICBRYFC-OAHLLOKOSA-N 322.320 2.152 30 50 DEEA CCc1oc(C(=O)N2CCN(c3ccc(C#N)nc3)CC2)cc1C 170618622 PFRIQKUJZFMSTO-UHFFFAOYSA-N 324.384 2.380 30 50 DEEA C[C@H](NC(=O)CNc1ccc(C#N)cc1)c1cc2n(n1)CCCC2 585126712 GQBPUKJXNSLUBM-ZDUSSCGKSA-N 323.400 2.380 30 50 DEEA CCCN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)c1ccc(C#N)cc1)C2 219480804 YQJJQLDAYQBISX-CVEARBPZSA-N 311.385 2.031 30 50 DEEA Cc1cc(C)c(C#N)c(N[C@H]2C[C@H]3CO[C@H](C(C)C)CN3C2)n1 1857711949 AEQNTSPKFABQLG-ZOBUZTSGSA-N 314.433 2.480 30 50 DEEA O=C(O)[C@@H](Cc1ccccc1)CN(O)C(=O)Cc1ccccc1 27748688 PONANXDRJJIGPG-INIZCTEOSA-N 313.353 2.390 30 50 DEEA C[C@]1(O)CCCN(/C(O)=N/CCOc2ccc(C#N)cc2)CC1 328588285 AYNGDXWGJGVPMT-KRWDZBQOSA-N 317.389 2.088 30 50 DEEA CN1CC[C@@H](C/N=C(/O)c2cccnc2O)[C@@H]1c1cccnc1 328628302 NNHIBLHGDDXJPY-ZFWWWQNUSA-N 312.373 2.180 30 50 DEEA C=CC[C@]1(C(=O)O)CCCN(Cc2cnc(N(C)C)s2)C1 91505386 XEWMCROAEKNJHG-HNNXBMFYSA-N 309.435 2.452 30 50 DEEA C[C@@H]1[C@@H](C(=O)N2CCO[C@@H](c3cccc(C#N)c3)C2)C1(F)F 408230476 BGZRGBVINUTOIC-HONMWMINSA-N 306.312 2.359 30 50 DEEA Cc1nc([C@@H]2CCn3nccc3C2)n(-c2ccc(C#N)cc2)n1 1857680464 OAFUNIYPMWXPER-CQSZACIVSA-N 304.357 2.374 30 50 DEEA C=C(Cl)C[C@@H](NS(=O)(=O)c1ccc(C)c(C)c1)C(=O)O 863420295 JCDAKAUSDFMZSK-GFCCVEGCSA-N 317.794 2.178 30 50 DEEA N#C[C@@H]1CCCC[C@@H]1NC(=O)Nc1cnccc1-n1cccn1 1875321504 KYTIPVNABGFBFH-STQMWFEESA-N 310.361 2.471 30 50 DEEA C#C[C@@]1(O)CCC[C@H](NC(=O)Nc2cnc(F)c(Cl)c2)C1 2325781845 UQDVZWLFLMVUPD-LKFCYVNXSA-N 311.744 2.303 30 50 DEEA Cc1cc(=N[C@@H]2CCOC3(CCOCC3)C2)[nH]c(C)c1C#N 2356142162 HAVFOAZNVQBHOO-CQSZACIVSA-N 301.390 2.132 30 50 DEEA C=CCN(Cc1ccccc1OC)C(=O)CCCn1cncn1 55225077 WREIEIUPVUSMRG-UHFFFAOYSA-N 314.389 2.282 30 50 DEEA N#Cc1ccc(CN(CC(F)(F)F)C(=O)[C@@H]2CCOC2)cc1 247660312 SAHNKGNAAZZARS-CYBMUJFWSA-N 312.291 2.486 30 50 DEEA C#CCC(C)(C)C(=O)N1CC(N(CC)C(=O)C(C)(C)CC#C)C1 253428728 KPVLSLRSANMBOM-UHFFFAOYSA-N 316.445 2.145 30 50 DEEA Cc1ccccc1/C(O)=N/[C@H](C(=O)N1[C@H]2COC[C@H]1C2)C(C)C 329068116 MHGPAPNTMJOLDE-FMKPAKJESA-N 316.401 2.324 30 50 DEEA CC1(C)C[C@@H]1NC(=O)[C@H]1CCN(c2ccc(C#N)cc2F)C1 285957511 JDBBOTLCIPEKQZ-WFASDCNBSA-N 301.365 2.438 30 50 DEEA CC1(C)OB(c2cc(Cn3cccn3)ccc2F)OC1(C)C 169977463 UBOWOPWZMCKBEM-UHFFFAOYSA-N 302.158 2.370 30 50 DEEA CN1CC[C@@H](C/N=C(/O)Nc2cccnc2)[C@@H]1c1cccnc1 328620901 HJVQHMVHOVFXMS-HOCLYGCPSA-N 311.389 2.496 30 50 DEEA CC(=O)N1C[C@H](Nc2cccc(C#N)n2)CC[C@@H]1C(F)(F)F 886060660 ZSKLRJQAEIEPIJ-VXGBXAGGSA-N 312.295 2.307 30 50 DEEA Cc1nc(CN)cc(N2CCC(C#N)(c3ccccc3)CC2)n1 67689129 UNQXDGSHHUBMGD-UHFFFAOYSA-N 307.401 2.306 30 50 DEEA C#Cc1cccc(NC(=O)C(=O)N[C@@H](C)CNc2ccccc2)c1 189622071 DEPVECAHMIXWPJ-AWEZNQCLSA-N 321.380 2.223 30 50 DEEA Cc1ccc(S(=O)(=O)N/N=C/c2ccc3c(c2)OCO3)cc1 94388 GQMWQUPBZQHZED-CXUHLZMHSA-N 318.354 2.036 30 50 DEEA CCOC(=O)CC(=O)CSc1nc(C)c(C(C)=O)cc1C#N 2217373 RPADVVUEHSHNTQ-UHFFFAOYSA-N 320.370 2.079 30 50 DEEA CO[C@H]1CC[C@H]1CC(=O)N1CCN(c2ccc(C#N)cc2)CC1 2325804827 UUDPENWIHLZMLJ-RDJZCZTQSA-N 313.401 2.022 30 50 DEEA N#Cc1cc(C(=O)NCCc2ccn(-c3ccccc3)n2)ccn1 355436586 AIBPGKOBVDZFFR-UHFFFAOYSA-N 317.352 2.111 30 50 DEEA N#Cc1nccnc1N1Cc2ccccc2[C@H](n2cccn2)C1 361828222 FPNSSYISRMUCOQ-MRXNPFEDSA-N 302.341 2.154 30 50 DEEA C[C@]1(O)CCOC[C@@H]1[C@H]1CCCN1c1cccc(F)c1C#N 284524953 JGZVRQHKBDUMST-XYPHTWIQSA-N 304.365 2.454 30 50 DEEA COc1ccc(C(=O)N2CCN([C@@H]3CC[C@H](C#N)C3)CC2)cc1 278625597 NQCKOTMWCGPDRD-GOEBONIOSA-N 313.401 2.145 30 50 DEEA COc1ccc([C@@H]2C(C(C)=O)=C(C)Nc3ncnn32)cc1OC 13124890 LRJYNNMGVQTTRS-OAHLLOKOSA-N 314.345 2.173 30 50 DEEA N#Cc1cccc(CNc2ccc([C@H]3CC(=O)NC(=O)N3)cc2)c1 864041510 NYIWMLGZIJTJIK-MRXNPFEDSA-N 320.352 2.441 30 50 DEEA N#Cc1cnn2c(=O)nc(SCc3cc(Cl)cs3)[nH]c12 2325863677 SMHVUJMTCLFGPZ-UHFFFAOYSA-N 323.790 2.296 30 50 DEEA CN1CC[C@@H](N2CCC(/N=C(/O)C(C3CC3)C3CC3)CC2)C1=O 329163135 GFSONZJKEKRSRK-OAHLLOKOSA-N 319.449 2.074 30 50 DEEA CO[C@](C)(/C(O)=N/C1CCN(C[C@H]2CCOC2)CC1)C1CC1 329672922 SRBICTGQRQUDRJ-DYVFJYSZSA-N 310.438 2.259 30 50 DEEA C/N=C(/NC[C@H]1CCOC1)NCC12CC3CC(CC(C3)C1)C2 262567942 MHSFISUGBTVYAT-ZZFFKQLHSA-N 305.466 2.404 30 50 DEEA CN(C)C(=NCCCc1nc(-c2ccc(F)cc2)no1)N(C)C 240786100 IAJNYSOWIANRHE-UHFFFAOYSA-N 319.384 2.288 30 50 DEEA COc1cccc(N2CCN(c3nccnc3C#N)CC2(C)C)c1 670464119 JOSVWRHDBRBGAV-UHFFFAOYSA-N 323.400 2.462 30 50 DEEA C=CCNC(=O)c1nnn(-c2ccc(OC)cc2)c1CCC 16623142 FXSNFRGKEXLPKP-UHFFFAOYSA-N 300.362 2.144 30 50 DEEA CCOC(=O)CC(=O)CSc1nc(C)c(C)c(C)c1C#N 2262065 CTENKSJHDHBASZ-UHFFFAOYSA-N 306.387 2.493 30 50 DEEA C#CCCC1(CCC(=O)NCCC23CCCN2CCC3)N=N1 2325891467 ILXDDRDHPIRMAC-UHFFFAOYSA-N 302.422 2.477 30 50 DEEA CCCC(=O)C1=C(NC(C)C)CC(C)(C)[C@H](C(=O)OC)C1=O 100319115 BUGFFCBXCOJZGR-AWEZNQCLSA-N 309.406 2.396 30 50 DEEA N#Cc1c(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)sc2c1CCC2 102980525 CLCLLWZMEUUPMJ-QYAIJTBZSA-N 310.378 2.420 30 50 DEEA N#Cc1ccnc(C(=O)N2C[C@@H](O)C[C@H]2c2cccc(F)c2)c1 348260431 NMEGWROXHDTVKC-HOCLYGCPSA-N 311.316 2.040 30 50 DEEA CCn1cc(/C(O)=N/[C@@H](c2nc(C)no2)C2CCOCC2)cn1 328610659 ISDPXGFIHLHBFY-CYBMUJFWSA-N 319.365 2.067 30 50 DEEA O=C(O)[C@@H]1CC[C@H](/C(O)=N/C[C@H]2CCC3(CCCCC3)O2)O1 330014967 BHFPNESGBHFDQO-UPJWGTAASA-N 311.378 2.457 30 50 DEEA N#Cc1c[nH]c(C(=O)N2CCO[C@H](c3ccc(F)cc3F)C2)c1 187109881 KTMJLLNGKIXGNZ-HNNXBMFYSA-N 317.295 2.378 30 50 DEEA CC[C@H](CC#N)N[C@@H](C)[C@H]1CN(C(=O)OC(C)(C)C)CCO1 585117454 DQRVFWXFMVUIKE-BFHYXJOUSA-N 311.426 2.293 30 50 DEEA CC1(C)OB(c2ccc(C(F)(F)F)c(CO)c2)OC1(C)C 202385759 CBZRDEAELKLPLG-UHFFFAOYSA-N 302.101 2.497 30 50 DEEA CC(=O)N(C[C@@H]1CCCN1C(O)=Nc1cncc(C)c1)C1CC1 328623959 CFAMHHYRLDQHJN-INIZCTEOSA-N 316.405 2.411 30 50 DEEA Cc1cncc(C/N=C(/O)[C@@H]2CCO[C@H]2c2ccnn2C)c1 328624999 KFURLNIVYAQQEO-UKRRQHHQSA-N 300.362 2.358 30 50 DEEA C=CCNC(=O)[C@@H]1CC=CC[C@H]1C(=O)NCCc1ccccc1 2894557 WZLISVKYLHLYFT-IAGOWNOFSA-N 312.413 2.230 30 50 DEEA COc1ccc(C(=O)C[n+]2cn(N)c3cc(C)c(C)cc32)cc1 2912411 VHIATQQYYPSEKJ-UHFFFAOYSA-N 310.377 2.151 30 50 DEEA CC1=C(C(=O)OCCC#N)[C@@H](c2ccccc2Cl)NC(=O)N1 4113706 FNFIPRUVEKGLDI-CYBMUJFWSA-N 319.748 2.425 30 50 DEEA COC(=O)c1nc(CCNc2ccc(C#N)c(C)n2)sc1C 1615587892 UWJZSDVXNUMLPV-UHFFFAOYSA-N 316.386 2.468 30 50 DEEA C=CCNS(=O)(=O)c1ccc(C(=O)N2CCC(C)CC2)cc1 16606785 MJOFXWLAQVXRRX-UHFFFAOYSA-N 322.430 2.023 30 50 DEEA Cc1c(Cl)cnc(NC[C@@H](C(=O)O)C2CCOCC2)c1C#N 863735306 TXKMKEMIMFUSGY-GFCCVEGCSA-N 323.780 2.454 30 50 DEEA COc1cccc2c(C(=O)N[C@@H]3CCCN(O)C3=O)csc12 1875317430 XJSJQONKIKMYBR-LLVKDONJSA-N 320.370 2.020 30 50 DEEA C#CCCC1(CCC(=O)N[C@H]2C[C@H](N(C)C)C23CCC3)N=N1 1875382410 ZUOOVWNZSRBWEX-KBPBESRZSA-N 302.422 2.331 30 50 DEEA CO[C@H]1CCN(C(=O)N=c2[nH]c(C)c(C#N)s2)[C@@H](C2CC2)C1 2325810483 NCLUDJRAHXFWGP-NWDGAFQWSA-N 320.418 2.166 30 50 DEEA COC(=O)CC1CCN(C(=O)NCc2ccc(C#N)s2)CC1 422208883 AIHTWPSQIOYKQO-UHFFFAOYSA-N 321.402 2.104 30 50 DEEA Cc1nc2c(s1)CCC[C@@H]2C/N=C(/O)C[C@@H]1N=C(O)N=C1O 328644424 ZHRHMLGWVRXRAY-BDAKNGLRSA-N 322.390 2.471 30 50 DEEA Cc1ccccc1[C@H]1CCN(CCNC(=O)c2cc(C#N)c[nH]2)C1 299790842 BPIMHTARZABWLH-INIZCTEOSA-N 322.412 2.414 30 50 DEEA CCC(C#N)(CC)c1nc(-c2cc(C)c(C(=O)O)nc2O)no1 1615000899 GNNYJSPIWDRQLX-UHFFFAOYSA-N 316.317 2.425 30 50 DEEA C=CCOc1ccccc1CN1CCC(=O)N(CC=C)CC1 12123529 SUFFWOCBJVBPPA-UHFFFAOYSA-N 300.402 2.472 30 50 DEEA O=[N+]([O-])c1ccccc1/C=N/N1CCN(c2ccccn2)CC1 100562614 PURCLPLAJBDPSN-QGOAFFKASA-N 311.345 2.146 30 50 DEEA Cc1n[nH]c(C)c1CCN1CCN(c2ccccc2C#N)CC1 299784864 JUPYUTJYNCTCSP-UHFFFAOYSA-N 309.417 2.263 30 50 DEEA C=CCc1cc(C(=O)N[C@H](C)c2ncnn2C)ccc1OC 584902565 INTDCECUIPBRLI-LLVKDONJSA-N 300.362 2.043 30 50 DEEA CN(C(=O)c1ccc(C#N)cn1)c1ncccc1Br 170075477 GWMAIQBTKTUIJP-UHFFFAOYSA-N 317.146 2.387 30 50 DEEA CC[C@@H](CC#N)NC(=O)C=C(Br)Br 585135539 POWONWOCBGEMRH-LURJTMIESA-N 309.989 2.426 30 50 DEEA Brc1ccc(OCC#CCN2CCOCC2)cc1 16623031 GSGXMMQEFXRIBN-UHFFFAOYSA-N 310.191 2.164 30 50 DEEA COc1cc(CCN=C2NCC3(CCCC3)N2)cc(OC)c1 2325864027 DUILPUZAAVQCIF-UHFFFAOYSA-N 303.406 2.108 30 50 DEEA CN(C)C[C@H](c1ccccc1)N(C)C(=O)c1cc(C#N)cn1C 215328345 CJUJJPBATDSPKD-QGZVFWFLSA-N 310.401 2.272 30 50 DEEA N#Cc1cnc(N2CCC([C@@H](O)c3ccc(F)cc3)CC2)cn1 124219180 VEOXRDTYBOPQRS-KRWDZBQOSA-N 312.348 2.437 30 50 DEEA N#Cc1cncc(N2CCCN(C(=O)Oc3ccccc3)CC2)n1 496279682 ZPQILOFXYVMQGL-UHFFFAOYSA-N 323.356 2.059 30 50 DEEA C=CCn1c(CNC)nnc1SC[C@H](O)c1ccccc1 426691142 GACCOVSYUUJWNP-ZDUSSCGKSA-N 304.419 2.009 30 50 DEEA C#CCn1cc(CNc2cc(C)nc(-c3ccccn3)n2)cn1 809338885 MZCYJVOXDCVKGK-UHFFFAOYSA-N 304.357 2.289 30 50 DEEA C[C@@H](Cn1cccn1)NCC#Cc1cnn(-c2ccccc2)c1 2325860242 ACQBCGHQYVAADD-INIZCTEOSA-N 305.385 2.099 30 50 DEEA N#Cc1cc2c([nH]c1=O)CCC/C2=N\Nc1ccc([N+](=O)[O-])cc1 4946865 TVTASQJNRAZWOW-HMMYKYKNSA-N 323.312 2.307 30 50 DEEA CC1(C)OC(=O)CC[C@]2(C)[C@H]3CCC(=O)O[C@@]3(C)C[C@@H]3O[C@@]312 101141926 HTSGPHPZSYMWBH-VVKPGGIYSA-N 308.374 2.362 30 50 DEEA C=C(C)[C@@H]1CC=C(CN2CCCN(C(=O)COC)CC2)CC1 65421603 KEMMQMFTELGYLK-QGZVFWFLSA-N 306.450 2.470 30 50 DEEA N#Cc1ccccc1/C=C/C(=O)N1CCN[C@@H](c2ccncc2)C1 374390338 VEQGOLYCLMNVTK-DUMMIQTOSA-N 318.380 2.140 30 50 DEEA N#Cc1ccccc1NC(=O)CN1CCN(c2ccccc2)CC1 55554895 CWHZZCOUGLQMGC-UHFFFAOYSA-N 320.396 2.319 30 50 DEEA Cc1cc(C)n(C[C@H]2CN(c3snc(C)c3C#N)CCO2)n1 328810711 MPDMIOHHEOBAJM-CYBMUJFWSA-N 317.418 2.042 30 50 DEEA N#Cc1c[nH]c(C(=O)N2CCC([C@H](O)c3ccccc3)CC2)c1 365848300 ZBABSXSLVHDHHS-QGZVFWFLSA-N 309.369 2.472 30 50 DEEA Cc1ccc([C@H](CNC(=O)Nc2ccc(C#N)nc2)N(C)C)o1 96159850 BXOLELYALVWCPE-AWEZNQCLSA-N 313.361 2.279 30 50 DEEA C[C@@H](Sc1cc(C#N)ccn1)C(=O)NC(=O)NC(C)(C)C 298607001 PXTHRBDBLABZPH-SECBINFHSA-N 306.391 2.058 30 50 DEEA [N-]=[N+]=Nc1ccccc1COC(=O)NCCCC[C@H](N)C(=O)O 585672039 PGNICAOCNIVZRV-NSHDSACASA-N 321.337 2.437 30 50 DEEA COc1ccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1 47699 RTARYTGUYUAXBK-LFIBNONCSA-N 304.371 2.316 30 50 DEEA CC(=O)/C(C(=O)c1ccccc1)=C(/N)NC(=O)c1ccccc1 100400718 ROQYOTHSLQNQSG-BMRADRMJSA-N 308.337 2.059 30 50 DEEA Cc1cc(C)c(C#N)c(NC[C@@H]2CCO[C@H]2c2cnn(C)c2)n1 591193143 TYVUZJSUGAWMOP-XJKSGUPXSA-N 311.389 2.493 30 50 DEEA CCC1(CC)[C@H](NC(=O)[C@]2(C#N)[C@@H](C#N)C2(C)C)C[C@H]1OC 888099455 KOHJHMKBIXRMCC-ZBYUQBLASA-N 303.406 2.386 30 50 DEEA N#Cc1ccccc1C(=O)N1CCC[C@]2(CCc3c[nH]nc32)C1 2356135209 TXNCONYCIGSMRC-SFHVURJKSA-N 306.369 2.402 30 50 DEEA C[C@H](C(=O)Nc1ccc(C#N)cc1)N1C(=O)c2ccccc2C1=O 3222376 MEPGRIRTCUOARN-LLVKDONJSA-N 319.320 2.181 30 50 DEEA C[C@H]1CC[S@@](=O)CCN1C(=O)Nc1ccc(F)cc1C#N 225681804 ZXBVPTYWFUZBLS-CHNSCGDPSA-N 309.366 2.072 30 50 DEEA COC(=O)c1ccc(COc2ccc(/C=N/O)cc2OC)o1 100639510 JRQXYLHJFNQJQN-LZYBPNLTSA-N 305.286 2.462 30 50 DEEA CO[C@H]1C[C@@H](CO)N(c2ccc(C#N)c(C(F)(F)F)c2)C1 314348343 PKZNQFKOYUQMHV-RYUDHWBXSA-N 300.280 2.163 30 50 DEEA OCc1cn([C@@H]2CCCC[C@@H]2NC(O)=Nc2ccsc2)nn1 328603511 GHJIBNIPVVVCDB-QWHCGFSZSA-N 321.406 2.151 30 50 DEEA CCc1c(C)sc(NC(=O)c2n[nH]cc2[N+](=O)[O-])c1C#N 6412686 BSMFMMYAHMHMDX-UHFFFAOYSA-N 305.319 2.374 30 50 DEEA Cc1cncc(CN2CCN(c3snc(C)c3C#N)CC2)c1 289378738 CCSSKTZPCJKVJH-UHFFFAOYSA-N 313.430 2.349 30 50 DEEA N#Cc1cc2n(n1)CCN(Cc1c[nH]nc1-c1cccc(F)c1)C2 826805563 ASAKYSULZQMQRH-UHFFFAOYSA-N 322.347 2.300 30 50 DEEA CN1CCN(c2nccnc2C#N)C[C@H]1c1ccccc1Cl 377138014 CBHQUHHFZKYCTK-HNNXBMFYSA-N 313.792 2.495 30 50 DEEA COc1cc(OC)cc(C(=O)O/N=C(\N)c2cccc(C)c2)c1 6815691 DGXINPJSMQYSBL-UHFFFAOYSA-N 314.341 2.490 30 50 DEEA CCO[C@@H]1CCCN([C@@H]2CCN(c3ccc(C#N)cc3)C2=O)C1 114750373 ASLFUHFRWJKANX-IAGOWNOFSA-N 313.401 2.164 30 50 DEEA COc1cc(/C=C/C(=O)c2cnn(C)c2)cc(OC)c1OC 6925506 TUYHJHQXOQDIHO-AATRIKPKSA-N 302.330 2.342 30 50 DEEA CC1(C)CN(C(=O)[C@H](C#N)Cc2ccc(C#N)cc2)CCCO1 366343269 ROOLJOIJORAOGE-INIZCTEOSA-N 311.385 2.268 30 50 DEEA COc1nccc(N[C@@H](c2ccccn2)[C@H]2C[C@H](O)C2)c1C#N 222521044 CZZNLPSFIRWQQR-BFQNTYOBSA-N 310.357 2.281 30 50 DEEA COc1ccc(CN2CCCn3nc(C#N)cc3C2)cc1F 670470890 PCYBVRKMWVUPAA-UHFFFAOYSA-N 300.337 2.308 30 50 DEEA CN(Cc1ccccn1)[C@H]1CCCN(c2cnc(C#N)cn2)CC1 275469309 AKOXDYODBNMEGP-KRWDZBQOSA-N 322.416 2.234 30 50 DEEA CO[C@H]1CCN([C@H]2CCC[C@H]2NCc2cc(C#N)ccc2F)C1 886082506 JLDKPDKAKXBOSM-JQHSSLGASA-N 317.408 2.429 30 50 DEEA N#Cc1ccc(N2C[C@H]3OCCN(Cc4ccccc4)[C@@H]3C2)nc1 110682198 TZJZMUHFRLOCKJ-QZTJIDSGSA-N 320.396 2.043 30 50 DEEA C#CCOC(=O)CCN1C(=O)c2cccc3cccc(c23)C1=O 4070876 VHTAGUCWYYOROP-UHFFFAOYSA-N 307.305 2.002 30 50 DEEA CC1(C)OB(c2cc(F)nc(Br)c2)OC1(C)C 170002826 FDTPZVPRWWGWPZ-UHFFFAOYSA-N 301.952 2.282 30 50 DEEA C=C(C)COc1ccc(C(=O)NC[C@@H](C)n2cncn2)cc1 55254192 GKARJRVYBWMWTL-CYBMUJFWSA-N 300.362 2.224 30 50 DEEA COCc1cc(N2CCO[C@@H](C#N)C2)c2cc(F)ccc2n1 357236605 KTDMGGFAWYUXKM-ZDUSSCGKSA-N 301.321 2.249 30 50 DEEA C#CCOc1ccc([C@@H]2CC(=O)Nc3[nH]nc(C)c32)cc1OC 35171185 UVFHOOGAEYIUFI-LBPRGKRZSA-N 311.341 2.213 30 50 DEEA COc1ccc(OC)c(-c2c(C#N)c(N)nc(OC)c2C#N)c1 19300849 TXMQQGURAHUDGN-UHFFFAOYSA-N 310.313 2.100 30 50 DEEA N#Cc1cc(CN2CCC[C@@H]2[C@@H]2COCC[C@@H]2O)ccc1F 331972753 RUTBIGVGEMTRPL-UAGQMJEPSA-N 304.365 2.059 30 50 DEEA COc1ccc2oc(=O)c(C(=O)C[n+]3cccc(C)c3)cc2c1 2956290 FNVZLZWRYKXZDY-UHFFFAOYSA-N 310.329 2.280 30 50 DEEA Cc1oc(NC(=O)[C@H](C)N2C[C@H](C)O[C@@H](C)C2)c(C#N)c1C 229079489 UZMCPQMTNSEYQN-NHCYSSNCSA-N 305.378 2.204 30 50 DEEA CCn1cc([C@H]2OCC[C@@H]2/C(O)=N/C[C@@H](C2CC2)N(C)C)cn1 328638402 WIIIPCUYOLHHCH-HRCADAONSA-N 320.437 2.277 30 50 DEEA CC(O)=Nc1ccn([C@@H]2CCN(/C(O)=N/Cc3ccco3)C2)n1 328629553 OYZDXBZDUHBHQR-GFCCVEGCSA-N 317.349 2.445 30 50 DEEA N#Cc1cc(NCc2nnc3n2CCCCC3)ccc1[N+](=O)[O-] 165133333 MTYRWSSXMUAQNF-UHFFFAOYSA-N 312.333 2.396 30 50 DEEA Cc1cc(C)c2nc(C3CC3)cc(C(=O)N[C@H](C#N)CO)c2c1 597741253 NGTBJWIMLAPVSO-CYBMUJFWSA-N 309.369 2.343 30 50 DEEA C=CCNc1ncnc2sc(C(=O)N[C@H](C)COC)c(C)c12 15000984 GVDYXYXJGVPQFO-SECBINFHSA-N 320.418 2.362 30 50 DEEA Cc1cc(O)ncc1C(=O)N1CCO[C@@H](c2cccc(C#N)c2)C1 371362313 VLEYEDATIVWWNB-MRXNPFEDSA-N 323.352 2.181 30 50 DEEA CC/N=C(/NCC)S[C@@H]1CC(=O)N(c2ccccc2)C1=O 17995652 DKBZJNNWRKMSPV-GFCCVEGCSA-N 305.403 2.037 30 50 DEEA C#CCCC1(CCC(=O)N[C@@H]2CCc3c(cnn3CC)C2)N=N1 2325892773 BHMGBBYRIYDMEV-CQSZACIVSA-N 313.405 2.232 30 50 DEEA C=CCn1cc(CN[C@@H](Cc2ccccc2)C(=O)OC)c(C)n1 55413214 MDJMJMWAPRHNHM-KRWDZBQOSA-N 313.401 2.251 30 50 DEEA C=C(Br)CN1CC[C@@H]2[C@@H](CCC(=O)N2C2CC2)C1 241447076 NQZNDMZPKQGOGP-WCQYABFASA-N 313.239 2.370 30 50 DEEA C=CCn1c(SCC(N)=O)nnc1-c1cccc(Cl)c1 5477905 NHTAREVXQFXHOV-UHFFFAOYSA-N 308.794 2.362 30 50 DEEA N#Cc1ccc(NC[C@H]2CC(=O)N(CCc3ccccc3)C2)cn1 131288247 YWBLNLFELPIHRR-MRXNPFEDSA-N 320.396 2.456 30 50 DEEA Cn1ccc(S(=O)(=O)Nc2scc(C(C)(C)C)c2C#N)n1 864090032 YHDKFRWQSGXASU-UHFFFAOYSA-N 324.431 2.452 30 50 DEEA CC(=O)Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1[N+](=O)[O-] 170003245 HXXGSOGHLGTGGQ-UHFFFAOYSA-N 305.139 2.026 30 50 DEEA CC(=O)N1CC[C@H](NCc2cc(C#N)n(C)c2)c2ccccc21 365144182 XYLZPEZKTOQPKV-KRWDZBQOSA-N 308.385 2.484 30 50 DEEA N#Cc1cc(Cl)ccc1N1CC[C@@H](c2cc(O)nc(N)n2)C1 600879840 KIATYJVXDTZNOH-SECBINFHSA-N 315.764 2.283 30 50 DEEA Cc1ccc(N2CCC(N(C)c3cccnn3)CC2)nc1C#N 302799215 RWCDKMSHWLQQSE-UHFFFAOYSA-N 308.389 2.157 30 50 DEEA N#Cc1ccnc(C(=O)N2C[C@@H](O)C[C@H]2c2ccc(F)cc2)c1 348254898 GFXWSIUTJJNUEU-HOCLYGCPSA-N 311.316 2.040 30 50 DEEA N#Cc1c(-c2cnc(N)nc2)cc(-c2cccc(F)c2)nc1N 67675802 IRSSRNLTIOYJPT-UHFFFAOYSA-N 306.304 2.381 30 50 DEEA N#Cc1c(CN2CCC[C@H](c3nc[nH]n3)C2)cn2ccccc12 374541342 MBRUHONKQPVWDE-ZDUSSCGKSA-N 306.373 2.309 30 50 DEEA COC(=O)c1[nH]c2ccccc2c1B1OC(C)(C)C(C)(C)O1 198067129 VIRKGLUEBJNUER-UHFFFAOYSA-N 301.151 2.254 30 50 DEEA CC[C@H](C)OCC(=O)N1CC[C@H](n2ccc(N=C(C)O)n2)C1 328614410 VZFGBRVJYYLHEN-AAEUAGOBSA-N 308.382 2.080 30 50 DEEA C=C(C)C(=O)NCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1 1875390014 JLXFNZCGPTVBNA-UHFFFAOYSA-N 301.195 2.178 30 50 DEEA CO[C@@H]1C[C@@H](COc2cccnc2)N(c2ccc(C#N)cn2)C1 1775957010 TTZMXAOAQRLGCR-GOEBONIOSA-N 310.357 2.021 30 50 DEEA C[C@@H]1CN(CCOCCOc2ccccc2C#N)C[C@@H](C)O1 20639392 JCQKHYUDESUQGK-HUUCEWRRSA-N 304.390 2.063 30 50 DEEA CCNc1cc(OC)c(B2OC(C)(C)C(C)(C)O2)cc1[N+](=O)[O-] 170003399 PMLWJOJVZBIYAX-UHFFFAOYSA-N 322.170 2.334 30 50 DEEA CC[C@H]1COCCN1C(=O)c1cccc(C#CC(C)(C)O)c1 77440109 RATUEQCSYFDMOH-INIZCTEOSA-N 301.386 2.060 30 50 DEEA CO[C@@H]1CC[C@@H]2OCCN(c3nc4ncccc4cc3C#N)[C@H]2C1 596174154 IFUGNYOEFWGMNM-PMPSAXMXSA-N 324.384 2.274 30 50 DEEA C#CCNC(=O)[C@@H](C)Oc1cc(Br)cc(F)c1F 195211219 GFQUJXMYUKYWII-SSDOTTSWSA-N 318.117 2.244 30 50 DEEA C=CCOc1cccc(CN2C[C@@H]3COCC[C@]3(C(=O)O)C2)c1 1772711652 AZXRMWDMODMDBV-QAPCUYQASA-N 317.385 2.175 30 50 DEEA CCOC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cc(Cl)n1 169904833 JOOSYBYWNZTCQF-UHFFFAOYSA-N 311.574 2.211 30 50 DEEA CCc1n[nH]c(=S)n1/N=C/c1cc(OC)c(OC)c(OC)c1 8182955 NQSJIXVVLJOKMR-OVCLIPMQSA-N 322.390 2.411 30 50 DEEA CC[C@@H](C)OCC(=O)N1CC[C@@H](n2ccc(N=C(C)O)n2)C1 328614411 VZFGBRVJYYLHEN-DGCLKSJQSA-N 308.382 2.080 30 50 DEEA CC[C@H](C)n1nc(N/C(O)=N/[C@H](C)c2cnn(C)c2)cc1C 330681081 GAYSPLACKSFUEV-CMPLNLGQSA-N 304.398 2.983 30 50 DEEA CCn1c(NC(=O)c2cc(C)n(C)n2)nc2cc(C#N)ccc21 343921086 SYSXPIYDVISWQD-UHFFFAOYSA-N 308.345 2.222 30 50 DEEA C=C[C@](C)(CC)C(=O)NC1CCN(C(=O)c2ccncc2)CC1 134948807 BTPIIYYLHBGTSS-GOSISDBHSA-N 315.417 2.405 30 50 DEEA N#CC1(c2nc(-c3cc[nH]c4nccc3-4)no2)CCC(=O)CC1 2325873743 RWUDQCOHSZKXJR-UHFFFAOYSA-N 307.313 2.469 30 50 DEEA CN1CCC[C@H]1CCNC(=O)Nc1cc(F)c(C#N)cc1F 95518815 HAIQZCBCKGZVMO-NSHDSACASA-N 308.332 2.442 30 50 DEEA N#Cc1cccc(C(=O)Nc2cc3c(=O)[nH]cnc3cc2F)c1 183836061 NBNHXVLVVXYCCB-UHFFFAOYSA-N 308.272 2.186 30 50 DEEA N#C[C@]1(c2ccccn2)CCCN(C(=O)[C@H](O)c2ccccc2)C1 585113396 ZGURXWUGJXQEBE-IEBWSBKVSA-N 321.380 2.199 30 50 DEEA CCOC(=O)[C@H]1CCCN(c2ccc([N+](=O)[O-])cc2C#N)C1 6319029 CSEZEUWKFYKQJD-NSHDSACASA-N 303.318 2.246 30 50 DEEA C=CCn1c(=O)n(CC)c(=O)c2cc(Br)ccc21 9302742 PPPFKCKBQTWJPB-UHFFFAOYSA-N 309.163 2.132 30 50 DEEA C=CCN1CCN(C(=O)[C@@H](CC)Oc2ccccc2C)CC1 20572963 JSKQIOSISREQNI-MRXNPFEDSA-N 302.418 2.483 30 50 DEEA N#Cc1ccc(N2CCC(NCCc3ccc(O)cc3)CC2)nc1 95381060 TZPJUCGVWPVADN-UHFFFAOYSA-N 322.412 2.460 30 50 DEEA C=CCN(CC=C)S(=O)(=O)c1ccc(C)c(C(=O)O)c1C 184850187 UUJYTOQLSZHMSM-UHFFFAOYSA-N 309.387 2.364 30 50 DEEA COC(=O)C(C)(C)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1 169975080 RAGWTXRTMGSMRC-UHFFFAOYSA-N 304.195 2.436 30 50 DEEA in-vitro C=CCCC[C@H](NCCCS(C)(=O)=O)[C@]1(C)CCCO1 1616041445 SBGJZHMRVAKFFH-GJZGRUSLSA-N 303.468 2.305 30 50 DEEA C=CC[C@H]1C=CC[C@H](CC=C)N1C(=O)c1ccn2nnnc2c1 216467088 HXIMTDZUVAHEFA-GJZGRUSLSA-N 309.373 2.416 30 50 DEEA COC(=O)c1cc(N)c(Cl)c(B2OC(C)(C)C(C)(C)O2)c1 1772572676 WZVAPEUELOZXOQ-UHFFFAOYSA-N 311.574 2.008 30 50 DEEA CCn1cc([C@H]2OCCC[C@@H]2/N=C(/O)c2c[nH]c(C#N)c2)cn1 328619287 FQSVQEXHCDFHAU-LSDHHAIUSA-N 313.361 2.328 30 50 DEEA Cc1ccc(N=C(O)N[C@H]2CCCO[C@@H]2c2cnn(C)c2)cn1 328639255 WUUZHFGDIPTQMG-LSDHHAIUSA-N 315.377 2.179 30 50 DEEA C=CCO/N=C(\CCC)[C@@H]1C(=O)CC(C)(C)[C@@H](C(=O)OC)C1=O 100319562 MSNWHIVXIUIVPC-GXZKMCQRSA-N 323.389 2.319 30 50 DEEA biogenic,in-vitro CC(O)=Nc1ccn([C@@H]2CCN(C(=O)c3cccc(C)n3)C2)n1 328615791 ZIACTSJEVXDKFD-CYBMUJFWSA-N 313.361 2.282 30 50 DEEA O=C(O)c1ccccc1/C=N/NC(=S)NCc1ccccc1 112721 SWQYMTQAOQXQMR-WOJGMQOQSA-N 313.382 2.383 30 50 DEEA C#CCCC1(CCNC(=O)Cc2ccc3c(c2)CCOC3)N=N1 2325891366 BKZWLZSDBKDTDG-UHFFFAOYSA-N 311.385 2.384 30 50 DEEA C#CCCC1(CCC(=O)N=c2cc3cccnc3c(OC)[nH]2)N=N1 2325892851 KFUSQTGFKSVTCF-UHFFFAOYSA-N 323.356 2.355 30 50 DEEA CC/C(=N\N=C1/NC(=O)[C@H](CC(=O)O)S1)c1ccc(C)cc1 4844889 QTCDLRITKLUGQV-OOIIIRTPSA-N 319.386 2.171 30 50 DEEA Cc1nnc([C@@H](C)N2CC[C@@H](CNc3ccc(C#N)cn3)C2)o1 222201329 HHHWMYWHVLHECF-RISCZKNCSA-N 312.377 2.140 30 50 DEEA COC(=O)c1c(C)cc(B2OC(C)(C)C(C)(C)O2)cc1OC 642882855 FBSFCSJTAXYVFA-UHFFFAOYSA-N 306.167 2.089 30 50 DEEA CN(Cc1ncccn1)[C@H]1CCN(c2ccc(F)cc2C#N)C1 278855501 XUWKTWAKSMYLST-HNNXBMFYSA-N 311.364 2.198 30 50 DEEA CN1CCCC[C@@H](CNC(=O)NCc2ccc(C#N)c(F)c2)C1 599069919 CDEMUXIZAVLSDI-AWEZNQCLSA-N 318.396 2.228 30 50 DEEA CN(C(=O)C[C@@H](n1cccn1)C(F)(F)F)c1ccc(C#N)nc1 585114310 HWGANBGXZMPFED-GFCCVEGCSA-N 323.278 2.306 30 50 DEEA C#CCCC1(CCC(=O)N2CC3CC2(c2nnc(C)o2)C3)N=N1 888096460 VXWZTBQLCVFPJT-UHFFFAOYSA-N 313.361 2.181 30 50 DEEA CCc1nccn1S(=O)(=O)c1nc(C)c(Cl)c(C)c1C#N 6668704 VJGPBUSFVQZKJN-UHFFFAOYSA-N 324.793 2.219 30 50 DEEA CSc1nc2n(n1)[C@H](c1ccccn1)C1=C(CCCC1=O)N2 4412228 KQAGREZSHNOYST-CYBMUJFWSA-N 313.386 2.417 30 50 DEEA N#CCC(=O)N1CCN(Cc2ccc(Br)cc2)CC1 225402941 GXDDGJHUOIFHIK-UHFFFAOYSA-N 322.206 2.007 30 50 DEEA N#Cc1ccc(OCC(=O)N2CC[C@H](Oc3cccnc3)C2)cc1 135785068 JZOQWLZCPNMGKM-KRWDZBQOSA-N 323.352 2.012 30 50 DEEA Cc1cnc(C/N=C(/O)[C@H]2CCO[C@@H]2c2cnn(C)c2)s1 328616614 BWBKWWNGNFBROA-WCQYABFASA-N 306.391 2.419 30 50 DEEA Cc1ccccc1N1CCN(C(=O)c2ccccc2C#N)CC1=O 82107034 HROBZLXEHVWBMK-UHFFFAOYSA-N 319.364 2.356 30 50 DEEA Cc1cc(C(F)(F)F)nn1CC(=O)N(CC#N)c1ccccn1 585125528 WMFXSARFBCUSDU-UHFFFAOYSA-N 323.278 2.162 30 50 DEEA C#CCOc1ccc(NC(=O)[C@@H](c2cscn2)N(C)C)cc1 1615586095 IIWVWAMEQZIOHQ-OAHLLOKOSA-N 315.398 2.397 30 50 DEEA CNc1cc(N2CCC[C@H]2CNc2cccc(CC#N)n2)ncn1 1857527260 ZJYIRAIAEQZAQW-AWEZNQCLSA-N 323.404 2.060 30 50 DEEA N#CC1(CNC(=O)N[C@@H]2CCN(c3ccccc3F)C2)CCC1 419517057 WBKWAJVRWTWNJW-CYBMUJFWSA-N 316.380 2.397 30 50 DEEA Cn1cc(C[N@]2C[C@@H]2COc2cc(Cl)cc(C#N)c2)cn1 1875378470 DNGBUICJWAAODI-JLTOFOAXSA-N 302.765 2.208 30 50 DEEA Cc1nc(C(C)C)oc1/C(O)=N/C[C@H]1CCCS(=O)(=O)C1 329127461 ZAQIYTGUSIIYPT-LLVKDONJSA-N 314.407 2.236 30 50 DEEA C[C@H](C#N)C(=O)N1Cc2cnn(-c3ccccn3)c2CC(C)(C)C1 952893054 QZZYKVNBUOPZFL-CYBMUJFWSA-N 323.400 2.338 30 50 DEEA C#CCCC1(CCNC(=O)c2ccccc2Cn2ccnn2)N=N1 2325891455 HNNZFBJEMMSYNQ-UHFFFAOYSA-N 322.372 2.022 30 50 DEEA C#CCCC1(CCNC(=O)Cc2cn3cc(F)ccc3n2)N=N1 2325891690 WEDKTSNQPGMUNF-UHFFFAOYSA-N 313.336 2.098 30 50 DEEA CC1(C)OB(c2ccc(-c3nnc(N)s3)cc2)OC1(C)C 205042448 CSSIWJZOVXCOHU-UHFFFAOYSA-N 303.196 2.087 30 50 DEEA C=CCn1c(SCC(N)=O)nnc1-c1ccc(Cl)cc1 3604169 KYTTTXGTVQRLKV-UHFFFAOYSA-N 308.794 2.362 30 50 DEEA C=CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccccc1OCC 4113626 MGWQCNIEWXXNLS-HNNXBMFYSA-N 316.357 2.442 30 50 DEEA O=S(=O)(/N=C(\O)Nc1cccc2[nH]ncc12)c1ccccc1 8855430 JPHHAHODLFPCDD-UHFFFAOYSA-N 316.342 2.278 30 50 DEEA C=CCc1cc(C)ccc1OCCOCCNCCN(C)C 20418911 JTZYDAQPJXHZOU-UHFFFAOYSA-N 306.450 2.270 30 50 DEEA COCC1(C(=O)N2CCN(c3ccccc3C#N)CC2)CCC1 65463319 TZMGRGRFVPHWMB-UHFFFAOYSA-N 313.401 2.024 30 50 DEEA CN(C)/C=C1\C(=O)c2sccc2[C@@H]1NC(=O)C(F)(F)F 12861336 CMVMKIWABGOSPV-TVSKSKRASA-N 304.293 2.110 30 50 DEEA CC(C)(C)OC(=O)NCCC(=O)N1CCc2cc(C#N)ccc21 408521654 CJZBQHFQBCAIMJ-UHFFFAOYSA-N 315.373 2.362 30 50 DEEA C=C(C)CS(=O)(=O)N1CCO[C@@]2(CCc3ccccc32)C1 189765835 XHTVYDWCVMWWLJ-INIZCTEOSA-N 307.415 2.066 30 50 DEEA C#CCCC1(CCC(=O)NCc2nc(CN(C)C)cs2)N=N1 2325886338 NVJKJOFIFCYNEO-UHFFFAOYSA-N 319.434 2.177 30 50 DEEA CC1(C)OB(c2ccc(-c3nnsc3N)cc2)OC1(C)C 170007826 RNJINDPFSFGEHK-UHFFFAOYSA-N 303.196 2.087 30 50 DEEA N#C[C@H](NC(=O)[C@@H]1C[C@H]1c1ccc(Cl)cc1)[C@H]1CCOC1 252669619 ICOROMMBODIWPB-MHEUCROKSA-N 304.777 2.488 30 50 DEEA O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1N=Cc1ccc(F)cc1 244742180 ODCVGMSMXQKDGK-OSLXHZNNSA-N 310.328 2.213 30 50 DEEA C=CCN(C)c1nnc([C@@H]2CCCO2)n1C[C@H]1CCCCO1 296138289 XORZAUXXOXTAQT-KGLIPLIRSA-N 306.410 2.321 30 50 DEEA C#CC1(O)CCN(C(=O)NCCc2ccc(Cl)cc2)CC1 1346048315 MKTAGYWMMUWEBQ-UHFFFAOYSA-N 306.793 2.052 30 50 DEEA C[C@H]1CN(C(=O)COc2ccc(C#N)c(Cl)c2)C[C@@H](C)O1 170603191 ONQIQICSOAGUJC-PHIMTYICSA-N 308.765 2.226 30 50 DEEA CN1C[C@H](NC(=O)c2cccc(C#N)c2)CC[C@H]1C(F)(F)F 583618079 APRDKUOSZUGNOF-OLZOCXBDSA-N 311.307 2.313 30 50 DEEA N#Cc1ccc(NCC(=O)N2CC[C@@H](O)C23CCCCC3)cc1 585113723 UPNQRCQAFFGIPR-MRXNPFEDSA-N 313.401 2.266 30 50 DEEA C[C@H](CC1CN(C(=O)OC(C)(C)C)C1)Nc1cc(C#N)cnn1 1615615742 VZRIASUIWAOQFO-LLVKDONJSA-N 317.393 2.406 30 50 DEEA CC(=O)N(C[C@H]1CCCN1C(O)=Nc1ccc(C)nc1)C1CC1 328629787 IQTKYRLNCGYZKV-MRXNPFEDSA-N 316.405 2.411 30 50 DEEA C=C(C)CN1C(=O)[C@@](O)(CC(=O)c2ccccn2)c2ccccc21 6697821 JPABSVMVGZSIHC-LJQANCHMSA-N 322.364 2.465 30 50 DEEA CCc1ccc(CN2CCN(c3ncccc3C#N)CC2)nc1 65393615 QTNXABDDQALMSM-UHFFFAOYSA-N 307.401 2.233 30 50 DEEA CCN(CC(=O)O)C1CC(/N=C(/O)[C@H](C)c2cccnc2)C1 328623226 BTDFKAKHVPRVSG-LMWSTFAQSA-N 305.378 2.079 30 50 DEEA CCc1csc(N=C(O)N2CC[C@@H](c3nc(C)no3)C2)n1 329010356 HWTGQKPXCXHKKX-SECBINFHSA-N 307.379 2.432 30 50 DEEA N#Cc1cnc(N[C@@H]2CCCN(Cc3cccs3)C2)nc1N 1506399675 CENNKIBMOASLCB-GFCCVEGCSA-N 314.418 2.068 30 50 DEEA C[C@@]1(NC(O)=Nc2ccnc(OCC(F)(F)F)c2)CCOC1 330683492 RKTXZNWMPFYMIH-GFCCVEGCSA-N 319.283 2.337 30 50 DEEA CC(C)c1[nH][nH]c(=NCc2cnn([C@@H]3CC3(F)F)c2)c1C#N 2325783924 LCGYCLRARVBNIX-LLVKDONJSA-N 306.320 2.215 30 50 DEEA CCO/C=C/[C@](O)(C/N=C(/O)c1nc(C)oc1C)C(F)(F)F 328600393 XTFXIOCQTRZPKY-FYJFLYSWSA-N 322.283 2.440 30 50 DEEA CC(C)(CS(C)(=O)=O)NC(=O)c1ccc(C(C)(C)C#N)cc1 356781748 UWYYLJPFNQXJJF-UHFFFAOYSA-N 322.430 2.041 30 50 DEEA O=C(O)c1ccc(CNC=C2C(=O)c3ccccc3C2=O)cc1 18146058 JTLJKWJBIPWQLJ-UHFFFAOYSA-N 307.305 2.438 30 50 DEEA C=CCn1c(CNC(=O)c2sccc2C)nnc1SC 12136058 RQPDZMLWTUSAFC-UHFFFAOYSA-N 308.432 2.486 30 50 DEEA C=CCN1C(=O)CC[C@H]1CCNCCOc1ccc(F)cc1 12159753 CKMGLRUAAKSBGI-HNNXBMFYSA-N 306.381 2.361 30 50 DEEA CCn1ccnc1[C@H]1OCC[C@@H]1NC(O)=Nc1cncc(C)c1 328642253 YJJJDSGRZWKCPW-KBPBESRZSA-N 315.377 2.272 30 50 DEEA C#CCCC1(CCNC(=O)[C@H](C)OCc2ccncc2)N=N1 2325891728 YMIBWSAFHRMEBP-ZDUSSCGKSA-N 300.362 2.069 30 50 DEEA CCOC(=O)[C@H](C(C)=O)C1=C(Cl)C(=O)c2ccccc2C1=O 1710914 ARILGAKPNRJOIM-LLVKDONJSA-N 320.728 2.327 30 50 DEEA N#Cc1ccnc(C(=O)N2C[C@H](O)C[C@H]2c2cccc(F)c2)c1 348260432 NMEGWROXHDTVKC-ZBFHGGJFSA-N 311.316 2.040 30 50 DEEA C[C@H](Oc1ccccc1C#N)C(=O)N1CCO[C@@H]2CCC[C@H]21 230259220 AJVRDRJFVVOCMJ-JGGQBBKZSA-N 300.358 2.105 30 50 DEEA CC[C@H](NC(=O)c1cccc(C#CC(C)(C)O)c1)C1CC(O)C1 222739705 CTBUQPNCCYXHDA-JCYILVPMSA-N 315.413 2.088 30 50 DEEA CC1(C)C[C@H](NCC(=O)NC2(C#N)CCCCC2)C(C)(C)O1 132601829 ZAEAKVFJCARUNC-ZDUSSCGKSA-N 307.438 2.265 30 50 DEEA C=CC[C@@]1(CO)CCCN(CC(=O)NCc2ccccc2F)C1 91547423 HEZUVYIGCHMAQE-GOSISDBHSA-N 320.408 2.093 30 50 DEEA C[C@@H]1C(C#N)(C#N)[C@@]2(C#N)C(=N)O[C@@]1(C)O[C@H]2c1cccnc1 245234776 DXRHYFNYUPNBBN-PNEXNCLXSA-N 307.313 2.056 30 50 DEEA Cc1noc([C@]23CCC[C@H]2CN(Cc2ccncc2C#N)C3)n1 685940592 DGIJCVDLNDUZEN-RDJZCZTQSA-N 309.373 2.198 30 50 DEEA N#C[C@@H]1CCC2(CCOCC2)[C@@H]1N[C@H]1CC[C@@H]2[C@H]3OCC[C@H]3[C@H]12 2325794705 NZEFAHPKVUYZSF-NKPHKUNOSA-N 316.445 2.488 30 50 DEEA C(#C[C@@H](c1ccc2c(c1)OCO2)N1CCOCC1)c1cccnc1 96130497 PVCZTOGLOKHJCS-KRWDZBQOSA-N 322.364 2.235 30 50 DEEA CC1(C#N)CCN(C(=O)[C@H]2CCCN(C3CCOCC3)C2)CC1 670448718 VYNDNVBNGSWOHD-HNNXBMFYSA-N 319.449 2.030 30 50 DEEA CCCO[C@@H](C)CNC(=O)c1ccc(C#CC(C)(C)O)cc1 1506425896 SLBMEHTWLNFHBN-AWEZNQCLSA-N 303.402 2.354 30 50 DEEA COc1ccc(C#N)cc1CN(C)C[C@H]1CCc2nccn2C1 328630130 JBBFTAVHNBJAOM-OAHLLOKOSA-N 310.401 2.458 30 50 DEEA C=CCOCC(=O)N(Cc1ccsc1)[C@H]1CC12CCNCC2 435566483 WDTYNXIXJNRATA-HNNXBMFYSA-N 320.458 2.421 30 50 DEEA C=C(Cl)C[C@H]1NC(=O)N(c2cnc(C(C)(C)C)nc2)C1=O 900199014 BWRGHHJCNZUHLV-SNVBAGLBSA-N 308.769 2.342 30 50 DEEA COCCN1CCC(CN(C)c2cc(C)c(C#N)c(C)n2)CC1 2356164667 BVAMOYLQLNHSNS-UHFFFAOYSA-N 316.449 2.365 30 50 DEEA N#Cc1ccncc1N[C@@H]1CCCN(c2ccccc2C(N)=O)C1 364804214 TWYZFXUZJOWINA-CQSZACIVSA-N 321.384 2.133 30 50 DEEA CC(C)(O)C#Cc1cccc(C(=O)NCc2cccc(CO)c2)c1 828827659 WWLYKABICYRMDT-UHFFFAOYSA-N 323.392 2.231 30 50 DEEA N#Cc1ccccc1N1CCN(C(=O)NC2CC(F)(F)C2)CC1 277410066 GLEGHWOUILKIMI-UHFFFAOYSA-N 320.343 2.188 30 50 DEEA Cc1nc(NC[C@H]2CC[C@@H](c3nc[nH]n3)O2)c(Cl)cc1C#N 1775961518 GAODXRKINQQCHA-PWSUYJOCSA-N 318.768 2.365 30 50 DEEA N#Cc1ccc(NC(=O)C(=O)NCc2ccccc2Cl)cc1 4821491 CUZQVPFMMITJDE-UHFFFAOYSA-N 313.744 2.467 30 50 DEEA CC(C)NC(=O)c1cc(F)ccc1B1OC(C)(C)C(C)(C)O1 170004108 KKGYNAPUWJCRPC-UHFFFAOYSA-N 307.174 2.263 30 50 DEEA Cc1nc(C#N)c(C#N)n1CC1CCN(C(=O)C(C)(C)C)CC1 155250863 QICWFNXHZFRRAH-UHFFFAOYSA-N 313.405 2.220 30 50 DEEA Cc1ccc(N2CC[C@@H](Oc3ccc(C#N)cn3)C2)nc1C#N 366181880 FHNLNPCXASOYJG-CQSZACIVSA-N 305.341 2.186 30 50 DEEA C=CC[C@@]1(C(=O)O)CCCN(C(=O)c2ccnn2CCC)C1 92065363 YMBMWJQPOQWFPN-MRXNPFEDSA-N 305.378 2.176 30 50 DEEA N#Cc1ccc(NCC(=O)NC[C@H]2CCc3cccnc32)cc1 585122635 JFMFJTNFSBIBBR-OAHLLOKOSA-N 306.369 2.211 30 50 DEEA C#CCCC1(CCC(=O)NCc2ccc(C(=O)O)cc2F)N=N1 1616033022 ZFUTWZOYJXOHPW-UHFFFAOYSA-N 317.320 2.496 30 50 DEEA O=C(C1=C(O)C(=O)N(CO)[C@@H]1c1ccccc1)c1ccccc1 5687425 XMTODAVUFPAGPU-OAHLLOKOSA-N 309.321 2.215 30 50 DEEA C#CCCC1(CCC(=O)N2CCC[C@H](c3nnco3)C2)N=N1 952879752 ANJOGZYCJRSQIG-LBPRGKRZSA-N 301.350 2.131 30 50 DEEA Cc1cc(NC[C@](C)(O)CCO)n2c(nc3ccccc32)c1C#N 1875299388 JFUHKLQTMBAHHF-GOSISDBHSA-N 324.384 2.213 30 50 DEEA C=C(C)COc1ccc(C(=O)NCCCN2CCOCC2)cc1 20161368 UDMCATJGESEQDQ-UHFFFAOYSA-N 318.417 2.094 30 50 DEEA CCNc1cc(F)c(B2OC(C)(C)C(C)(C)O2)cc1[N+](=O)[O-] 170003364 OOQSTLBOOWSJTD-UHFFFAOYSA-N 310.134 2.465 30 50 DEEA Cc1ccnc(N2CCN(Cc3cccc(F)c3)C(=O)C2)c1C#N 253427377 ZCQUCUYSKCGYKV-UHFFFAOYSA-N 324.359 2.250 30 50 DEEA C=CCc1cc(C(=O)N2CCC[C@@H]2C(=O)O)cc(OC)c1OC 262181470 WWHOLGHIQDKKJF-CYBMUJFWSA-N 319.357 2.122 30 50 DEEA N#Cc1ccc(NCC(=O)N2CC[C@H](O)C23CCCCC3)cc1 585113722 UPNQRCQAFFGIPR-INIZCTEOSA-N 313.401 2.266 30 50 DEEA CC(C)n1cnc2ccc(CNS(=O)(=O)CCCC#N)cc21 1616040700 UJUONKBLEAPDKE-UHFFFAOYSA-N 320.418 2.340 30 50 DEEA Cc1cc(C)c(C#N)c(N2C[C@@H](O)[C@H](Cc3ccncc3)C2)n1 1704312285 IEZPHLYCGTUGOO-NVXWUHKLSA-N 308.385 2.005 30 50 DEEA C#CCN(CC(=O)O)C(=O)c1cc(C2CC2)nc2ccccc12 888099060 UWLCMGKJLUTSCU-UHFFFAOYSA-N 308.337 2.272 30 50 DEEA N#C[C@H]1CN(C(=O)NCCc2cccc3ccccc23)CCO1 171596866 PBPJIVGVHXYVPE-INIZCTEOSA-N 309.369 2.316 30 50 DEEA CCNC(=NCc1cccc(COC2CCOCC2)c1)NCC 253419890 LEJWURATGXAWQC-UHFFFAOYSA-N 319.449 2.457 30 50 DEEA Cc1ccn(Cc2csc([C@@H]3CCCO3)n2)c(=O)c1C#N 122072469 SNOQJLVMHICAAV-ZDUSSCGKSA-N 301.371 2.385 30 50 DEEA Cn1cc(CNC(=O)CC2=C(c3ccccc3)CCC2=O)cn1 426641426 CATGOFPERZAIIM-UHFFFAOYSA-N 309.369 2.243 30 50 DEEA Cc1csc(CCN/C=C2/C(=O)Oc3ccccc3C2=O)n1 825258335 WVTWKYCFODQMDH-XYOKQWHBSA-N 314.366 2.269 30 50 DEEA C[C@H](CN1CCCC1)NC(=O)c1ccc(C#CC(C)(C)O)cc1 952971867 ABWNFXSQZGDXPF-OAHLLOKOSA-N 314.429 2.023 30 50 DEEA CN1CCO[C@@H]2CN(c3cc(C#N)ccc3C(F)(F)F)C[C@@H]21 127200270 XCGKGLAZVWNBLB-UONOGXRCSA-N 311.307 2.096 30 50 DEEA CCOC(=O)C1CCN(CCOc2ccc(C#N)cc2)CC1 6702956 RVXBVDBLFKRRRI-UHFFFAOYSA-N 302.374 2.212 30 50 DEEA C=CCn1c(=O)c(C(=O)NCC(C)C)c(O)c2ccccc21 100562558 MEVSAXLOZIDGNY-UHFFFAOYSA-N 300.358 2.279 30 50 DEEA CN1CCC[C@H](/N=C(/O)c2cc(F)cc(Cl)c2O)C1=O 331234313 KOTFFIDUWYCNAI-JTQLQIEISA-N 300.717 2.110 30 50 DEEA C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C#N)Cc1ccccc1 35287355 LPBFBCYQVFFAPX-JSGCOSHPSA-N 317.389 2.151 30 50 DEEA CN(C)c1ccc(/C=N\n2cn[n+](Cc3ccccc3)c2)cc1 39571092 LQJNKPRIBGLLOG-UNOMPAQXSA-N 306.393 2.167 30 50 DEEA CCC#CCN1C[C@@H](NC(C)=O)[C@H](c2ccc(OC)cc2)C1 95522336 VVLPXDOLRZBOEU-ZWKOTPCHSA-N 300.402 2.013 30 50 DEEA N#Cc1cc(N2CCC[C@@H]2[C@H]2COCC[C@H]2O)nc2ccccc12 408172710 ZRYNFBSJFYCKQH-KBAYOESNSA-N 323.396 2.473 30 50 DEEA C=C(C)C(C)(C)C(=O)NC[C@@H]1CS(=O)(=O)c2ccccc21 424856086 VFOZYAABYLJUQU-GFCCVEGCSA-N 307.415 2.276 30 50 DEEA N#Cc1cnn(-c2ccc(NC(=O)[C@@H]3C[C@H]4CC[C@@H]3O4)cc2)c1 1875299424 KHRVNEBSRQCMJQ-OAGGEKHMSA-N 308.341 2.250 30 50 DEEA N#Cc1cnc(N[C@@H]2C[C@@H](Cn3cccn3)C[C@H]2O)c(Cl)c1 1875399537 ZWKPLPQOZQTTCU-LERXQTSPSA-N 317.780 2.055 30 50 DEEA C#CCCC1(CCNC(=O)c2ccc3c(c2)NC(=O)NC3)N=N1 2325891725 YKPSTNQETDMMAG-UHFFFAOYSA-N 311.345 2.017 30 50 DEEA C#CCCC1(CCC(=O)NC[C@@H]2C[C@H]3CC[C@H]2N(C)C3)N=N1 2325892302 IFGKZYQVMQSPOX-QLFBSQMISA-N 302.422 2.189 30 50 DEEA N#CCN1CCN(Cc2ccc(Br)c(F)c2)CC1 177707405 RUGGXKXVKJTPAK-UHFFFAOYSA-N 312.186 2.229 30 50 DEEA COc1cccc(N/C(S)=N\CCCN2CCOCC2)c1 18251165 XTQHYLLXXCTEKV-UHFFFAOYSA-N 309.435 2.115 30 50 DEEA CN(C)C(=O)C[C@@]1(O)CCCN(c2ccc(C#N)c(Cl)c2)C1 591617674 HMZJHOROYUQJCA-INIZCTEOSA-N 321.808 2.021 30 50 DEEA C#CCCC1(CCC(=O)N[C@@H]2CCO[C@H]2c2cccnc2)N=N1 952876714 VEFWKPDXXCPHAO-ZBFHGGJFSA-N 312.373 2.384 30 50 DEEA COc1cc(/C=C/C(=O)c2c(O)cc(C)oc2=O)ccc1O 3881954 LRCLIDIMQAJTGZ-GQCTYLIASA-N 302.282 2.264 30 50 DEEA biogenic C=C(C)COc1cccc(C(=O)N[C@@H](C)c2nncn2C)c1 55326744 RIQPVVUXPLJVRY-LBPRGKRZSA-N 300.362 2.261 30 50 DEEA N/C(=N\C(=O)c1cc(Cl)ccc1O)NCc1ccccc1 25579624 VASFJKKEVLBNNO-UHFFFAOYSA-N 303.749 2.290 30 50 DEEA COC(=O)[C@H]1C(=O)/C(=C\Nc2ccccc2O)C(=O)CC1(C)C 103694492 ZLRQPQJQQWQPOM-CFYYFVFUSA-N 317.341 2.045 30 50 DEEA C=CC(C)(C)OC[C@H](O)CN1CCN(Cc2ccccc2)CC1 22916907 BOPJTFBPRZJEGE-GOSISDBHSA-N 318.461 2.146 30 50 DEEA CC1(C)Oc2c(cc(F)cc2B2OC(C)(C)C(C)(C)O2)NC1=O 170007240 KFVHSDKAYOGFSI-UHFFFAOYSA-N 321.157 2.234 30 50 DEEA C[C@H]1C(C#N)(C#N)[C@@]2(C#N)C(=N)O[C@@]1(C)O[C@H]2c1cccnc1 245234775 DXRHYFNYUPNBBN-HTWGDNNSSA-N 307.313 2.056 30 50 DEEA C=CCN1C[C@@H]2[C@H](CNC(=O)c3ccsc3)[C@H]3CC[C@]2(C1)O3 1857741071 BDZATXJZZIBOET-KLZNWCGWSA-N 318.442 2.143 30 50 DEEA CC(O)=Nc1ccn([C@H]2CCN(C(O)=Nc3cccnc3)C2)n1 328630830 QGIMPHSEYWABAZ-ZDUSSCGKSA-N 314.349 2.379 30 50 DEEA N#Cc1cc2c(nc1N1CCC[C@H]1[C@H]1CCCOC1)COCC2 1875299136 AIXFPXJSQNGMKT-YOEHRIQHSA-N 313.401 2.421 30 50 DEEA CC1(C)OB(C2=CCN(c3nccc(C#N)n3)CC2)OC1(C)C 1776007441 CRYBSHVGJJDNKC-UHFFFAOYSA-N 312.182 2.116 30 50 DEEA C#CCCC1(CCNC(=O)[C@@H]2CCCC[C@@H]2c2nc[nH]n2)N=N1 2325900283 SEXNSQWMLNSVPJ-QWHCGFSZSA-N 314.393 2.160 30 50 DEEA N#Cc1ccc(C(=O)N2CCC[C@]23CCCN(C2CC2)C3=O)cc1 2356157031 BEITYVDCMBBNRV-IBGZPJMESA-N 323.396 2.318 30 50 DEEA Cc1nnc(N/C(O)=N\C[C@H]2CCCc3sc(C)nc32)s1 328642728 YLKBTQNOCAOEMT-SECBINFHSA-N 323.447 3.057 30 50 DEEA Cc1nc([C@H]2CN(Cc3cn4ccccc4c3C#N)CCO2)no1 373771411 OYXZGNVMUZFMSB-MRXNPFEDSA-N 323.356 2.076 30 50 DEEA C=C(C)Cn1nc(C)c(CCC(=O)N[C@@H](CO)C(C)C)c1C 230216437 PENMQGGPGUZEQX-INIZCTEOSA-N 307.438 2.142 30 50 DEEA C#CCn1cc(N=c2nc(-c3ccncc3)[nH]c(C)c2C)cn1 1875303215 CZXATLCXOWVLAF-UHFFFAOYSA-N 304.357 2.151 30 50 DEEA Cc1nn(C)c(N/N=C/c2ccc(N(C)C)cc2)c1[N+](=O)[O-] 4733425 VPNAVCYNKKDUKG-OQLLNIDSSA-N 302.338 2.149 30 50 DEEA N#Cc1ccnc(C(=O)N2C[C@@H](O)C[C@@H]2c2cccc(F)c2)c1 348260430 NMEGWROXHDTVKC-GOEBONIOSA-N 311.316 2.040 30 50 DEEA COCC1(C)CCN(C(=O)C/N=C(/O)c2ccccc2)CC1 330650422 LRAMWPMHPYYYRS-UHFFFAOYSA-N 304.390 2.266 30 50 DEEA CC1(C#N)CCN(C(=O)[C@@H]2CCCN(C3CCOCC3)C2)CC1 670448719 VYNDNVBNGSWOHD-OAHLLOKOSA-N 319.449 2.030 30 50 DEEA CC(C)(C)OC(=O)N[C@H](CB1OC(C)(C)C(C)(C)O1)C(=O)O 1772716857 BXHYCLSIYACALB-SECBINFHSA-N 315.175 2.057 30 50 DEEA C=CCN(C)C(=O)N[C@@H]1CCC(=O)N(C)[C@@H]1c1cccs1 195570710 STBZYFNDQAUUJM-RISCZKNCSA-N 307.419 2.237 30 50 DEEA C#CCCCC(=O)Nc1ccc(C(=O)N=S(C)(C)=O)cc1 585086540 JGLRGTSPWUVOFF-UHFFFAOYSA-N 306.387 2.296 30 50 DEEA C#CCCC1(CCNC(=O)c2ccc3ccnc(O)c3n2)N=N1 2325891733 ZKEAZQDJENSIIH-UHFFFAOYSA-N 309.329 2.031 30 50 DEEA C[C@H]1CN(C2=C(Cl)C(=O)c3ccccc3C2=O)N[C@H](C)O1 4760458 XBKAWMMMRUDUDV-IUCAKERBSA-N 306.749 2.087 30 50 DEEA CCCSc1nnc(N/N=C/c2cccc(OC)c2O)[nH]1 7262856 WOPIOHTZVDKVPY-RIYZIHGNSA-N 307.379 2.467 30 50 DEEA Cn1ccc(COc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)n1 382467788 HPGPXNYTVATPJM-UHFFFAOYSA-N 314.194 2.298 30 50 DEEA C=CCCCS(=O)(=O)Nc1nnn(-c2ccc(F)cc2)c1C 585129533 MUMTYMWJPHRNAK-UHFFFAOYSA-N 324.381 2.423 30 50 DEEA COc1ccc(/C=N/Nc2cc(-n3cc(C)cn3)ncn2)cc1 4595708 HLBCIHWJDXHILF-DJKKODMXSA-N 308.345 2.425 30 50 DEEA CO[C@H]1C[C@H](c2nnc(C)o2)N(c2ncc(C#N)cc2Cl)C1 1775957296 MMRRMCUKTXEGTQ-CMPLNLGQSA-N 319.752 2.265 30 50 DEEA COC(=O)C1=C(C)N(c2ccc(Br)cc2)CC1=O 1185444 CFQRWMGKCOGDPC-UHFFFAOYSA-N 310.147 2.285 30 50 DEEA C#C[C@H](Cc1ccccc1)OC(=O)c1ccc2c(c1)nnn2C 120592547 ZXSUIKVUPQPBSG-OAHLLOKOSA-N 305.337 2.370 30 50 DEEA N#Cc1ccc2ncc(CN3CCC[C@H]3Cn3ccnc3)n2c1 367440027 ZBWSDIJQMYMGDE-HNNXBMFYSA-N 306.373 2.067 30 50 DEEA N#Cc1ccc(N2CCC[C@H](Cc3nnc4ccccn34)C2)cn1 373346309 IZSRKBWZZUCCJH-CQSZACIVSA-N 318.384 2.455 30 50 DEEA CCc1cc(B2OC(C)(C)C(C)(C)O2)n([C@@H]2CCCCO2)n1 381009924 RXDTTXVHAIGBAK-AWEZNQCLSA-N 306.215 2.444 30 50 DEEA O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccc(F)cc1 252428582 ODCVGMSMXQKDGK-NJQYJPLRSA-N 310.328 2.213 30 50 DEEA COc1ccc(S(=O)(=O)N2CCCC(C)(C)[C@H]2C#N)cc1 277537386 WBWISCLGBZRGLR-CQSZACIVSA-N 308.403 2.398 30 50 DEEA C=CCNc1ccc(C(=O)NCc2noc(C(C)C)n2)cn1 14957210 NQVSNMMLGRXPGJ-UHFFFAOYSA-N 301.350 2.116 30 50 DEEA O=S1(=O)CCC[C@H](/N=C(/O)[C@@H]2C[C@H]2c2ccc(F)cc2)C1 329169184 JLQLMCBIRDHYJL-MELADBBJSA-N 311.378 2.463 30 50 DEEA C[C@@H](Cc1ccccc1)NC(=O)CO/N=C/c1ccccc1O 4990077 VQMYPSAYHUORPC-BXUJETTOSA-N 312.369 2.490 30 50 DEEA Cc1cc(NC(=O)c2cc(O)nc3ccccc23)nn1CCC#N 348886897 MSNJXMNHUXHSMC-UHFFFAOYSA-N 321.340 2.611 30 50 DEEA CCN(C)C(=O)C(=O)c1cccn1-c1cccc(OC)c1C#N 4054854 KEPFTIMWCGMLJE-UHFFFAOYSA-N 311.341 2.019 30 50 DEEA Cc1ccoc1/C(O)=N/C1CC(N(CC(=O)O)CC2CC2)C1 328644657 RYGIVDVTEWLELQ-UHFFFAOYSA-N 306.362 2.220 30 50 DEEA Cc1cc(N2CC[C@H](N(C)Cc3ncccn3)C2)c(C#N)c(C)n1 328623610 BYQYBSCDRBNAAU-HNNXBMFYSA-N 322.416 2.071 30 50 DEEA COc1cnc(N=C(O)N2CC[C@@H](N3CCCC3)[C@H]2C)s1 329247408 RUBNHQPLDOIPSM-GHMZBOCLSA-N 310.423 2.256 30 50 DEEA COc1ccc(N/C(N)=N\c2nc(C)cc(C)n2)c(OC)c1 18068474 PCNBTDSMRUMXKS-UHFFFAOYSA-N 301.350 2.169 30 50 DEEA C#CCCC1(CCC(=O)NCCc2ccc3c(c2)OCO3)N=N1 952879759 APKAAFWWERXLLZ-UHFFFAOYSA-N 313.357 2.430 30 50 DEEA N#Cc1cnn(-c2ccc(NC(=O)[C@H]3CCCC[C@H]3N)cc2)c1 1875292948 XMIJPNMIBGWUIX-JKSUJKDBSA-N 309.373 2.200 30 50 DEEA COc1cc2c(c(OC)c1)CN(c1nc(C)cc(C#N)n1)CC2 1875318723 UGPNFZVODMARGH-UHFFFAOYSA-N 310.357 2.237 30 50 DEEA C=C(C)CN(C)C(=O)CC(=O)NC12CC3CC(CC(C3)C1)C2 55183256 JOVWWBIFYFVGBE-UHFFFAOYSA-N 304.434 2.496 30 50 DEEA CCn1cc([C@H]2OCCC[C@@H]2/N=C(/O)c2cnc(C)[nH]2)cn1 328626334 LOSBLNPXYKSQIZ-GXTWGEPZSA-N 303.366 2.159 30 50 DEEA Cc1c([C@H]2OCC[C@@H]2N/C(O)=N/[C@@H]2C=CCCC2)cnn1C 328628558 NWFDGYJFDFABFS-VHDGCEQUSA-N 304.394 2.171 30 50 DEEA N#Cc1cc(F)ccc1CN1CCOC[C@@H]1[C@H]1CCC[C@@H]1O 331890818 GKZZYVJHVPKHBK-ZACQAIPSSA-N 304.365 2.059 30 50 DEEA CC(=O)c1ccc(S(=O)(=O)/N=C(\O)NC2CCCCC2)cc1 18067894 VGZSUPCWNCWDAN-UHFFFAOYSA-N 324.402 2.414 30 50 DEEA biogenic,world C#CC[C@H](OC(=O)c1cnc2c(c1)ncn2C)c1ccccn1 170605048 LNADFMXJTQDGLM-HNNXBMFYSA-N 306.325 2.285 30 50 DEEA C=CCN1C(=O)/C(=C\c2ccc(SC)cc2)C(=O)NC1=S 15012433 XVNQEDZPUDDVHY-XFXZXTDPSA-N 318.423 2.221 30 50 DEEA C=CC[C@@H](NC(=O)N[C@@H](C)c1cnn(CC2CCC2)c1)C(=O)O 1120091752 SCLYPXAWRLFPDM-SMDDNHRTSA-N 320.393 2.073 30 50 DEEA C=CC[C@H](NC(=O)C1CCN(C(=O)C=C)CC1)c1ccncc1 1875369404 MIPZOFNBCKSASI-INIZCTEOSA-N 313.401 2.240 30 50 DEEA O=C([C@H]1CO1)N1CCN(C2c3ccccc3-c3ccccc32)CC1 1875372320 CSQLAKUELRUFJR-GOSISDBHSA-N 320.392 2.299 30 50 DEEA COc1ccccc1/C=N/C(=S)Nc1nc(C)cc(O)n1 2597830 ZJAXWOLVRRUWFZ-OVCLIPMQSA-N 302.359 2.315 30 50 DEEA N#CCCN(CC1CCC1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 225585768 NPWQUAOVUMIHCS-UHFFFAOYSA-N 323.374 2.299 30 50 DEEA CN(C)C(=O)c1cc(N=C(O)Cc2ccc(F)cn2)ccn1 328593211 FTNSJOVWNVPVJV-UHFFFAOYSA-N 302.309 2.148 30 50 DEEA CC(C)(C)n1cc(/C(O)=N/[C@H](CC(=N)O)C2CCOCC2)nn1 331081176 LUNPQXRJAJXCBT-LLVKDONJSA-N 323.397 2.058 30 50 DEEA COc1ccc2c(c1)[nH]c1c(=O)n(N=Cc3ccncc3)cnc12 252680019 URISTDGPVMRNCA-UHFFFAOYSA-N 319.324 2.164 30 50 DEEA COc1ccc(CN2C(=O)N[C@@H](c3ccccc3)C2=O)cc1C#N 170068496 YTTIVAATMVHSQI-INIZCTEOSA-N 321.336 2.360 30 50 DEEA C#CC(C)(C)N(C)S(=O)(=O)c1ccccc1OC(F)F 192850047 FZXAPPRKWBJACD-UHFFFAOYSA-N 303.330 2.320 30 50 DEEA Cc1cc(C)c2nc(C3CC3)cc(C(=O)N[C@@H](C#N)CO)c2c1 597741254 NGTBJWIMLAPVSO-ZDUSSCGKSA-N 309.369 2.343 30 50 DEEA N#Cc1ccc(NC[C@H]2CCN(CC(F)F)C2)c([N+](=O)[O-])c1 1616038052 GMFDCEFRHJSVLO-LLVKDONJSA-N 310.304 2.465 30 50 DEEA N#Cc1cccc(N[C@H]2CCN(C(=O)c3cnc4n3CCC4)C2)c1 1616043692 YVKQGJWDTLEVIB-HNNXBMFYSA-N 321.384 2.028 30 50 DEEA COc1c(Br)cc(/C(N)=N/O)cc1Br 4254242 KDCMGKXESJFOMD-UHFFFAOYSA-N 323.972 2.315 30 50 DEEA CC(C)C#CC(=O)N1CCc2nnc(-c3ccncc3)cc2C1 952894618 OMSOSGFJWVNMDJ-UHFFFAOYSA-N 306.369 2.083 30 50 DEEA C=CCC(F)(F)C(=O)N1CC[C@@H](N(C)Cc2ncoc2C)C1 1775999445 RNUIDYPIKHKQME-GFCCVEGCSA-N 313.348 2.227 30 50 DEEA C=C(C)COc1ccccc1C(=O)N[C@H]1COC[C@@H]1OCC 55197539 ABKRCBJTYJGHAI-HOCLYGCPSA-N 305.374 2.175 30 50 DEEA CCOC(=O)[C@H](C)Sc1c(C#N)c(C(F)(F)F)nn1C 3116842 XSNIPBAFSKUTNL-LURJTMIESA-N 307.297 2.354 30 50 DEEA Cn1ccnc1[C@H]1CCCN(c2nc3ccccn3c2C#N)C1 365552750 WMDLUSVCGNOZNW-ZDUSSCGKSA-N 306.373 2.323 30 50 DEEA CCO[C@H]1C[C@@H](/N=C(\N)N2CCC(C)CC2)C12CCOCC2 184595398 XNHSMMAFTVDTRE-CABCVRRESA-N 309.454 2.007 30 50 DEEA CC[C@@H](CC#N)NC(=O)[C@@H]1[C@H]2C[C@H]1N(C(=O)OC(C)(C)C)C2 585089576 YGFQZRVBSMOVKA-WUHRBBMRSA-N 307.394 2.050 30 50 DEEA C=C(CCN(C)C)C(=O)NCc1cccnc1OCCCC 585121903 FOSFDNLJUCRRNY-UHFFFAOYSA-N 305.422 2.385 30 50 DEEA Cc1nc(C#N)c(NC(=O)Cn2nc(C(F)(F)F)cc2C)o1 585125058 FOFGAPOZEQZVLE-UHFFFAOYSA-N 313.239 2.017 30 50 DEEA COc1ccc(O)c(/C=C/C(=O)c2c(O)cc(C)oc2=O)c1 4012198 IJKURMFEWFVPEW-HWKANZROSA-N 302.282 2.264 30 50 DEEA Cc1nnc(N/N=C/c2ccc(-c3ccccc3F)o2)n1N 4649289 BPJNKCPJNVFKCE-CAOOACKPSA-N 300.297 2.145 30 50 DEEA N#Cc1ccc(NN2C(=O)c3ccccc3C2=O)c([N+](=O)[O-])c1 4593033 PRDVKYSCUTTZQD-UHFFFAOYSA-N 308.253 2.090 30 50 DEEA CCN1CCN(/C(O)=N/Cc2ccccc2)C[C@H]1c1ncc[nH]1 328638890 WRTPCAINTLTYPZ-HNNXBMFYSA-N 313.405 2.203 30 50 DEEA Cc1ccn(C)c1C(=O)N1CCO[C@@H](c2cccc(C#N)c2)C1 372631914 LDVLOXHJGZVIJJ-MRXNPFEDSA-N 309.369 2.419 30 50 DEEA Cc1cccnc1C/N=C(/O)[C@@H]1CCO[C@H]1c1ccnn1C 328632170 RRJFIWMMKBKGCM-IUODEOHRSA-N 300.362 2.358 30 50 DEEA Cc1nc(C)c(C/N=C(/O)[C@@H]2COCCN2CC(F)(F)F)o1 329186311 PURHQZLFRBLFHV-JTQLQIEISA-N 321.299 2.011 30 50 DEEA Cc1nc2ccccc2c(=O)n1/N=C/c1ccccc1[N+](=O)[O-] 450588 DAWLTUNHZIHJJJ-LICLKQGHSA-N 308.297 2.495 30 50 DEEA CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccco1 289860 JKRZKHCIMKZLTP-CYBMUJFWSA-N 303.314 2.134 30 50 DEEA CCc1cc(-c2cc(-c3c(C)n[nH]c3C)nc(N)c2C#N)[nH]n1 71775729 XPHBXRWIQKSYMT-UHFFFAOYSA-N 307.361 2.495 30 50 DEEA COCc1nccc([C@H]2CCCN(c3cccnc3C#N)C2)n1 377993105 CAYONNBLJBAHEJ-ZDUSSCGKSA-N 309.373 2.274 30 50 DEEA CCc1cc(N2CCC[C@@H](/N=C(/O)Cc3ccon3)C2)ncn1 329885790 VDZUVYDDKWCWNU-CQSZACIVSA-N 315.377 2.195 30 50 DEEA COC(=O)c1cc(-c2ccc(OC)cc2)nc2c(C#N)cnn12 20605732 NROZIEKEHQRBFB-UHFFFAOYSA-N 308.297 2.063 30 50 DEEA O/C(=N/[C@H](C1CC1)C(F)(F)F)N1CCOC[C@@H]1[C@H]1CCCO1 329654982 MAQBZFXRPNMCNG-IJLUTSLNSA-N 322.327 2.121 30 50 DEEA CN(C)c1cc(CNC(=O)NCCc2cccc(C#N)c2)ccn1 241869056 SUBJYRCGRDPZLB-UHFFFAOYSA-N 323.400 2.061 30 50 DEEA CCN(C)C1(CNC(=O)c2ccc(C#N)nc2)CCCCC1 670456729 VAXZMTZHNKSPFY-UHFFFAOYSA-N 300.406 2.338 30 50 DEEA C=CCn1c(SCC(=O)O)nnc1-c1ccc(OC)cc1 169683222 PWGUDLWXVDLHOV-UHFFFAOYSA-N 305.359 2.316 30 50 DEEA CCOC1=C(C(C)=O)N[C@@H](c2ccc(OC)cc2)C(=S)N1 22779801 KLPGDVQBHYXKKA-ZDUSSCGKSA-N 306.387 2.051 30 50 DEEA C=CCN(Cc1cccs1)S(=O)(=O)[C@H]1CCO[C@H]1C 135504829 MJOIEMRHWHKIFZ-AAEUAGOBSA-N 301.433 2.243 30 50 DEEA CC(C)Cn1ccnc1N=C(O)CCN1C(=O)CCN=C1S 328592762 VGKSYYYYLODLHW-UHFFFAOYSA-N 323.422 2.035 30 50 DEEA Cc1nc2c(s1)CCC[C@@H]2C/N=C(/O)NCc1ccnn1C 328616422 BQLUJYXCHSZSAG-LLVKDONJSA-N 319.434 2.309 30 50 DEEA CS[C@H](C)C/N=C(/O)N1CCC[C@H]1CN(C(C)=O)C1CC1 328621741 ASBHUQKGBJQXTH-RISCZKNCSA-N 313.467 2.127 30 50 DEEA CN1CCN(Cc2ccccc2C#N)C[C@H]1c1nc(C2CC2)no1 285664566 YQFYRJAETWJYJB-INIZCTEOSA-N 323.400 2.307 30 50 DEEA C=CCc1ccc(O)c(-c2cc(C[C@@H](O)CO)ccc2O)c1 14585200 ORPULAPYNPMMAQ-CQSZACIVSA-N 300.354 2.389 30 50 DEEA biogenic,in-vitro C#CCCC1(CCC(=O)N2C[C@@H]3C[C@H]4C[C@H]3[C@@H]2[C@@H]4OC)N=N1 2325886040 BHPSBGJYQGSQCR-QZPUYBJASA-N 301.390 2.224 30 50 DEEA O/C(=N/CC[C@H]1CCCCO1)N1CCC(O)(C(F)(F)F)CC1 329357052 WLUWHMKOLYWYCM-LLVKDONJSA-N 324.343 2.249 30 50 DEEA Cc1nccn1C1(C(=O)O)CCN(Cc2ccc(C#N)cc2)CC1 72436270 XOJIOXNPCLFVHC-UHFFFAOYSA-N 324.384 2.139 30 50 DEEA COc1cc(/C=N/O)cc(I)c1OC 302953 XWSRLDIBKGPNKA-VZUCSPMQSA-N 307.087 2.117 30 50 DEEA N/C(=N\[N+](=O)[O-])Nc1ccc(NC(=O)Nc2ccccc2)cc1 5023272 WNRXFKQECRQGFP-UHFFFAOYSA-N 314.305 2.249 30 50 DEEA CN(CC1CC1)C[C@H]1CN(c2cccc(F)c2C#N)CCO1 328655608 YNTZSXRQURLSPC-AWEZNQCLSA-N 303.381 2.244 30 50 DEEA O=C([C@@H]1CO1)N1CCN(C2c3ccccc3-c3ccccc32)CC1 1875372321 CSQLAKUELRUFJR-SFHVURJKSA-N 320.392 2.299 30 50 DEEA CC1(C)OB(c2ccc3c(N)c(C(=O)O)sc3c2)OC1(C)C 170007817 NYPBFJDVJPVEGN-UHFFFAOYSA-N 319.191 2.481 30 50 DEEA Cc1cc(=O)[nH]c(-c2cccc(OC(=O)c3ccc(C#N)[nH]3)c2)n1 154407753 QMEXCNVAEVLJAL-UHFFFAOYSA-N 320.308 2.164 30 50 DEEA CC[C@@H](C#N)Oc1cccc(CNC(=O)/C=C/CN(C)C)c1 491873869 VBSZSJVBOLTXTH-PPYMECGQSA-N 301.390 2.102 30 50 DEEA Cc1cc(OCC(=O)O)ccc1NC(=O)C1(C#N)CCCC1 237749976 XHOAYOVYDUPCIP-UHFFFAOYSA-N 302.330 2.481 30 50 DEEA C=CCC[C@H](NC(=O)N1C[C@H](C)O[C@H](CO)C1)c1ccccc1 189991683 MWKAZXJXJTXUAG-XIRDDKMYSA-N 318.417 2.485 30 50 DEEA C#CCN1CCCN(C(=O)c2cc(-c3ccccc3)no2)CC1 585117860 AWLODJWDKWMKQM-UHFFFAOYSA-N 309.369 2.123 30 50 DEEA CC#CC(=O)N1CCC(n2nccc2NC(=O)CC(C)C)CC1 11816426 URRABNDAMMXPBV-UHFFFAOYSA-N 316.405 2.055 30 50 DEEA CCC[C@@]1(C(=O)O)CN(c2cc(C)c(C#N)c(C)n2)CC[C@@H]1O 2356156251 YTPXSNCZVSURIC-WMLDXEAASA-N 317.389 2.012 30 50 DEEA O=[N+]([O-])c1ccc(OCCOS(=O)(=O)c2ccccc2)cc1 4582997 PYCUSJRGDVDXRX-UHFFFAOYSA-N 323.326 2.379 30 50 DEEA C=CCn1cc(CN[C@H](C(=O)N(C)C)c2ccccc2)c(C)n1 55088260 BXVXYYZUINPGBB-KRWDZBQOSA-N 312.417 2.297 30 50 DEEA COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)ccc1SC 170004033 XUGAMGUSNQKOPP-UHFFFAOYSA-N 308.208 2.494 30 50 DEEA Cn1cc([C@H](O)C[C@@H]2CCCN2Cc2ccc(C#N)cc2)cn1 371334258 DSBGDIMOWBEXCW-ZWKOTPCHSA-N 310.401 2.380 30 50 DEEA N#CCNC(=O)CN1CCc2ccc(-c3ccccc3)cc2C1 451161711 ZRFCIMQHSYQDLG-UHFFFAOYSA-N 305.381 2.351 30 50 DEEA C#Cc1cccc(NC(=O)C(=O)N[C@H](C)CNc2ccccc2)c1 189622094 DEPVECAHMIXWPJ-CQSZACIVSA-N 321.380 2.223 30 50 DEEA C=CC[C@H]1CC=C[C@H](C)N1CC(=O)NCc1ccc(C(=O)O)o1 1616077504 SMFQRZJXQMWYJP-STQMWFEESA-N 318.373 2.189 30 50 DEEA C=C[C@@H](C)ONC(=O)[C@@H](NC(=O)c1ccc(C)cc1)C(C)C 846541173 DTVAKCMXRPDGRU-HIFRSBDPSA-N 304.390 2.372 30 50 DEEA C=CC1(C(=O)NS(=O)(=O)Cc2ccc(COC)cc2)CCC1 1875291196 QUKZOAAUBAVQAR-UHFFFAOYSA-N 323.414 2.135 30 50 DEEA C#C[C@@H]1CCCCN1S(=O)(=O)c1cnn(-c2ccccc2)c1 908281215 COOSMSFXNFJVEM-CQSZACIVSA-N 315.398 2.049 30 50 DEEA O=[N+]([O-])c1ccc(C2(/C(O)=N\c3nn[nH]n3)CCCC2)cc1 22608308 GWGIICKCLHLVKK-UHFFFAOYSA-N 302.294 2.208 30 50 DEEA CCNC(=O)NC[C@@H]1CCCN(Cc2cccc(C#N)c2)C1 67983064 HAGFQLJDHNGTLI-INIZCTEOSA-N 300.406 2.089 30 50 DEEA CC(C)[C@H](O)C1(C/N=C(/O)N[C@H]2CCOC3(CCC3)C2)CC1 329222047 VSLRKDOBQCAHCA-KBPBESRZSA-N 310.438 2.389 30 50 DEEA Cc1nsc(NC(=O)N[C@H]2C[C@@H](C)n3ccnc32)c1C#N 333802666 DPODHVXOHVFRCJ-XCBNKYQSSA-N 302.363 2.347 30 50 DEEA Cn1cc(C#N)cc1C(=O)NCc1cccc(-n2cccn2)c1 81540471 ZJYQJNHTPITEAJ-UHFFFAOYSA-N 305.341 2.012 30 50 DEEA Cn1cc(CN[C@@H]2CCN(c3ncccc3Cl)C2)cc1C#N 191315759 CMXDDXVEYWYDGP-CYBMUJFWSA-N 315.808 2.314 30 50 DEEA Cc1cc(/C=N/n2cnnc2)c(C)n1-c1ccc(C(=O)O)cc1 36573 QPPIHGNVNIMMFK-UFWORHAWSA-N 309.329 2.266 30 50 DEEA O=C(/C=C/N1CCC2(CC1)OCCO2)C(F)(F)C(F)(F)F 5612880 GHTMHHVCTKBCNL-DAFODLJHSA-N 315.238 2.106 30 50 DEEA N#Cc1ccc(NC[C@@H]2CCCC[C@@H]2N2CCOCC2)nc1 952993854 KZOYFEDXULOQNG-HOTGVXAUSA-N 300.406 2.256 30 50 DEEA N#Cc1ccc(N2CCN(C(=O)c3ccc(N)cc3)CC2)cc1 3884055 KVGVZNAYCIKFSM-UHFFFAOYSA-N 306.369 2.103 30 50 DEEA O=C1CC(c2ccccc2Cl)CC(=O)C1=CNCCCO 100671809 DRPGCHVIBTXLCI-UHFFFAOYSA-N 307.777 2.212 30 50 DEEA O/C(=N/C[C@@H]1C[C@H](F)CN1Cc1cncnc1)c1ccsc1 328635013 NBKUOTXXTCMRHY-KBPBESRZSA-N 320.393 2.455 30 50 DEEA Cc1nc(C)n([C@H]2CCCN(c3c(C#N)cccc3C#N)C2)n1 369337408 CDSGXKHQMUUPMZ-INIZCTEOSA-N 306.373 2.480 30 50 DEEA N#Cc1c[nH]c(C(=O)NC[C@@H]2CCN(CCc3ccccc3)C2)c1 175566431 OBVCRGWHDOOABP-INIZCTEOSA-N 322.412 2.181 30 50 DEEA N#Cc1ccc(C(=O)N2CCC[C@H](OCc3cccnc3)C2)cn1 91782098 PZVLOIOIWFILAT-KRWDZBQOSA-N 322.368 2.170 30 50 DEEA C=CCO[C@@H]1CCN(C(=O)c2ccc3c(c2)C(C)(C)C(=O)N3)C1 1337715572 FSNANXVVGVAMED-CYBMUJFWSA-N 314.385 2.333 30 50 DEEA CC[C@@H](CC#N)NC(=O)[C@H]1[C@H]2C[C@H]1N(C(=O)OC(C)(C)C)C2 585089574 YGFQZRVBSMOVKA-RVMXOQNASA-N 307.394 2.050 30 50 DEEA C[C@H](NC(=O)N1C[C@H](C)N(CC#N)[C@@H](C)C1)c1ccccc1 585137644 MBNKOKDJELITIH-KKUMJFAQSA-N 300.406 2.375 30 50 DEEA N#C[C@@H]1CCCC[C@H]1NC(=O)Nc1cnccc1-n1cccn1 1875321503 KYTIPVNABGFBFH-QWHCGFSZSA-N 310.361 2.471 30 50 DEEA Cc1nnc(C/N=C(/O)c2ncsc2C(F)(F)F)n1C 330428256 KZBNMUGVTLZQDN-UHFFFAOYSA-N 305.285 2.104 30 50 DEEA N#Cc1ccc(O[C@@H]2CCN(C(=O)/C=C/c3ccco3)C2)nc1 368321647 NJQKWASWAQJEPU-CSPWOOARSA-N 309.325 2.239 30 50 DEEA C/C(=C\C(=O)NS(=O)(=O)c1ccc(Cl)cc1C#N)C1CC1 585079573 HHAXDKWFLSAQHW-RMKNXTFCSA-N 324.789 2.373 30 50 DEEA CN(C(C)(C)C#N)S(=O)(=O)c1cnc2onc(C3CC3)c2c1 585129232 CFILVGDEWSDAJG-UHFFFAOYSA-N 320.374 2.023 30 50 DEEA COC(=O)c1ccc(Br)cc1Cn1ccnc1C#N 252494681 OBPYUCHRQPXKLZ-UHFFFAOYSA-N 320.146 2.352 30 50 DEEA C=C(C)CNC(=O)[C@H]1CCC(=O)N(CCc2cccc(F)c2)C1 12478924 WFHTWJXPRYOEJR-HNNXBMFYSA-N 318.392 2.299 30 50 DEEA COc1c(C(=O)N2CC=C(c3ccc(C#N)cc3)CC2)cnn1C 412227638 NGKLYFZYCCESJJ-UHFFFAOYSA-N 322.368 2.230 30 50 DEEA CCCCC#C[C@](C)(O)CN[C@H](Cc1ccccc1)C(=O)O 3087452 OOQQMOMCIHDPIR-AEFFLSMTSA-N 303.402 2.217 30 50 DEEA C=CC[C@@]1(CO)CCCN(Cc2cccc(OCC(=O)O)c2)C1 219568124 OVAFTMFTLQCSKO-GOSISDBHSA-N 319.401 2.301 30 50 DEEA N#Cc1ncccc1S(=O)(=O)N1CCS[C@@H]2CCCC[C@H]21 253428831 BJJPWHMYNLKVAV-CHWSQXEVSA-N 323.443 2.002 30 50 DEEA C[C@H](C#N)N(C)C(=O)C1CCN(c2ccc(C#N)cc2F)CC1 410881088 BDBAKOZFCLWFRQ-GFCCVEGCSA-N 314.364 2.284 30 50 DEEA C=C1CN(C(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)C1 585127477 AZJJYBCSJIVJFQ-HNNXBMFYSA-N 302.374 2.336 30 50 DEEA COC(=O)O[C@H]1CC(C)=C2C(=O)C=C(C)[C@H]2[C@H]2OC(=O)[C@@H](C)[C@@H]12 1848443810 WBFTYXFEVUSNHU-GLLLDNPPSA-N 320.341 2.181 30 50 DEEA C=CCN1C(=O)/C(=C\c2cccc(Cl)c2)C(=O)NC1=S 12343716 UBQKURQFJVUKLQ-FLIBITNWSA-N 306.774 2.153 30 50 DEEA Cn1ccnc1[C@H]1OCC[C@@H]1/N=C(/O)[C@@H](C1CC1)N1CCCC1 328641344 XUGLDMRWRRMGPZ-ZNMIVQPWSA-N 318.421 2.081 30 50 DEEA C#CCN/C(=N/CC)NC[C@H]1CCCN(C)[C@H]1c1cccs1 241466164 NVFMUUWRMIQZQH-GDBMZVCRSA-N 318.490 2.319 30 50 DEEA CC1(C)OC(=CC=Nc2ccc(S(N)(=O)=O)cc2)OC1(C)C 254632488 VTJTZWPDYDFVNN-UHFFFAOYSA-N 324.402 2.482 30 50 DEEA CCN1CCN(/C(O)=N/C(C2CC2)C2CC2)C[C@@H]1c1ncc[nH]1 328628965 OGVJCZOJXLKCLP-CQSZACIVSA-N 317.437 2.191 30 50 DEEA CC(C)[C@H](Oc1ccccc1C#N)C(=O)N1CCn2cncc2C1 368191288 RTTYZQJFVIGGSD-KRWDZBQOSA-N 324.384 2.201 30 50 DEEA Cc1ccc(N(CCC#N)S(=O)(=O)N2CCCCC2)cc1 266056861 TYEVWNMFQSDYOJ-UHFFFAOYSA-N 307.419 2.446 30 50 DEEA Cc1n[nH]cc1CN[C@H]1CCCN(c2ccc(C#N)cc2F)C1 109351901 NOGGSORLOCYNTN-HNNXBMFYSA-N 313.380 2.488 30 50 DEEA CN(C)c1ncccc1O[C@H]1CCN(/C(O)=N/C2CC=CC2)C1 328629709 PCDVSKCDWYQLHB-AWEZNQCLSA-N 316.405 2.233 30 50 DEEA N#CC1(C#N)[C@@H](c2ccco2)N[C@@]23CCCC[C@@H]2[C@@]1(C#N)C(=N)O3 245257424 ZMVUGEXYMOTYHF-UTJXIGIESA-N 321.340 2.361 30 50 DEEA Cc1cc(C)c(C#N)c(NC[C@@H]2CCO[C@@H]2c2n[nH]c(C)n2)n1 685940049 DZCNJOCQHXBJAA-JSGCOSHPSA-N 312.377 2.186 30 50 DEEA Sc1nnc(COc2ccccc2)n1/N=C/c1ccccn1 1239365 NXWAHRRAEOJTAR-LICLKQGHSA-N 311.370 2.423 30 50 DEEA CC1=NN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])C(=O)/C1=N\O 13475797 GJOIQDZMZMNMLX-SXGWCWSVSA-N 316.195 2.166 30 50 DEEA C[C@]1(O)CCOC2(CCN(C(=O)c3cccc(C#N)c3)CC2)C1 257190198 LJTWWNSDJNJJGO-KRWDZBQOSA-N 314.385 2.094 30 50 DEEA C#CCCC1(CCC(=O)N2C[C@@H]3C[C@H]4C[C@H]3[C@@H]2[C@H]4OC)N=N1 2325886037 BHPSBGJYQGSQCR-CNBXADPUSA-N 301.390 2.224 30 50 DEEA C#CCCC1(CCNC(=O)[C@@H]2C[C@H](C)c3nc(C)cn3C2)N=N1 2325891983 SRUZCXOIHKUYTA-GXTWGEPZSA-N 313.405 2.397 30 50 DEEA COc1ccc2oc(=O)c(C(=O)C[n+]3ccc(C)cc3)cc2c1 2072132 KXENLJMTDYRLGQ-UHFFFAOYSA-N 310.329 2.280 30 50 DEEA Cc1ccc(S(=O)(=O)O[C@H]2CCCC3(C2)OCCO3)cc1 3132320 MEJQDAHLHDXDEV-ZDUSSCGKSA-N 312.387 2.386 30 50 DEEA COc1ccc([C@H]2CC(=O)NC3=C2C(=O)CCC3)c(OC)c1 4488902 NFHLPDYHXHSOBB-GFCCVEGCSA-N 301.342 2.314 30 50 DEEA CN1C(=O)[C@]2(C3=C1CCCC3=O)c1ccccc1-c1oc(N)nc12 4857882 RHMMQMGXWARUKU-SFHVURJKSA-N 321.336 2.002 30 50 DEEA C=C(C)COc1ccccc1C(=O)NCCSc1ncn[nH]1 55393427 VEUUXWHAWJOUGE-UHFFFAOYSA-N 318.402 2.282 30 50 DEEA CC(C)(O)C#Cc1cccc(C(=O)NC[C@H]2CCCCO2)c1 828172181 JEAXTGYVIHZDEJ-MRXNPFEDSA-N 301.386 2.108 30 50 DEEA N#Cc1cccnc1N1CCCO[C@H](CN2CCCCC2)C1 670437127 OFHITFROMBABFH-MRXNPFEDSA-N 300.406 2.034 30 50 DEEA Cc1c(C#N)c(N2C[C@@H]3CCOC[C@]3(CO)C2)nc2ccccc12 1857674623 QHOPANQZNBJGRO-IFXJQAMLSA-N 323.396 2.250 30 50 DEEA Cc1noc([C@H]2CCN(c3oc(-c4ccco4)nc3C#N)C2)n1 1857799340 XHFUWZXAWSDXMP-JTQLQIEISA-N 311.301 2.492 30 50 DEEA N#Cc1c(N)nc2c(c1-c1ccc(OCCO)cc1)CCCC2 67872380 JVSGNVNTTQEMQQ-UHFFFAOYSA-N 309.369 2.452 30 50 DEEA CC(O)=Nc1ccn([C@H]2CCN(Cc3ccc(CO)o3)C2)n1 328633670 STDYMJVFOLHQKG-LBPRGKRZSA-N 304.350 2.023 30 50 DEEA COc1ccc(OC)c([C@@H](O)CNc2nc(C)ccc2C#N)c1 127722945 FRGCTRNWIIJRHK-HNNXBMFYSA-N 313.357 2.424 30 50 DEEA Cc1cnn([C@H]2CCN(C(=O)Nc3snc(C)c3C#N)C2)c1 297540309 YLNSYKGPJLAPEY-NSHDSACASA-N 316.390 2.307 30 50 DEEA C=C(C)COc1cccc(NC(=O)NCCCC(=O)NC)c1 263656683 OGCXHQTVTJJEBF-UHFFFAOYSA-N 305.378 2.289 30 50 DEEA C=CCN(CC=C)C(=O)Cn1cc([N+](=O)[O-])c(C(F)(F)F)n1 170596270 XSKCOFZMTVORNI-UHFFFAOYSA-N 318.255 2.011 30 50 DEEA N#Cc1ccc(CN2C[C@@H](F)C[C@H]2CO)c(Br)c1 346373106 NFVUKCZMDMUFBQ-RYUDHWBXSA-N 313.170 2.225 30 50 DEEA CN(C)C(=O)C[C@]1(O)CCCN(c2ccc(Cl)cc2C#N)C1 591618799 UZEPIAWRBPDTRU-MRXNPFEDSA-N 321.808 2.021 30 50 DEEA N#C[C@H]1CN(Cc2cc(Cl)nc(C(F)(F)F)c2)CCO1 952991718 DGZAULQWJTXGFJ-VIFPVBQESA-N 305.687 2.478 30 50 DEEA Cc1ccccc1Cc1nnc(Cn2c(C)nc(C#N)c2C#N)o1 135482518 JVONARKCDZZQEQ-UHFFFAOYSA-N 318.340 2.265 30 50 DEEA Cc1nc(C)n(C[C@@H]2CCCN(C[C@@H](C#N)CCC#N)C2)n1 229515114 VYZJWRTXAXXBOV-HZPDHXFCSA-N 300.410 2.051 30 50 DEEA Cc1cc(=N[C@@H]2CC(=O)N(Cc3ccccc3)[C@H]2C)c(C#N)c[nH]1 425255452 GCLJGHZOPOTYCG-WMLDXEAASA-N 320.396 2.285 30 50 DEEA N#Cc1cc(F)c(N2CCCN(C(=O)C3CC3)CC2)c(F)c1 152834897 OGBSEBRUNAOCKE-UHFFFAOYSA-N 305.328 2.285 30 50 DEEA CC(O)=Nc1ccn([C@H]2CCN(c3nc(C)cnc3C)C2)n1 328614620 WJLNKDATCKQJGN-ZDUSSCGKSA-N 300.366 2.349 30 50 DEEA NC(=S)C(=NNc1cccc(Cl)c1)C(=O)N1CCCC1 254898456 SGIXSZJRCMTDKT-UHFFFAOYSA-N 310.810 2.016 30 50 DEEA Cc1cc(Cl)c2ncc(C#N)c(NC[C@](C)(O)C(=O)O)c2c1 263541512 DCGWYOHYDKHWOZ-HNNXBMFYSA-N 319.748 2.316 30 50 DEEA C=CCn1c(SCC(N)=O)nnc1-c1ccc(OCC)cc1 6725997 XQRADTSCXWVEHT-UHFFFAOYSA-N 318.402 2.107 30 50 DEEA COCCOCO[C@H]1CC[C@@]2(C)C(=O)[C@@H]3O[C@H]3C[C@@H]2C1(C)C 101141841 CHWXBLICQNKGGO-RKWLLSJHSA-N 312.406 2.175 30 50 DEEA CO[C@@H]1CN(C(=O)[C@H](C#N)Cc2ccc(C#N)cc2)CC[C@H]1C 281201227 MDNWXWGVFGMVGR-XOKHGSTOSA-N 311.385 2.124 30 50 DEEA Cc1cc(C)n(C[C@@H]2CN(c3snc(C)c3C#N)CCO2)n1 328810719 MPDMIOHHEOBAJM-ZDUSSCGKSA-N 317.418 2.042 30 50 DEEA CC1(C)C[C@@H](NCC(=O)NC2(C#N)CCCCC2)C(C)(C)O1 132602046 ZAEAKVFJCARUNC-CYBMUJFWSA-N 307.438 2.265 30 50 DEEA CCn1ncc(C#N)c1NS(=O)(=O)Cc1ccc(C)c(F)c1 187762373 URQYFKUNIVPIME-UHFFFAOYSA-N 322.365 2.164 30 50 DEEA CC[C@H](O)[C@H]1CCCCN1C(=O)CNc1ccc(C#N)cc1 585127352 YCHXTGIQBKHFQA-CVEARBPZSA-N 301.390 2.122 30 50 DEEA C#CCCC1(CCC(=O)N2CCC(c3cncn3C)CC2)N=N1 2325886376 SXXUDTHYYSGVPW-UHFFFAOYSA-N 313.405 2.482 30 50 DEEA C#CCCC1(CCNC(=O)c2[nH]c(-c3cccnc3)nc2C)N=N1 2325891660 UIFLZCBJVWSBBX-UHFFFAOYSA-N 322.372 2.476 30 50 DEEA O=c1c2ccccc2nc(SCC#CCO)n1-c1ccccc1 2694658 NYJWIEKOKZDWOF-UHFFFAOYSA-N 322.389 2.474 30 50 DEEA C#C[C@@H]1CCCC[C@@H]1OS(=O)(=O)c1cccc([N+](=O)[O-])c1 3106341 LZFVJNIEJMFGTK-RISCZKNCSA-N 309.343 2.492 30 50 DEEA C#CCOC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O 3900180 QTOXJJMRQGIBPL-UHFFFAOYSA-N 321.332 2.392 30 50 DEEA CCCN1CCC[C@@H]1/C(O)=N/[C@H]1CN(c2ccc(F)cc2)C1=O 329870477 BQOYQEYTVFTCRL-LSDHHAIUSA-N 319.380 2.372 30 50 DEEA CC(C)(C)OC(=O)N1CC2(COC2)[C@@](F)(/C(O)=N/C2CC2)C1 328592639 RISWUVFQVAVQIO-HNNXBMFYSA-N 314.357 2.081 30 50 DEEA N#Cc1ccc(C2=CCN(C(=O)[C@]3(O)CCSC3)CC2)cc1 378355964 RBZAVGXOUHJKSZ-KRWDZBQOSA-N 314.410 2.042 30 50 DEEA CC(C)Oc1ccc(C(=O)O)cc1C(=O)/C=C/c1cnnn1C 585136266 YLXQBCKWJUJCHR-AATRIKPKSA-N 315.329 2.197 30 50 DEEA C#CCCCCC(=O)NS(=O)(=O)c1ccccc1NCC 585135800 CARQDGWMKKINGU-UHFFFAOYSA-N 308.403 2.117 30 50 DEEA C[C@@H](CC1CN(C(=O)OC(C)(C)C)C1)Nc1cc(C#N)cnn1 1615615759 VZRIASUIWAOQFO-NSHDSACASA-N 317.393 2.406 30 50 DEEA N#Cc1cc(O)cc(C(=O)NC[C@H](CO)C2CCCCC2)c1 590511062 LDOOEOKZYPUIND-OAHLLOKOSA-N 302.374 2.182 30 50 DEEA COc1cc(C#N)ccc1CN1C[C@H](OC)C[C@H]1c1ncc[nH]1 591652612 BOXDFYUCGNRUFK-CABCVRRESA-N 312.373 2.252 30 50 DEEA C=CCOCCCC(=O)N(C)c1c(Br)cnn1C 1775998142 SZVVUVQKDQUHRZ-UHFFFAOYSA-N 316.199 2.128 30 50 DEEA COc1cccc(/C=N/Nc2ccc(S(=O)(=O)O)cc2)c1O 4952940 VUVJBMXDOOFBEY-OQLLNIDSSA-N 322.342 2.094 30 50 DEEA N#Cc1cc([N+](=O)[O-])cnc1N1CCO[C@H](c2ccccc2)C1 253424864 NYRGGTNFMKTXBQ-HNNXBMFYSA-N 310.313 2.439 30 50 DEEA CCCc1c(C#N)c(N)nc2c1CN(Cc1cccnc1)CC2 72130915 VXOBXEGQDDVMCH-UHFFFAOYSA-N 307.401 2.441 30 50 DEEA Cc1[nH]c(CN2CCC3(CCC(=O)N(C)C3)CC2)cc1C#N 584894131 WJUOJTOUBZPQPA-UHFFFAOYSA-N 300.406 2.029 30 50 DEEA Cc1c(NCC(=O)N[C@](C)(C#N)C2CC2)cnn1-c1ccccc1 170618773 ZTAUXSOFDXHDFG-GOSISDBHSA-N 323.400 2.401 30 50 DEEA Cc1c(Cl)cnc(N2CCN(CC(C)(C)O)C[C@@H]2C)c1C#N 275823871 NKOGJDLHMLWUOT-NSHDSACASA-N 322.840 2.197 30 50 DEEA C[C@@H](c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)N1CCOCC1 169810190 RIQMSWOLENZXFK-AWEZNQCLSA-N 317.238 2.379 30 50 DEEA in-vitro COc1ccc(S(=O)(=O)N2CCCC(C)(C)[C@@H]2C#N)cc1 277537382 WBWISCLGBZRGLR-AWEZNQCLSA-N 308.403 2.398 30 50 DEEA N#Cc1c[nH]c(-c2nc(-c3ccc(C(=O)NC4CC4)cc3)no2)c1 253419184 KJPSRYIGKKFZFN-UHFFFAOYSA-N 319.324 2.496 30 50 DEEA Cc1cc(F)cc(S(=O)(=O)N(C)c2cc(C#N)ccn2)c1 390835735 WKHMXSSKLYYPIW-UHFFFAOYSA-N 305.334 2.226 30 50 DEEA C#CCCC1(CCNC(=O)c2ccc3c(c2)COC(=O)N3)N=N1 2325887431 QNHJCSUKQQRJPA-UHFFFAOYSA-N 312.329 2.444 30 50 DEEA CCCN/C(CCC)=C1\C(=O)CC(C)(C)[C@H](C(=O)OC)C1=O 100319285 ITBANESXQGTFFG-CMPYXILNSA-N 309.406 2.398 30 50 DEEA C=CCNC1=C(C(=O)CCC)C(=O)CC(C)(C)[C@H]1C(=O)OC 102942606 RRHZPUZJMCQPQP-CQSZACIVSA-N 307.390 2.174 30 50 DEEA Cc1nc([C@H](C)NC(=O)Cn2c(C)c(C#N)c3ccccc32)n[nH]1 67712607 CCZKQBJIVWYIBI-JTQLQIEISA-N 322.372 2.125 30 50 DEEA CO[C@@H]1CCC[C@@H](C(=O)N2CC(=O)Nc3ccc(C#N)cc32)C1 332254649 DFHXNKQCSBXSDE-CHWSQXEVSA-N 313.357 2.049 30 50 DEEA N#Cc1ccccc1NC(=O)C[C@H]1Nc2ccccc2NC1=O 46782 YXMSKPHUAAJUQP-OAHLLOKOSA-N 306.325 2.320 30 50 DEEA C#CCCC1(CCC(=O)NC[C@H]2CN(C)CCC2(F)F)N=N1 952880188 DHWKALNAWPYKSU-LBPRGKRZSA-N 312.364 2.045 30 50 DEEA COCCn1ccnc1[C@@H]1N(C(=O)C#CC(C)C)CC1(C)C 952890910 NCLPPCXSBAQZAK-HNNXBMFYSA-N 303.406 2.098 30 50 DEEA C=CC[C@]1(C(=O)O)CCCN(C(=O)Cc2csc(C)n2)C1 91643447 NZKUHEDTZSSVNP-HNNXBMFYSA-N 308.403 2.264 30 50 DEEA C[C@@H](CC(=O)NS(=O)(=O)CC1(C#N)CC1)C1CCCCC1 793196248 HSKAUZPYLOWYOG-LBPRGKRZSA-N 312.435 2.343 30 50 DEEA Cc1nc(O)c2c(n1)[C@]1(CCCN(c3cc(C#N)ccn3)C1)CC2 1857711374 WDTJICPWWRYDBJ-GOSISDBHSA-N 321.384 2.242 30 50 DEEA C#CC[C@H](NC(=O)[C@H](Cc1ccccc1)CC(C)C)C(=O)O 2325777954 RVLLUEYCFGXIGF-HOTGVXAUSA-N 301.386 2.484 30 50 DEEA C=CCn1cc(CN(CCCOC)C2CCN(C)CC2)c(C)n1 55199370 RHWDMISBZAAOIB-UHFFFAOYSA-N 320.481 2.310 30 50 DEEA Cn1nc(N/C(O)=N/CC2(C3CC3)CCC2)cc1OC(F)F 330241113 IVRSWQXDRBYDGB-UHFFFAOYSA-N 314.336 2.928 30 50 DEEA N#Cc1ccccc1N1CCC[C@H](Nc2ccc(C(N)=O)cn2)C1 364876345 HYWYYOUFDPAHCS-HNNXBMFYSA-N 321.384 2.133 30 50 DEEA O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1N=Cc1ccc(F)cc1 244742181 ODCVGMSMXQKDGK-WGGGBPLMSA-N 310.328 2.213 30 50 DEEA COC1(c2nccn2C)CCN(Cc2ccc(C#N)cc2)CC1 952992342 KCXRQEINLUZMII-UHFFFAOYSA-N 310.401 2.429 30 50 DEEA C=CCOc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)cc1 4163865 WHSLHTHZZIKJBD-AWEZNQCLSA-N 302.330 2.052 30 50 DEEA N#Cc1cc(C(=O)N2C[C@@H](O)C[C@@H]2c2ccc(F)cc2)ccn1 225423243 OSMVCALEBGDHDA-JKSUJKDBSA-N 311.316 2.040 30 50 DEEA COc1nccc(B2OC(C)(C)C(C)(C)O2)c1Br 307300873 WPDXJRITINVJGN-UHFFFAOYSA-N 313.988 2.152 30 50 DEEA CCc1cc(N2CCC(Nc3ccnc(C#N)c3)CC2)ncn1 283708838 DMRRMVRGAMBTEZ-UHFFFAOYSA-N 308.389 2.387 30 50 DEEA CC(C)c1cc(C(=O)N2CCN(c3ccc(C#N)cc3)CC2)n[nH]1 870094351 IQNVGLIOAJKSSF-UHFFFAOYSA-N 323.400 2.367 30 50 DEEA Cc1c([C@H]2OCC[C@@H]2Nc2ccc(Cl)c(C#N)n2)cnn1C 328612927 QDBMUKIPJIQBRP-SWLSCSKDSA-N 317.780 2.591 30 50 DEEA CC[C@H](C)[C@H](/N=C(/O)N1CCCN(CC)C(=O)C1)C(F)(F)F 328587808 IGVWTJXVCWVAMJ-JQWIXIFHSA-N 323.359 2.432 30 50 DEEA Cc1cnc([C@@H](C)NC(=O)c2cccc(C#CC(C)(C)O)c2)[nH]1 534666186 WTSLXPRUKWQYKW-CYBMUJFWSA-N 311.385 2.332 30 50 DEEA C=CCNC(=O)CS(=O)(=O)c1cc(C(C)(C)C)ccc1C 170617120 KJPVCPCIRXOROC-UHFFFAOYSA-N 309.431 2.368 30 50 DEEA COC(C)(C)CC(=O)N1CCN(c2cccc(F)c2C#N)CC1 279616032 XTUWIEBWPQWWLP-UHFFFAOYSA-N 319.380 2.161 30 50 DEEA CCOC(=O)C1=C(C)N/C(=C/c2ccc(OC)cc2OC)C1=O 112386 SOAATWOJVUNHOV-MDWZMJQESA-N 317.341 2.054 30 50 DEEA C=CC[C@H]1CC=C[C@H](C)N1C(=O)c1cccc(-n2cnnc2)n1 216534421 VFXXKJYJEHCSAM-KBPBESRZSA-N 309.373 2.398 30 50 DEEA Cc1occc1/C(O)=N/[C@H]1CCCN(c2nccnc2O)C1 328653106 WTHDXDAUQHAMSK-NSHDSACASA-N 302.334 2.057 30 50 DEEA Cc1c(CNCCCCN2C[C@@H](C)O[C@H](C)C2)cc(C#N)n1C 126820125 GLCBAAOAXUHOSM-HUUCEWRRSA-N 318.465 2.184 30 50 DEEA C#CCCC1(CCC(=O)N2CC[C@@H](Oc3ccncc3)C2)N=N1 952880835 IWRLPIULHWRRKY-OAHLLOKOSA-N 312.373 2.417 30 50 DEEA C[C@@H]1CC(N(C)C(=O)CNc2ccc(C#N)cc2)C[C@@H](C)O1 1875297079 BPFWEBYHENZZKX-CHWSQXEVSA-N 301.390 2.385 30 50 DEEA N#Cc1nccnc1N1CCC[C@@H](c2ncc(C(F)(F)F)[nH]2)C1 225519578 XWZYQMGNQQVBQG-SECBINFHSA-N 322.294 2.474 30 50 DEEA C[C@@H](Oc1ccccc1C#N)C(=O)N1CCc2ccnc(O)c2C1 365177424 KWMLUEDAKWSTPE-GFCCVEGCSA-N 323.352 2.011 30 50 DEEA Cn1cc(-c2cc(-c3cccc(C(=O)O)c3)nc(N)c2C#N)cn1 71760414 AYZQCCTUYPDYKD-UHFFFAOYSA-N 319.324 2.301 30 50 DEEA CC(=O)N1CCO[C@H]2CCN(c3ccc(Cl)cc3C#N)C[C@@H]21 886034137 UMAIDTABHINZPS-HOTGVXAUSA-N 319.792 2.038 30 50 DEEA Cn1ncc(C#N)c1NC(=O)c1cccc(Br)c1 4821403 VBGHZKNJDYOTAX-UHFFFAOYSA-N 305.135 2.307 30 50 DEEA COc1ccc(/C=N\Nc2ncccc2[N+](=O)[O-])c(OC)c1 4947425 DYSQLYVZGCCSEQ-SXGWCWSVSA-N 302.290 2.453 30 50 DEEA Cn1cncc1[C@@H]1C[C@@H](NC(=O)c2sccc2C#N)CCO1 328644399 ZHAXAOKFFGXZKE-AAEUAGOBSA-N 316.386 2.003 30 50 DEEA Cc1ccc(/C(O)=N/C2CCN(C(=O)CC(C)C)CC2)c(O)n1 330505956 KYCWVXJEILEWGL-UHFFFAOYSA-N 319.405 2.437 30 50 DEEA N#Cc1c[nH]c(C(=O)N2CCC(OCc3ccccn3)CC2)c1 426519280 QIFQNEONVHTYCV-UHFFFAOYSA-N 310.357 2.103 30 50 DEEA C=CC[C@@]1(CO)CCCN(S(=O)(=O)Cc2ccccc2)C1 91645329 PVWMUSJZDBQKRO-MRXNPFEDSA-N 309.431 2.167 30 50 DEEA N#Cc1ccnc(N2CCC[C@H](OC(=O)c3cscn3)C2)c1 170611836 WPLQCGQKEQBWJJ-LBPRGKRZSA-N 314.370 2.236 30 50 DEEA C=CCn1nnc(NC(=O)c2cc3ccccc3cc2OC)n1 10010785 NMQWXYAHRMRBQW-UHFFFAOYSA-N 309.329 2.273 30 50 DEEA Cc1cc(C(=O)NC(C)C)ccc1B1OC(C)(C)C(C)(C)O1 170004165 XHELTIPXHDKFFV-UHFFFAOYSA-N 303.211 2.432 30 50 DEEA C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)Cc1c(C)nc(C)[nH]c1=O 67920042 UWWUDCLWYMRUJJ-BXUZGUMPSA-N 301.390 2.051 30 50 DEEA Cn1cncc1[C@@H]1C[C@H](N/C(O)=N/C[C@H]2CCCS2)CCO1 328615320 ATIBRNDNAYJPNB-BZPMIXESSA-N 324.450 2.039 30 50 DEEA C#C[C@H](C)NS(=O)(=O)c1cccc(C)c1Br 193518214 RYZJLUHUAKATNN-VIFPVBQESA-N 302.193 2.058 30 50 DEEA C=C(C)CN1CCN([C@H](C(=O)O)c2cc(C)ccc2OC)CC1 1506425722 CVRGMQONVYITAW-KRWDZBQOSA-N 318.417 2.323 30 50 DEEA COC[C@@H](CCO)Nc1ccc(C#N)c(Br)c1F 228296294 JBWBMELORUWPCN-SECBINFHSA-N 317.158 2.269 30 50 DEEA Cc1cc(C#N)c(N2C[C@@H](O)[C@H](Cc3ccncc3)C2)nc1C 1704299134 MVICOPMZPLZDCH-IAGOWNOFSA-N 308.385 2.005 30 50 DEEA Cc1c(C#N)c(N2C[C@H]3COC[C@@H](C2)CN3C)nc2ccccc12 1875244689 PWYCFTDQBRHWGC-CABCVRRESA-N 322.412 2.182 30 50 DEEA CN(C)C/C=C/C(=O)N[C@H](c1cccc(C#N)c1)C(F)(F)F 1875376771 HWCBYAJJXINNPG-BTKRWWFXSA-N 311.307 2.396 30 50 DEEA N#Cc1nccnc1N1CCN(C/C=C/c2ccccc2)CC1 65387049 VFRUNOGEEYHACO-QPJJXVBHSA-N 305.385 2.184 30 50 DEEA CNC(=O)c1ccccc1NC=C1C(=O)c2ccccc2C1=O 2561953 PFEMBUFEZNKXHW-UHFFFAOYSA-N 306.321 2.421 30 50 DEEA Cc1cc(C)c(C#N)c(N2CC(C)(C)O[C@]3(CCOC3)C2)n1 373685604 UPHJSWDCUANWPH-QGZVFWFLSA-N 301.390 2.344 30 50 DEEA CC(=O)Nc1c[nH]nc1[C@@H]1CCCN(Cc2ccc(C#N)o2)C1 374788559 PMICDPPCFYTCEJ-GFCCVEGCSA-N 313.361 2.212 30 50 DEEA CS(=O)(=O)Nc1ccc(Oc2ncc(C#N)cc2Cl)cn1 225533440 DJMGXFOTVVDDLT-UHFFFAOYSA-N 324.749 2.165 30 50 DEEA C#CCCC1(CCC(=O)N2C[C@@H](C)O[C@@]3(CCCOC3)C2)N=N1 952880258 DXVKZTJKKNJRLS-ZBFHGGJFSA-N 319.405 2.139 30 50 DEEA N#Cc1cc2c(nc1N1CCC[C@@H]1[C@@H]1CCCOC1)COCC2 1875299134 AIXFPXJSQNGMKT-RHSMWYFYSA-N 313.401 2.421 30 50 DEEA CC(=O)C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1ccccc1F 381180 DWKLFZQIVRMCLB-ABAIWWIYSA-N 319.332 2.289 30 50 DEEA CCn1cnnc1CC/N=C(/O)[C@@H]1CCc2cccc(O)c21 328590383 HBZIGHAUCZQNNX-GFCCVEGCSA-N 300.362 2.233 30 50 DEEA N#Cc1ccc(CNC(=O)c2ccccc2-c2nc[nH]n2)cc1 97675480 KIOIBCSZMQHCSX-UHFFFAOYSA-N 303.325 2.273 30 50 DEEA Cc1ccc(-c2ncc(C(=O)N3CCC[C@H](C#N)C3)c(=O)[nH]2)cc1 91808837 IXTZBHAWBKZSJN-CYBMUJFWSA-N 322.368 2.121 30 50 DEEA N#CC1(C#N)[C@@H]2c3ccccc3[C@H]3C=C[C@H]([C@H]2C3=O)C1(C#N)C#N 247692691 XHBKPFKUYZMYPO-KLHDSHLOSA-N 310.316 2.319 30 50 DEEA CN(C)c1ccnc(C(=O)N[C@]2(C#N)CCc3ccccc3C2)c1 190793633 FKUOIADHMCGAIO-LJQANCHMSA-N 320.396 2.329 30 50 DEEA C=CCn1c(CNC(=O)c2ccc(C)s2)nnc1SC 14995647 ROCBJRLOOVELKG-UHFFFAOYSA-N 308.432 2.486 30 50 DEEA N#Cc1ccc(NC[C@H]2CCc3nc(C(F)(F)F)cn3C2)nc1 328635490 UVZGJYZSOFCLAK-LLVKDONJSA-N 321.306 2.843 30 50 DEEA CN1C(=O)c2ccc(NC(=O)c3ccc(C#N)cc3F)cc2C1=O 4843229 QYNXMJCOCBGOTE-UHFFFAOYSA-N 323.283 2.175 30 50 DEEA Cn1cc([C@H]2OCC[C@@H]2/N=C(/O)c2cccc3nc[nH]c23)cn1 328616414 BPUHWTHMNLZXML-DZGCQCFKSA-N 311.345 2.131 30 50 DEEA C=CCN(Cc1cccc([N+](=O)[O-])c1)C(=O)[C@H]1CC[C@H](N)C1 153844670 XGZUBSKOEVLUJQ-KBPBESRZSA-N 303.362 2.237 30 50 DEEA CC(C)(C)n1cc(/C(O)=N/[C@@H](CC(=N)O)C2CCOCC2)nn1 331081180 LUNPQXRJAJXCBT-NSHDSACASA-N 323.397 2.058 30 50 DEEA N#C[C@@H]1CN(C(=O)Cc2coc3ccccc23)CCN1C1CC1 375803153 ZBVUZQQEQBXGJH-OAHLLOKOSA-N 309.369 2.174 30 50 DEEA C=CCC[C@H](CN1CCCN(C)CC1)Oc1ccc(C#N)nc1 72426538 YZWCXPDTRIADQD-GOSISDBHSA-N 314.433 2.304 30 50 DEEA CN(C[C@@H]1CCCN(C)[C@H]1c1ccnn1C)c1ccnc(C#N)c1 284800634 IAJBIAGWHVNGRU-KBXCAEBGSA-N 324.432 2.206 30 50 DEEA Cc1nc(N2CCC(O)(CN3CCCCC3)CC2)ccc1C#N 1363745796 DBUJZAYXHSBDLC-UHFFFAOYSA-N 314.433 2.079 30 50 DEEA Oc1ccc(/C=N/N2CCN(Cc3ccccc3)CC2)c(O)c1 19419371 ZNLCFUANDRZZHY-CPNJWEJPSA-N 311.385 2.250 30 50 DEEA Cc1cc(O)ncc1C(=O)N1CCO[C@H](c2cccc(C#N)c2)C1 371362312 VLEYEDATIVWWNB-INIZCTEOSA-N 323.352 2.181 30 50 DEEA CCOC(=O)/C(C(=O)c1ccccc1)=C(/N)NCc1ccccc1 100986319 KHHHBAUOHOTSQL-VLGSPTGOSA-N 324.380 2.393 30 50 DEEA Cc1nccn1C1(C(=O)O)CCN(Cc2ccccc2C#N)CC1 72424407 WWSYODGPCKHSPP-UHFFFAOYSA-N 324.384 2.139 30 50 DEEA Cc1ccn2cc(CNCc3cc(C#CCO)cs3)nc2c1 952860255 JQTFKXXNHPWTPX-UHFFFAOYSA-N 311.410 2.338 30 50 DEEA N#C[C@@H]1CSCCN1C(=O)c1ccc(Cl)cc1[N+](=O)[O-] 271673034 BETDULDIHLABQJ-SECBINFHSA-N 311.750 2.329 30 50 DEEA NS(=O)(=O)c1ccc(N/C=C/C(=O)c2ccccc2)cc1 296023 RQYZWBKWFKVNDK-ZHACJKMWSA-N 302.355 2.143 30 50 DEEA CC(C)n1cnc(S(=O)(=O)N(C)c2ccc(C#N)cc2)c1 585129120 YLDCDGRXEMYHGG-UHFFFAOYSA-N 304.375 2.161 30 50 DEEA C#CC1(NC(=O)c2c(Br)c(C)nn2C)CCCC1 2325761481 VSLKRNNWDLANQZ-UHFFFAOYSA-N 310.195 2.167 30 50 DEEA N#Cc1cnc(NC[C@H]2CCc3nc(C(F)(F)F)cn3C2)cn1 328628355 NQZSZNINYHGPMB-SECBINFHSA-N 322.294 2.238 30 50 DEEA CC(C)S(=O)(=O)c1cccc(B2OC(C)(C)C(C)(C)O2)c1 217047751 NHFQKZNVPWZSAS-UHFFFAOYSA-N 310.224 2.168 30 50 DEEA COC(=O)[C@@H](F)Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1 1857785123 NOMZTHUDDWMODN-ZDUSSCGKSA-N 308.158 2.039 30 50 DEEA C=CCOCCCC(=O)Nc1n[nH]c(-c2cccc(C)n2)n1 1775988640 OAQRJHRDQFZYCI-UHFFFAOYSA-N 301.350 2.096 30 50 DEEA C[C@H](N[C@H]1CCCC[C@H]1NS(C)(=O)=O)c1ccc(C#N)cc1 252516639 VMXVKEUVFFFOEW-VBNZEHGJSA-N 321.446 2.069 30 50 DEEA Cc1nc(C/N=C(/O)c2cn(C)nc2[C@@H]2CCOC2)cs1 328622263 IJHCAKBHTDIKBR-SNVBAGLBSA-N 306.391 2.194 30 50 DEEA CC(C)[C@H](C(=O)N1CCN(C(=O)CC#N)CC1)c1ccccc1 288144028 NRFMVJMMMBTKJH-KRWDZBQOSA-N 313.401 2.011 30 50 DEEA C=CCN1CC[C@H](CNC(=O)CCn2cnc3ccccc32)C1 952961075 HAQXWVMICRIZOR-OAHLLOKOSA-N 312.417 2.051 30 50 DEEA CO[C@H]1C[C@H](c2nnc(C)o2)N(Cc2cc(C#N)ccc2F)C1 1775957829 OVWHSAZUCITDJH-DZGCQCFKSA-N 316.336 2.351 30 50 DEEA COc1ccc(/C(N)=N/OC(=O)c2ccccc2C)cc1OC 4888945 MUQKDLZIADOZFE-UHFFFAOYSA-N 314.341 2.490 30 50 DEEA C#CC(CC)(CC)NS(=O)(=O)c1ccc(OC)cc1OC 6741753 JAITWIHODGDGMK-UHFFFAOYSA-N 311.403 2.174 30 50 DEEA C=C(C)COc1ccccc1C(=O)N1CC[C@@H](C(=O)NCC)C1 55090557 YDIWLMCTNQLRBB-CQSZACIVSA-N 316.401 2.240 30 50 DEEA CCNc1c(B2OC(C)(C)C(C)(C)O2)cc(C#N)cc1[N+](=O)[O-] 170008433 GIQSKKXIWAIHNX-UHFFFAOYSA-N 317.154 2.197 30 50 DEEA O/C(CCc1ccoc1)=N/[C@@H]1CCCN(c2nccnc2O)C1 328637529 ORIWHEWCNWWTLO-CYBMUJFWSA-N 316.361 2.333 30 50 DEEA N#Cc1ccc(C(=O)NC2CCN(c3ccccc3F)CC2)cn1 219299651 MPIBOVUDVZGCTK-UHFFFAOYSA-N 324.359 2.491 30 50 DEEA CCC[C@H](C)c1cc(NS(=O)(=O)c2ccc(C#N)nc2)[nH]n1 159878479 UYSYYVOUQKNYTQ-JTQLQIEISA-N 319.390 2.381 30 50 DEEA Cc1cc(C#N)c(NCCCOC2CCN(C)CC2)nc1C 534585929 JYMSAYUUSDGXIS-UHFFFAOYSA-N 302.422 2.483 30 50 DEEA Cn1ccc(N2CCC[C@@H](O/N=C/c3ccccc3F)C2=O)n1 170642573 QDXWLTWWTCOEBT-XWAFYUISSA-N 316.336 2.105 30 50 DEEA N#Cc1cc(C(=O)N(Cc2ccncc2)C[C@H]2CCCO2)ccn1 193046625 SKECDIZDXRBDFN-QGZVFWFLSA-N 322.368 2.170 30 50 DEEA Cc1nc(N(C)CC[C@H]2CCCCO2)c(C#N)cc1C(=O)O 1529120169 VTOAUNVRMRUNHI-CYBMUJFWSA-N 303.362 2.355 30 50 DEEA N/C(=N/OC(=O)c1ccccc1F)c1ccc([N+](=O)[O-])cc1 18161834 PDVHJMJFGRFDBY-UHFFFAOYSA-N 303.249 2.211 30 50 DEEA C#CCCC1(CCC(=O)NC[C@@H](c2cccnc2)N(C)C)N=N1 952880667 HXBRPBSRLPYPCT-HNNXBMFYSA-N 313.405 2.156 30 50 DEEA C=CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1cccc(OC)c1 4949548 SBPPRUKXWMEJRP-CQSZACIVSA-N 318.398 2.217 30 50 DEEA C=CCNC(=O)c1ccc(OCCOC)c(Br)c1 8723068 QHDGINFVMNESSN-UHFFFAOYSA-N 314.179 2.390 30 50 DEEA CN(C)c1cc(C(=O)Nc2ccc(C#N)cn2)cc(Cl)n1 112814118 MJGDHMUUVYSZEK-UHFFFAOYSA-N 301.737 2.320 30 50 DEEA CN(C)c1cnc(/C(O)=N/[C@@H](CCO)C2CCCCC2)cn1 330752220 ILISOQXCLXZORC-ZDUSSCGKSA-N 306.410 2.179 30 50 DEEA COc1ccc(CN2CC[C@H](n3ccc(N=C(C)O)n3)C2)cn1 328619309 FSGFWEYOLGEFOK-AWEZNQCLSA-N 315.377 2.342 30 50 DEEA CN(Cc1nc[nH]n1)/C(O)=N/[C@H]1CCOC2(CCCCC2)C1 328893636 VCYVAOWWMPJLSA-LBPRGKRZSA-N 307.398 2.032 30 50 DEEA Cc1noc(C)c1C[C@@H](C)/N=C(/O)Nc1ncn(C(C)(C)C)n1 329694406 BEYIMZOUHOSZDX-SECBINFHSA-N 320.397 2.595 30 50 DEEA C[C@H](C#N)N(C)S(=O)(=O)c1ccc(F)c(C(F)(F)F)c1 241701817 QLKWBCLLIPLGJB-SSDOTTSWSA-N 310.272 2.377 30 50 DEEA C=C(C)C[C@H](NC(C)=O)C(=O)Nc1ccc(CCN(C)C)cc1 585102507 VHMDNJALCAAZDJ-KRWDZBQOSA-N 317.433 2.200 30 50 DEEA C=CCOc1ccc(C(=O)N2CCN(C(=O)OCC)CC2)cc1 4868991 HMYUVAHLSALPLK-UHFFFAOYSA-N 318.373 2.166 30 50 DEEA CC(C)(C)[C@](C)(C#N)NC(=O)C1CN(C(=O)C2CCCCC2)C1 331975002 NLZFKSPPGWJFLQ-SFHVURJKSA-N 319.449 2.470 30 50 DEEA N#Cc1cc(CN2CCOC[C@@H]2[C@H]2CCC[C@@H]2O)ccc1F 284699591 GHXIUFSSSHUGLR-OIISXLGYSA-N 304.365 2.059 30 50 DEEA CO[C@@H](C)CCC(=O)N1CC[C@@H](n2ccc(N=C(C)O)n2)C1 328612743 PQBAAGONFWHJCP-WCQYABFASA-N 308.382 2.080 30 50 DEEA O=[S@@+]1(O)CC[C@@H](NC(=S)Nc2ccc(Cl)cc2)C1 334158953 JGWLYAUOJNYCHF-SNVBAGLBSA-P 305.832 2.371 30 50 DEEA C=CCn1c(SC[C@H]2CCCO2)nnc1C1CCNCC1 426582891 UPGMXYWSCULJFT-CYBMUJFWSA-N 308.451 2.202 30 50 DEEA Cc1ccc(-c2cc(C(=O)NC3(C#N)CCOCC3)[nH]n2)cc1C 187034021 CURBLSFBFDBRDH-UHFFFAOYSA-N 324.384 2.496 30 50 DEEA CCCc1cc(=O)[nH]c(/N=C(\N)Nc2cccc(Cl)c2)n1 20064257 HHJGRUDFWLMVNG-UHFFFAOYSA-N 305.769 2.434 30 50 DEEA O=C(C(C1CCC1)C1CCC1)N1CC[C@@H](N/C(O)=N/C2CC2)C1 329087716 HLQWKRPUIGSPQT-OAHLLOKOSA-N 319.449 2.470 30 50 DEEA CCc1ccnc(C(=O)N2CC[C@@H](Oc3ccc(C#N)cn3)C2)c1 366383893 IEIVFXQQODXXJG-OAHLLOKOSA-N 322.368 2.204 30 50 DEEA N#Cc1ccc(NC(=O)CN2CCN(c3ccccc3)CC2)cc1 55564334 ZGHHKHRCRUYHMN-UHFFFAOYSA-N 320.396 2.319 30 50 DEEA N#Cc1ccccc1N1CCN(C(=O)[C@@H]2CCCOCC2)CC1 365837645 WVFMHRMXKKZXIH-OAHLLOKOSA-N 313.401 2.024 30 50 DEEA C[C@@H]1CCCCN1C1CN(Cc2cc(C#CCO)cs2)C1 828644540 AVBVBZGXFSTUJY-CQSZACIVSA-N 304.459 2.151 30 50 DEEA C#CCCC1(CCC(=O)N[C@H](C(=O)O)c2ccccc2F)N=N1 1616030708 DYWHGTBVRDASHF-AWEZNQCLSA-N 317.320 2.423 30 50 DEEA CC1(C)OB(c2ccc(N3CCC(=O)CC3)c(F)c2)OC1(C)C 169745881 FHDDBZKNBFPROU-UHFFFAOYSA-N 319.185 2.294 30 50 DEEA N#Cc1cccc(NC(=O)N[C@@H](C(N)=O)c2ccc(F)cc2)c1 225510730 TVFGIZVRJWBPFQ-CQSZACIVSA-N 312.304 2.045 30 50 DEEA CN(Cc1nc[nH]n1)/C(O)=N/CC12CC3CC(CC(C3)C1)C2 328590493 VANNJGXQOYIGPT-UHFFFAOYSA-N 303.410 2.367 30 50 DEEA C#C[C@H](NC(=O)Nc1ccc(S(C)(=O)=O)cc1)C(C)(C)C 491627594 LBRSNZHCGOWZMR-ZDUSSCGKSA-N 308.403 2.260 30 50 DEEA Cc1cccc(N(C)S(=O)(=O)c2ccc(C#N)cc2F)n1 127428696 BUEPKJTYFLKHPY-UHFFFAOYSA-N 305.334 2.226 30 50 DEEA C=CCN1CCC(NC(=O)N2CCCC[C@H]2c2cn[nH]c2)CC1 182736538 GNJLEKYXDGUBKY-INIZCTEOSA-N 317.437 2.297 30 50 DEEA N#Cc1cnn2c(=O)nc(SCC3[C@@H]4CCCCC[C@@H]34)[nH]c12 2325873600 MSDADOXHBPMCAN-GHMZBOCLSA-N 315.402 2.208 30 50 DEEA C=CCNC(=O)CCCCCN1C(=O)c2ccccc2C1=O 1808082 POOHEKATRLOZHU-UHFFFAOYSA-N 300.358 2.145 30 50 DEEA C#Cc1c(C)c(C(=O)OCC)nn(-c2ccc(C)c(C)c2)c1=O 2991572 NCPHENXXIQJETG-UHFFFAOYSA-N 310.353 2.316 30 50 DEEA O=C1C[C@@H](/C(O)=N/c2ncn[nH]2)CN1c1ccccc1Cl 23142865 BUDFDVMHNFNQQP-MRVPVSSYSA-N 305.725 2.099 30 50 DEEA COc1ccccc1[C@@H](C#N)NC(=O)c1cc(N(C)C)ccn1 130686207 QTZIZLMNNLDJGI-OAHLLOKOSA-N 310.357 2.151 30 50 DEEA N#Cc1cccnc1N[C@H]1CCOC[C@@H]1OCc1ccccn1 1565531002 WVDKICHPJJYRAA-HOTGVXAUSA-N 310.357 2.134 30 50 DEEA Cc1ccc(-c2cnc(N3CCC[C@H](O)C3)nc2)cc1CC#N 600795230 WAJIKZGNHRKSDO-KRWDZBQOSA-N 308.385 2.479 30 50 DEEA C#CCN(Cc1ccco1)C(=O)c1cncc(-c2cnn(C)c2)c1 2325724065 QZAWCFMGQCULSP-UHFFFAOYSA-N 320.352 2.351 30 50 DEEA C#C[C@]1(O)CCC[C@H](NC(=O)Nc2cnc(F)c(Cl)c2)C1 2325781847 UQDVZWLFLMVUPD-XPTSAGLGSA-N 311.744 2.303 30 50 DEEA C#CCCC1(CCNC(=O)Cc2csc3nc(C)cn23)N=N1 2325900986 PLVBVGVKELCQMU-UHFFFAOYSA-N 315.402 2.329 30 50 DEEA C#CCN(Cc1ccco1)C(=O)CCC(=O)NC1CCCC1 55340910 AGVTXUUJRJWERV-UHFFFAOYSA-N 302.374 2.080 30 50 DEEA Cc1cc(C(=O)N2CC(/N=C(/O)C3CC3)C2)nn1[C@H](C)C1CC1 330306771 LLOSZAXNLRPBFE-LLVKDONJSA-N 316.405 2.353 30 50 DEEA CN(C)C(=O)C(=O)c1cccn1-c1cccc(Cl)c1C#N 4054733 SEDAEBBGVPWXMP-UHFFFAOYSA-N 301.733 2.273 30 50 DEEA C[C@H](/N=C(/O)C1(C(=O)N(C)C)CC1)[C@H]1CCCN(C2CCC2)C1 329397910 WTCRLTGKBCDLKH-KBPBESRZSA-N 321.465 2.464 30 50 DEEA C[C@@H]1C[C@@H](C)CN(C2=NC(=O)[C@H](C#N)C3(CCCCC3)N2)C1 37065713 ZIHPNPDQCDULFX-MCIONIFRSA-N 302.422 2.293 30 50 DEEA C=CC[C@@]1(CO)CCCN(C(=O)COc2cccc(F)c2)C1 92028626 DBHUCJRYPZXKCI-QGZVFWFLSA-N 307.365 2.382 30 50 DEEA CC/N=C(/NCc1ncnn1C)N[C@@H](C)c1cccc(Cl)c1 86651200 WQDZPIJYALELLC-NSHDSACASA-N 320.828 2.285 30 50 DEEA COc1nc(C)cc(N2CCC[C@@](C#N)(c3ccccn3)C2)n1 585098919 RFGAJLZTRGIRSJ-KRWDZBQOSA-N 309.373 2.250 30 50 DEEA CC[C@H]1C[C@@H](O)CC2(CCN(c3ncccc3C#N)CC2)O1 1857714413 SZYWMFUZEFMTBM-CABCVRRESA-N 301.390 2.242 30 50 DEEA C#CCCC1(CCC(=O)N2CC[C@@]3(CCCN(C)C3)C2)N=N1 952881652 PHMQHRYPSLRRCF-MRXNPFEDSA-N 302.422 2.286 30 50 DEEA Nc1nc(Cl)cc(N/N=C/c2ccnn2-c2ccccc2)n1 1776002602 RKCIHMCYRDLUEA-RQZCQDPDSA-N 313.752 2.344 30 50 DEEA C#CCCC1(CCNC(=O)[C@@H](Cc2cnc[nH]2)n2cccc2)N=N1 2325901105 UHFDCHOOYISXHQ-OAHLLOKOSA-N 324.388 2.077 30 50 DEEA C=CCn1nnc(NC(=O)COc2ccc(C(C)(C)C)cc2)n1 10148948 NBGJXHYRMPBFGP-UHFFFAOYSA-N 315.377 2.174 30 50 DEEA C[C@H](Oc1ccccc1C#N)C(=O)N1CCc2ccnc(O)c2C1 365177425 KWMLUEDAKWSTPE-LBPRGKRZSA-N 323.352 2.011 30 50 DEEA CC(O)=Nc1ccn([C@@H]2CCN(Cc3noc(C4CC4)n3)C2)n1 328622854 ISIPHDOZNBEBNR-GFCCVEGCSA-N 316.365 2.198 30 50 DEEA CCn1cc([C@H]2OCC[C@@H]2/C(O)=N/[C@@H]2CC[C@H](N(C)C)C2)cn1 328615573 AXKXCNNOCRFNCN-FXUDXRNXSA-N 320.437 2.420 30 50 DEEA N#Cc1ccc2ncc(CN3CCC[C@@H]3Cn3ccnc3)n2c1 367440028 ZBWSDIJQMYMGDE-OAHLLOKOSA-N 306.373 2.067 30 50 DEEA N#Cc1c[nH]ccc1=NS(=O)(=O)c1ccc2c(c1)CCCC2 585128430 BBMMIFPOOCWMCZ-UHFFFAOYSA-N 313.382 2.055 30 50 DEEA CCC/C(=C1/C(=O)CC(C)(C)[C@@H](C(=O)OC)C1=O)N1CCCC1 234635 LBSAEAGBGMLRHJ-OKFGHLOFSA-N 321.417 2.494 30 50 DEEA biogenic CSC[C@@H](NC(=O)c1nc(O)c(C#N)cc1C)C(C)(C)C 2325784616 ZSKXZSXMIZYMIQ-LLVKDONJSA-N 307.419 2.475 30 50 DEEA C#CCOc1ccccc1NC(=O)N1CCC[C@]1(CC)CO 225490864 MTHMENZUBFONOL-QGZVFWFLSA-N 302.374 2.467 30 50 DEEA O/C(=N/CCc1cscn1)N1CCOC[C@H](C2CCC2)C1 330205688 DQHZTVIBNACECD-CYBMUJFWSA-N 309.435 2.348 30 50 DEEA C=CC[C@H]1CC=C[C@H](C)N1C(=O)c1n[nH]c2c1CN(C)CC2 216653314 DSJDHGQLKNESKW-STQMWFEESA-N 300.406 2.133 30 50 DEEA C#CCCC1(CCC(=O)N[C@H]2CCCN3CCCC[C@H]23)N=N1 952881154 LAJWLGLGLACNLF-LSDHHAIUSA-N 302.422 2.475 30 50 DEEA CO[C@H]1C[C@H](c2nc(C)no2)N(Cc2ccc(C#N)s2)C1 190150046 XKLAFSPKJIJJSQ-GXFFZTMASA-N 304.375 2.273 30 50 DEEA COc1cc(C#N)c(NC(=O)CN2CCC[C@@H](C)C2)cc1OC 1422833 DXNWMWRJJVJDFS-GFCCVEGCSA-N 317.389 2.246 30 50 DEEA C#CCCC1(CCC(=O)N[C@H](Cc2nccn2C)C2CC2)N=N1 2325900073 JWRDPOBZQYRROQ-CQSZACIVSA-N 313.405 2.213 30 50 DEEA CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccco1 289861 JKRZKHCIMKZLTP-ZDUSSCGKSA-N 303.314 2.134 30 50 DEEA CCOC(=O)[C@@]1(C#N)C2(CCCCC2)[C@]1(C#N)C(=O)OCC 294580 AHUDKFQDRMNGNC-HOTGVXAUSA-N 304.346 2.097 30 50 DEEA O=S1(=O)CCCN1C/C(O)=N/[C@@H](c1cccs1)C1CC1 328799311 HBQHDWNEKXIYPM-CYBMUJFWSA-N 314.432 2.191 30 50 DEEA N#C[C@@H]1CN(C(=O)c2ccc(-n3cccc3)cc2)CCN1C1CC1 370971348 CPNYJPLOAKOHOC-GOSISDBHSA-N 320.396 2.290 30 50 DEEA N#Cc1c[nH]c(C(=O)NCCN2CC[C@@H](c3ccccc3)C2)c1 426425529 ZBOHFAHUTCOFPA-MRXNPFEDSA-N 308.385 2.106 30 50 DEEA CO[C@@H]1C[C@@H](c2ncc[nH]2)N(CCOc2ccccc2C#N)C1 591653093 KBUFEUBSOLFSNS-CABCVRRESA-N 312.373 2.122 30 50 DEEA N#Cc1ccc(N[C@@H]2C[C@@H](Cn3cc(Cl)cn3)C[C@H]2O)cn1 1875398880 HXSYXMPZUGVDMN-VCTAVGKDSA-N 317.780 2.055 30 50 DEEA C=CCN1CCN(C(=O)c2ccc(Br)cc2)CC1 20160964 SJRKCBMYHRMIGJ-UHFFFAOYSA-N 309.207 2.393 30 50 DEEA N#Cc1cc(F)cc(S(=O)(=O)N2[C@H]3CC[C@H]2CC2(C3)N=N2)c1 1775989552 PCKHUFZXBYDBEG-RYUDHWBXSA-N 320.349 2.175 30 50 DEEA C[C@H](Oc1ccccc1C#N)C(=O)N1CCN2CCCC[C@H]2C1 240551433 GTQSRSGUFFCWDR-HOCLYGCPSA-N 313.401 2.022 30 50 DEEA N#Cc1ccc([C@@H](O)CN2CCCN(c3ccccn3)CC2)cc1 183825770 HUPVGNQFURATKZ-SFHVURJKSA-N 322.412 2.199 30 50 DEEA C#CCOc1ccc(N(C)C(=O)c2cnc3c(c2)ncn3C)cc1 195555704 VNHGAYNFWKUYST-UHFFFAOYSA-N 320.352 2.257 30 50 DEEA Cc1ncc(Cn2cc(C#N)ccc2=O)c2c1OC(C)(C)OC2 1615588823 UAGFYDODVVVTLX-UHFFFAOYSA-N 311.341 2.117 30 50 DEEA COCC1(C/N=C(/O)N2CC[C@H](C)[C@H](n3ccnc3)C2)CCC1 328586269 LPSRGVNTUZOQNL-LSDHHAIUSA-N 320.437 2.497 30 50 DEEA C#CCCC1(CCC(=O)N2CC[S@@](=O)C(CC)(CC)C2)N=N1 1875382403 ZROAWHFSIHWXTB-JOCHJYFZSA-N 323.462 2.492 30 50 DEEA O=[N+]([O-])c1cccc(/C=N/n2c(S)nnc2C(F)(F)F)c1 2544676 MJTMKXSFTRVSNR-LHHJGKSTSA-N 317.252 2.376 30 50 DEEA CCn1cc([C@@H]2OCCC[C@H]2CNc2nccnc2C#N)cn1 886088835 YANDHTIIPZDRKN-SWLSCSKDSA-N 312.377 2.144 30 50 DEEA C#CCN(Cc1sccc1Cl)[C@@H]1CCS(=O)(=O)C1 225622913 IMAREBLJJFYUIE-SNVBAGLBSA-N 303.836 2.024 30 50 DEEA CCn1cc([C@H]2OCC[C@@H]2/C(O)=N/[C@@H]2CC[C@@H](N(C)C)C2)cn1 328615574 AXKXCNNOCRFNCN-LVQVYYBASA-N 320.437 2.420 30 50 DEEA CC#CC(=O)N[C@@H]1CC(=O)N(Cc2cccc3ccccc23)C1 11816214 RTNULGMCQQGDBS-MRXNPFEDSA-N 306.365 2.080 30 50 DEEA CCOC(=O)[C@@]1(C#N)C2(CCCCCC2)[C@]1(C#N)C(=O)OCC 185500 FPWCLLYWQSSIHM-IRXDYDNUSA-N 318.373 2.487 30 50 DEEA COc1ccc(/C(N)=N/OC(=O)c2ccccc2F)cc1OC 8553202 ROBDQKHNQKIDSD-UHFFFAOYSA-N 318.304 2.320 30 50 DEEA C[C@@H](c1ccc([S@](C)=O)cc1)N(C)C(=O)c1ccc(C#N)[nH]1 160043053 VMWJAQZDFMAJRI-KPWVOAKYSA-N 315.398 2.457 30 50 DEEA CCN1CCC[C@@H]1[C@H]1CCCN1C(=O)c1ccc(C#N)c(C)n1 247962189 PDDMAFIOKRPGPI-IAGOWNOFSA-N 312.417 2.351 30 50 DEEA C=CCc1cc(Cl)ccc1OCCNCCN1CCOCC1 20500058 YMTFRHFPJGGJIF-UHFFFAOYSA-N 324.852 2.369 30 50 DEEA C#CCO[C@@H](C)C(=O)N[C@H](c1ccc2c(c1)OCCO2)C(C)C 294491533 RKTFGQSGHCFINS-GUYCJALGSA-N 317.385 2.309 30 50 DEEA CC1(C)OB(c2cncc(C(=O)C(F)(F)F)c2)OC1(C)C 299738096 QSFAKPGEVOJINQ-UHFFFAOYSA-N 301.073 2.126 30 50 DEEA C#CCN1CCC(NCCN2CC[C@H](c3ccccc3)C2)CC1 820365051 CWCMUYAQQMOLEW-IBGZPJMESA-N 311.473 2.163 30 50 DEEA CC1(C)CCCN(C(=O)c2ccc(N)c([N+](=O)[O-])c2)[C@H]1C#N 277521000 LTAUPURZOJOLNU-ZDUSSCGKSA-N 302.334 2.331 30 50 DEEA N#Cc1ccc(C(=O)Nc2cnn(Cc3ccccc3)c2)cn1 115039099 VKQIFCLKBCQMCN-UHFFFAOYSA-N 303.325 2.450 30 50 DEEA CCCCCCCCNC(=O)N1C[C@@H]2CNC[C@@]2(CN(C)C)C1 1772705283 GKMLJFQSYMLMDN-FUHWJXTLSA-N 324.513 2.140 30 50 DEEA CN(C)S(=O)(=O)N(CC#N)Cc1cc(Cl)ccc1Cl 330473437 HBBNXOSCHAUFTK-UHFFFAOYSA-N 322.217 2.125 30 50 DEEA C#CCCC1(CCC(=O)N2C[C@H](C)O[C@@]3(CCCOC3)C2)N=N1 952880255 DXVKZTJKKNJRLS-HOCLYGCPSA-N 319.405 2.139 30 50 DEEA N#Cc1cnc(N2CCC[C@H]2c2ccc(N)nn2)c(Cl)c1 886085156 AAAXGYXFPABQPR-LBPRGKRZSA-N 300.753 2.320 30 50 DEEA C#CCN1C(=O)[C@](O)(CC(=O)c2ccc(C)cc2)c2ccccc21 257279 SGTWCVIKGYYHSZ-FQEVSTJZSA-N 319.360 2.435 30 50 DEEA C[C@@H]1CCC[C@](C#N)(NC(=O)c2n[nH]c(=O)c3ccccc23)C1 116810516 UKSUQIBBMNHSOW-DIFFPNOSSA-N 310.357 2.125 30 50 DEEA CCn1cc([C@H]2OCCC[C@@H]2/N=C(/O)c2cc(OC)no2)cn1 328623143 IXVVEUDWJQFVIQ-SMDDNHRTSA-N 320.349 2.125 30 50 DEEA CN1CC[C@H](C(=O)[C@H](C#N)c2nc3cc(F)ccc3s2)C1=O 170599432 QEUPFWHKAVZADK-ZJUUUORDSA-N 317.345 2.090 30 50 DEEA C=CCc1ccccc1OC[C@H](O)CN1C[C@@H](C)O[C@H](C)C1 19607503 VHNWBUCAXBKHCL-BFYDXBDKSA-N 305.418 2.264 30 50 DEEA C#CCCC1(CCC(=O)N2CC[C@]3(CCCN(C)C3)C2)N=N1 952881648 PHMQHRYPSLRRCF-INIZCTEOSA-N 302.422 2.286 30 50 DEEA C#CCCC1(CCNC(=O)C23CCC(C(=O)O)(CC2)C3)N=N1 2325901154 VXRHOLYBQSVAQD-UHFFFAOYSA-N 303.362 2.103 30 50 DEEA C[C@@H]1CN(CC(=O)N[C@](C)(C#N)C2CC2)c2ccc(F)cc2O1 110621312 BJAMAHHBHPSMFH-PIGZYNQJSA-N 317.364 2.221 30 50 DEEA CCC(=O)Nc1cccc(OCC(=O)N2CCC[C@H](C#N)C2)c1 20865078 WSNOZCGENWCILE-CYBMUJFWSA-N 315.373 2.176 30 50 DEEA COc1nccc(N[C@H](c2ccccn2)[C@H]2C[C@@H](O)C2)c1C#N 223524865 CZZNLPSFIRWQQR-MKBNYLNASA-N 310.357 2.281 30 50 DEEA Cc1ccncc1N/C(O)=N/[C@H]1CCCO[C@@H]1c1cnn(C)c1 328624071 JQFGETPPWKHENF-DZGCQCFKSA-N 315.377 2.370 30 50 DEEA CN(C(=O)C[C@H](n1cccn1)C(F)(F)F)c1ccc(C#N)nc1 585114311 HWGANBGXZMPFED-LBPRGKRZSA-N 323.278 2.306 30 50 DEEA C#C[C@H](NC(=O)c1[nH]nc2ncccc12)[C@@H]1CCc2ccccc21 2325840128 QFOPUHLQBVXFSL-ZBFHGGJFSA-N 316.364 2.420 30 50 DEEA C#CCCC1(CCNC(=O)C[C@H]2c3ccccc3C(=O)N2C)N=N1 2325900812 KDFSBRDAHYIUDZ-HNNXBMFYSA-N 324.384 2.285 30 50 DEEA C[C@H](/N=C(/O)N(C)[C@H](C)c1cccc(O)c1)c1nncn1C 330666336 HUZRVRALSVKGEH-WDEREUQCSA-N 303.366 2.189 30 50 DEEA N#Cc1nc(-c2cccs2)oc1NCCCN1CCOCC1 20134000 DPFSNGVNTGSWSZ-UHFFFAOYSA-N 318.402 2.409 30 50 DEEA Cc1c(B2OC(C)(C)C(C)(C)O2)nn([C@H]2CCCCO2)c1C 526054720 AQSUVCZEMWTJGE-CYBMUJFWSA-N 306.215 2.498 30 50 DEEA N#Cc1cccc(CN2CCC[C@H](CNC(=O)c3ccon3)C2)c1 952974264 ZABRAORTCKHVET-MRXNPFEDSA-N 324.384 2.188 30 50 DEEA C=CC[C@H](NS(=O)(=O)c1ccc(C(C)(C)C)s1)C(=O)O 274960995 VAUSDOPZYNDLNE-VIFPVBQESA-N 317.432 2.353 30 50 DEEA Cc1cc(C)c(N2CC[C@H](NC(=O)C(C)(C)C#N)C2=O)c(C)c1 189930414 WQWPUPNFDDKCLP-AWEZNQCLSA-N 313.401 2.383 30 50 DEEA C=C(C)CN1CCN(C(=O)c2c(O)nc(C)c(C)c2C)CC1 1506406615 NCZCQARNOBMCON-UHFFFAOYSA-N 303.406 2.046 30 50 DEEA Cn1cc(C[N@@]2C[C@H]2COc2cc(Cl)cc(C#N)c2)cn1 1875378473 DNGBUICJWAAODI-XOBRGWDASA-N 302.765 2.208 30 50 DEEA C=CCn1cc(CN2CCN(C(=O)c3ccccc3)CC2)c(C)n1 55357956 RCODZYQQFFEEDK-UHFFFAOYSA-N 324.428 2.336 30 50 DEEA N#Cc1ccnc(N2CCC[C@H](c3ncc4n3CCCC4)C2)n1 296896754 YQENZIMVHHLWRV-ZDUSSCGKSA-N 308.389 2.265 30 50 DEEA C=CCCC(=O)[C@H]1CCCN1C(=O)CCNC(=O)OC(C)(C)C 585087866 YTKGHRTXKGZUEN-CYBMUJFWSA-N 324.421 2.428 30 50 DEEA Cc1ccc(S(=O)(=O)N/N=C/c2ccccc2[N+](=O)[O-])cc1 435824 OOOLPNHDHGDYPS-XNTDXEJSSA-N 319.342 2.216 30 50 DEEA C#CCCC1(CCC(=O)N2CC[C@H](Cc3cnn(C)c3)C2)N=N1 952882636 WFWLQRJOJRUPEM-CQSZACIVSA-N 313.405 2.167 30 50 DEEA CO[C@H]1CC[C@@H]2[C@H](OC)CC[C@@H]1N2C(=O)NCC(C)(C)CC#N 2325784454 HDMGUAIFXNIDRZ-NMWPEEMBSA-N 323.437 2.293 30 50 DEEA C=CCN(c1ccc(C(=O)NC2CCCC2)cc1)S(C)(=O)=O 614763 VJNIJOPVLXRJNZ-UHFFFAOYSA-N 322.430 2.311 30 50 DEEA C=CCOc1ccccc1/C=C/c1nc(O)c([N+](=O)[O-])c(=O)[nH]1 8737982 BWQSEDWWDUFANW-BQYQJAHWSA-N 315.285 2.119 30 50 DEEA CC1(C)[C@H]2CC[C@@H](C2)[C@@H]1NS(=O)(=O)c1cccc(C#N)n1 2325890739 CBMCWOIDAYGCDU-MJVIPROJSA-N 305.403 2.056 30 50 DEEA CC1(C)OB(c2ccc(F)cc2N2CCCC2=O)OC1(C)C 170005110 JEESITZPVVLJCH-UHFFFAOYSA-N 305.158 2.252 30 50 DEEA Cc1cc(N2CC[C@@H](N(C)Cc3ncccn3)C2)c(C#N)c(C)n1 328623611 BYQYBSCDRBNAAU-OAHLLOKOSA-N 322.416 2.071 30 50 DEEA N#C[C@@H]1CN(C(=O)c2ccc(C3(C#N)CC3)cc2)CCN1C1CC1 367757438 YZXOZPVULZSYRO-QGZVFWFLSA-N 320.396 2.054 30 50 DEEA C[C@]1(O)CCOC[C@H]1[C@H]1CCCN1Cc1cc(C#N)ccc1F 285023506 ZGHNTXGQFWJHME-JQHSSLGASA-N 318.392 2.449 30 50 DEEA Cc1nn(C)cc1/C=C/C(=O)c1cc2ccc(O)cc2oc1=O 390834915 RBXSPIWWRVWOOD-GQCTYLIASA-N 310.309 2.437 30 50 DEEA Cc1cc(CNC[C@@H](C(=O)O)C2CCOCC2)ccc1C#N 863744483 BNJNFRDXQWUINR-MRXNPFEDSA-N 302.374 2.084 30 50 DEEA N#Cc1ccc([C@H]2CN(C(=O)NCc3cccnc3)CCO2)cc1 891428316 ZUVGUXLPTXNSLX-QGZVFWFLSA-N 322.368 2.236 30 50 DEEA CC(=O)C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1ccc(C)cc1 381115 SUPUOLIDSBQUJM-GDBMZVCRSA-N 315.369 2.458 30 50 DEEA CCNC(=NCC1CCN(Cc2csc(C)n2)CC1)NCC 111994628 LSRKBCWMDZGEON-UHFFFAOYSA-N 323.510 2.239 30 50 DEEA O=C1N[C@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)c2ccccc2)=C1O 9088275 DUSQFCBZPOIZEK-CQSZACIVSA-N 324.292 2.461 30 50 DEEA CN1CCO[C@H](CN(Cc2cc(C#N)cs2)CC2CC2)C1 328639420 PLVVPEOPYOKYQU-HNNXBMFYSA-N 305.447 2.162 30 50 DEEA CC(C)[C@H]1CN(c2ncccc2C#N)CCC(=O)N1CC1CC1 71498566 YDJYLZXNDXROGC-MRXNPFEDSA-N 312.417 2.427 30 50 DEEA CCOC[C@@H](O)CNC(=O)c1ccc(-c2cccc(C#N)c2)cc1 426662636 ZZEUYNORDDGQHJ-SFHVURJKSA-N 324.380 2.352 30 50 DEEA CN(C)C1(CNc2ccc([N+](=O)[O-])c(N)c2C#N)CCCC1 585133044 PBGGUSWYUTYGKS-UHFFFAOYSA-N 303.366 2.335 30 50 DEEA C=CCn1c(SCC(=O)O)nnc1-c1ccc2c(c1)OCO2 79336 LIBAHECQDPGWEQ-UHFFFAOYSA-N 319.342 2.037 30 50 DEEA C#C[C@H](NC(=O)NCc1cccnc1OCC(F)F)C(C)C 225593868 BXXVJRANRXRNKW-LBPRGKRZSA-N 311.332 2.183 30 50 DEEA C=CCOc1c(Cl)cc(CN2CCNC(=O)C2)cc1OCC 55099171 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CC(=O)N1CC[C@@H](NCc2cc(C#N)n(C)c2)c2ccccc21 365144183 XYLZPEZKTOQPKV-QGZVFWFLSA-N 308.385 2.484 30 50 DEEA C[C@H](NC(=O)Nc1ccc(C(C)(C)C#N)cc1)C(=O)N(C)C 192036993 HGFBDAKPNIUGRY-NSHDSACASA-N 302.378 2.086 30 50 DEEA C=C(C)C[C@H](C)C(=O)N[C@@H](Cc1ccccc1O)C(=O)OC 585128097 RSPOWAHPBMMEES-JSGCOSHPSA-N 305.374 2.195 30 50 DEEA Oc1ccc(/C=N/n2c(-c3ccco3)n[nH]c2=S)c(O)c1 1303388 ABCKMQFBVZBWHS-VGOFMYFVSA-N 302.315 2.494 30 50 DEEA C#CCCCCC(=O)OCCCNc1ccc2nccn2n1 888099556 QKXOIDBFBTVURF-UHFFFAOYSA-N 300.362 2.268 30 50 DEEA CCCN/C(CCC)=C1\C(=O)CC(C)(C)[C@@H](C(=O)OC)C1=O 100319287 ITBANESXQGTFFG-YPDDLIOESA-N 309.406 2.398 30 50 DEEA Cc1[nH]c(CN2CCC3(CCNC(=O)CC3)CC2)cc1C#N 584888290 WEALYFKPYXFEHW-UHFFFAOYSA-N 300.406 2.077 30 50 DEEA CN1CC[C@@H](C(=O)[C@H](C#N)c2nc3cc(F)ccc3s2)C1=O 170599434 QEUPFWHKAVZADK-UWVGGRQHSA-N 317.345 2.090 30 50 DEEA Cc1nnc([C@@H]2CN(c3c(C#N)cnc4ccccc34)CCO2)o1 376045747 XPOFIVYPCCKXIB-HNNXBMFYSA-N 321.340 2.376 30 50 DEEA C=CCOC(=O)N1CCC[C@@H](NC(=O)c2cc(Cl)c[nH]2)C1 1875296949 WCWSBTZLLHBEBW-LLVKDONJSA-N 311.769 2.185 30 50 DEEA CN1CCC[C@@H](/N=C(/O)c2cc(F)cc(Cl)c2O)C1=O 331234315 KOTFFIDUWYCNAI-SNVBAGLBSA-N 300.717 2.110 30 50 DEEA COC(=O)Cn1ccc(-c2ccc(Cl)cc2)c(C#N)c1=O 1401922 QQUCIZVVXUOTQJ-UHFFFAOYSA-N 302.717 2.213 30 50 DEEA C=CC[C@@]1(CO)CCCN(C(=O)c2nc(C)ncc2Cl)C1 92028295 BOMBURJPTZSEKP-OAHLLOKOSA-N 309.797 2.229 30 50 DEEA CC(C)(C)OC(=O)N[C@@H](CB1OC(C)(C)C(C)(C)O1)C(=O)O 1772716858 BXHYCLSIYACALB-VIFPVBQESA-N 315.175 2.057 30 50 DEEA COC[C@@H]1CN(CCOc2ccc(C#N)cc2)CC(C)(C)O1 343696521 XWKJFKJZMYAEKZ-INIZCTEOSA-N 304.390 2.063 30 50 DEEA CC1(C)OC(=O)CC[C@]2(C)[C@H]3CCC(=O)O[C@@]3(C)C[C@H]3O[C@]312 101141916 HTSGPHPZSYMWBH-LQIFXSKXSA-N 308.374 2.362 30 50 DEEA CNc1c([N+](=O)[O-])cc(B2OC(C)(C)C(C)(C)O2)c(F)c1F 170003678 IMZKAKUFWOMCKT-UHFFFAOYSA-N 314.097 2.214 30 50 DEEA CCCNC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c(C)c1 170004192 FPLSTYHTAOIAFE-UHFFFAOYSA-N 303.211 2.434 30 50 DEEA N#Cc1cc(C(=O)NCc2nccn2-c2ccccc2)ccn1 253393094 RIXQDTGDPCEMDR-UHFFFAOYSA-N 303.325 2.069 30 50 DEEA Cc1ccc(S(=O)(=O)N/N=C2/C[C@@H]3[C@H](C[C@H]2O)C3(C)C)cc1 71786873 LGWXECVRULIRJD-GGNKXREASA-N 322.430 2.056 30 50 DEEA CC(C)(C)OC(=O)N1CCN(c2ccc(N)cc2C#N)CC1 82046843 MATLRBKMCBPXPB-UHFFFAOYSA-N 302.378 2.198 30 50 DEEA C=CCn1nnnc1SC[C@@H](O)c1ccc(F)cc1Cl 184968870 OXLIBAFALJGWRL-LLVKDONJSA-N 314.773 2.477 30 50 DEEA C[C@@H]1CN(Cc2ccc(C#N)o2)C[C@H](c2nc(C3CC3)no2)O1 598931937 XYRAWIFPHFMPPC-QMTHXVAHSA-N 314.345 2.374 30 50 DEEA C#CCN1CCN(c2nnc(Cc3ccc(F)cc3)s2)CC1 195560954 QSVRDZIXTQAZFL-UHFFFAOYSA-N 316.405 2.023 30 50 DEEA Cc1[nH]nc(NC(=O)c2c(C(F)F)nc3ccccn23)c1C#N 1645595608 CXKBSKPMRLXJHN-UHFFFAOYSA-N 316.271 2.427 30 50 DEEA C#CCCC1(CCC(=O)N(C)Cc2ccc(C(=O)O)o2)N=N1 952876451 QPMIOAGEXINPFT-UHFFFAOYSA-N 303.318 2.292 30 50 DEEA C=C1CC(CC(=O)N2CCC[C@H](c3ocnc3C(=O)O)C2)C1 2325788357 AKZKURXQGWSZPJ-LBPRGKRZSA-N 304.346 2.435 30 50 DEEA CCCNC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1OC 170004553 DVGLBJVHTNXMPD-UHFFFAOYSA-N 319.210 2.134 30 50 DEEA C[C@@H](C/N=C(/O)N1CCC(c2cnc[nH]2)CC1)Cn1cccn1 328588675 VBZITHLBUWBLJE-ZDUSSCGKSA-N 316.409 2.036 30 50 DEEA C/C(=N/NS(=O)(=O)c1cc(C)ccc1C)c1ccncc1 15905806 RWEKWSIYCVRCPA-LGMDPLHJSA-N 303.387 2.401 30 50 DEEA CN(CCN1CCOC(C)(C)C1)c1ncc(C#N)cc1Cl 278837622 KPKAGWUSTFARRA-UHFFFAOYSA-N 308.813 2.154 30 50 DEEA N#Cc1cnc(N[C@H]2CCCN(Cc3cccs3)C2)nc1N 1506399680 CENNKIBMOASLCB-LBPRGKRZSA-N 314.418 2.068 30 50 DEEA O=C([C@H]1CO1)N1CCC(c2nc(C(F)(F)F)cs2)CC1 1875372851 NWCDZUFAFOMISF-MRVPVSSYSA-N 306.309 2.267 30 50 DEEA CC#CC(=O)NC[C@H]1[C@H](C2CC2)CCN1C(=O)OC(C)(C)C 1875370892 HTODIXSGQRNIBV-KBPBESRZSA-N 306.406 2.162 30 50 DEEA C#CCCC1(CCNC(=O)COCc2cccc(OC)c2)N=N1 2325891056 OBXOCWKUPUBBFZ-UHFFFAOYSA-N 315.373 2.294 30 50 DEEA CN(C)c1cc(N=C(O)N2CCC[C@H]2c2cccnc2)ncn1 329792273 VBDAVPNKBLRZBM-ZDUSSCGKSA-N 312.377 2.320 30 50 DEEA Cc1cc(N2CCC[C@@H](NCc3cc(C#N)n(C)c3)C2)nc(C)n1 365163793 QAGCHYZFXPYRAI-MRXNPFEDSA-N 324.432 2.062 30 50 DEEA C=CCCC(=O)NS(=O)(=O)Cc1ccc(Cl)c(F)c1 170605076 KHLJJJQZIZLEBN-UHFFFAOYSA-N 305.758 2.391 30 50 DEEA C=CCNC(=O)CN(CCCO)Cc1cccc2ccccc12 1506408716 ORCIINPCUBYNAB-UHFFFAOYSA-N 312.413 2.326 30 50 DEEA C#CCCC1(CCC(=O)N[C@@H]2CC[C@H]3CN(C)C[C@@H]3C2)N=N1 2325886436 XMISEIAGVMHZOG-SOUVJXGZSA-N 302.422 2.189 30 50 DEEA CN1CC[C@H](N2CCC(/N=C(/O)C(C3CC3)C3CC3)CC2)C1=O 329163133 GFSONZJKEKRSRK-HNNXBMFYSA-N 319.449 2.074 30 50 DEEA CCO[C@@H]1C[C@H](NC(=O)[C@]2(C#N)CC23CCCC3)[C@]12CCCO2 333728046 SRNIJJVWSMVSGR-MJSCVDMRSA-N 318.417 2.303 30 50 DEEA CCOC(=O)n1ncc2cc(B3OC(C)(C)C(C)(C)O3)ccc21 228893469 AOANTIBJGCJPNL-UHFFFAOYSA-N 316.166 2.340 30 50 DEEA CC(C)(C)C[C@H](CC(=O)O)NS(=O)(=O)c1ccc(C#N)cc1 274920846 ASPLRRGFMQEDHJ-LBPRGKRZSA-N 324.402 2.116 30 50 DEEA CCOCCCNc1ccc(B2OC(C)(C)C(C)(C)O2)cn1 309612373 NYOJPFWWJWHLIQ-UHFFFAOYSA-N 306.215 2.219 30 50 DEEA in-vitro C=CCc1cc(OC)ccc1OCCOCCNCCCOC 4845525 RQOWKEAPLMJRRE-UHFFFAOYSA-N 323.433 2.445 30 50 DEEA C[C@H](C/N=C(/O)N1CCC(c2cnc[nH]2)CC1)Cn1cccn1 328588674 VBZITHLBUWBLJE-CYBMUJFWSA-N 316.409 2.036 30 50 DEEA CCCN1CCC(/N=C(/O)c2cn(C)nc2[C@@H]2CCOC2)CC1 328639299 WWUYPKGBMIXEFL-CYBMUJFWSA-N 320.437 2.103 30 50 DEEA C=CCNS(=O)(=O)c1ccc(C(=O)N2CCCC[C@H]2C)cc1 16606700 WIBCFSITHPYDQO-CYBMUJFWSA-N 322.430 2.166 30 50 DEEA C[C@H]1CC[S@](=O)CCN1C(=O)Nc1ccc(F)cc1C#N 225681782 ZXBVPTYWFUZBLS-CWKPULSASA-N 309.366 2.072 30 50 DEEA CC1(C)OB(c2cc(F)cc(C(=O)NC3CC3)c2)OC1(C)C 170007211 ODFPZOFWFSKWCR-UHFFFAOYSA-N 305.158 2.017 30 50 DEEA N#Cc1cc(CNC(=O)c2cccc([C@@H]3CCOC3)c2)ccn1 1362422712 XMGCGMZUUKWYID-MRXNPFEDSA-N 307.353 2.387 30 50 DEEA C=CCc1ccccc1OCCSc1nc(N)cc(=O)[nH]1 16527123 WZCFFFOHQDVJKM-UHFFFAOYSA-N 303.387 2.252 30 50 DEEA COc1cccc([C@H]2C[C@H](O)CN2C(=O)c2ccc(C#N)o2)c1 353027138 MDVMKBLMKWCVQC-SWLSCSKDSA-N 312.325 2.108 30 50 DEEA C#CCCC1(CCC(=O)NCc2c(C)nc3n2CCCC3)N=N1 2325892969 XONCGULKYHEMQQ-UHFFFAOYSA-N 313.405 2.500 30 50 DEEA C=CCc1cccc2cc(C(=O)NC[C@H]3CCCO3)c(=O)oc12 617571 WJDROZTWJVOIEV-CQSZACIVSA-N 313.353 2.430 30 50 DEEA N#Cc1ccc(CN2CCC[C@@H]2[C@@H]2COCC[C@@H]2O)c(F)c1 331983217 SVKOWSSTUVQJSI-UAGQMJEPSA-N 304.365 2.059 30 50 DEEA CCO[C@H]1C[C@H](O)C12CCN(Cc1cccc(C#N)c1F)CC2 611372216 RHAPMAWTEVVSQW-HOTGVXAUSA-N 318.392 2.449 30 50 DEEA N#Cc1cc(N2CCC(c3cc(O)no3)CC2)nc(C2CC2)n1 1875295142 RRLKBQAIBOCGQM-UHFFFAOYSA-N 311.345 2.303 30 50 DEEA C[C@H]1CC(N(C)C(=O)CNc2ccc(C#N)cc2)C[C@H](C)O1 1875297080 BPFWEBYHENZZKX-STQMWFEESA-N 301.390 2.385 30 50 DEEA C=CCn1nc(-c2nccs2)nc1[C@@H]1CCN(C2CC2)C1=O 1875341538 WXAKUUZYDGGDRV-NSHDSACASA-N 315.402 2.066 30 50 DEEA CC(=O)N1C[C@@H](Nc2ccc(C#N)cn2)CC[C@H]1C(F)(F)F 886088772 UZKBZCJLOOWBTO-RYUDHWBXSA-N 312.295 2.307 30 50 DEEA N#Cc1ncccc1NC[C@@H]1CCO[C@@H]1c1nc(C2CC2)no1 1775959444 XBDFZNXUKOBMIZ-FZMZJTMJSA-N 311.345 2.403 30 50 DEEA COC(=O)c1ccc(CO/N=C2\CCCc3nonc32)cc1 94332 YETFMPLEHLZWTJ-FOWTUZBSSA-N 301.302 2.113 30 50 DEEA CCOc1c(B2OC(C)(C)C(C)(C)O2)cc(F)cc1[N+](=O)[O-] 170003643 UMBBFBMWMMELPE-UHFFFAOYSA-N 311.118 2.432 30 50 DEEA C[C@H](/N=C(/O)C1(C(=O)N(C)C)CC1)[C@@H]1CCCN(C2CCC2)C1 329397911 WTCRLTGKBCDLKH-UONOGXRCSA-N 321.465 2.464 30 50 DEEA CC1(C)OB(c2ccc3ncc([N+](=O)[O-])c(O)c3c2)OC1(C)C 169747191 COQSMUGSXZPXEF-UHFFFAOYSA-N 316.122 2.148 30 50 DEEA in-vitro CO[C@@H]1C[C@@H](c2ncc[nH]2)N(C(=O)c2ccc(C#N)cc2C)C1 591682316 CISQMGOWECZTLM-HIFRSBDPSA-N 310.357 2.192 30 50 DEEA N#Cc1ccc(Cn2ccn3nc4c(c3c2=O)CCCC4)cc1 169760056 RBFYYDWFENHMKV-UHFFFAOYSA-N 304.353 2.295 30 50 DEEA CN(Cc1cccnc1)C[C@@H]1CCN(/C(O)=N/C2CC=CC2)C1 328640241 PXPRBSDDPPUYDZ-INIZCTEOSA-N 314.433 2.468 30 50 DEEA CC(=O)C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1ccc(F)cc1 381159 BLHYSNPAYNPXQX-DZGCQCFKSA-N 319.332 2.289 30 50 DEEA COC(=O)c1sc(NC(=O)c2ccncc2)c(C#N)c1C 2737552 KXQBMUJGLSRKPH-UHFFFAOYSA-N 301.327 2.362 30 50 DEEA N#Cc1ccc(N[C@@H]2CC(=O)N(Cc3cccc(F)c3)C2)nc1 72138849 YISZYDPRLSQATN-OAHLLOKOSA-N 310.332 2.305 30 50 DEEA N#Cc1ccc(OCC(=O)N2CCCC[C@@H]2CCC(=O)O)cc1 299742163 ICCCMCDJDMOVAR-CQSZACIVSA-N 316.357 2.183 30 50 DEEA Cc1ccc([C@]2(C)CC(=O)N(C[C@@H](C#N)CCC#N)C2=O)cc1 270448969 UDUYAVYBEDUFOI-KDOFPFPSSA-N 309.369 2.455 30 50 DEEA Cc1cc(NC(=O)NCC[C@]2(C)CC2(F)F)nn1CCC#N 596817607 YVRSJTKNSZVLRO-CYBMUJFWSA-N 311.336 2.662 30 50 DEEA CC(C)(C)OC(=O)NC1CCN(c2ncccc2C#N)CC1 19894285 JPJYGUILUQQOOW-UHFFFAOYSA-N 302.378 2.447 30 50 DEEA C[C@@H](c1ccncn1)N(C)C(=O)c1cccc(C#CC(C)(C)O)c1 65462607 NECAQEQEZXURTN-AWEZNQCLSA-N 323.396 2.432 30 50 DEEA CCc1nn(C)cc1C(=O)N1CCO[C@@H](c2cccc(C#N)c2)C1 362654650 ZOHGVBQLFJYJNO-QGZVFWFLSA-N 324.384 2.068 30 50 DEEA CCC[C@@H](C)c1cc(NS(=O)(=O)c2ccc(C#N)nc2)[nH]n1 159878350 UYSYYVOUQKNYTQ-SNVBAGLBSA-N 319.390 2.381 30 50 DEEA O=[N+]([O-])c1cc(/C=N/Nc2ccccn2)c(O)c([N+](=O)[O-])c1 33836967 MRMSITJFCDXBLY-VGOFMYFVSA-N 303.234 2.050 30 50 DEEA CC[C@H](CNC(=O)N1CCO[C@@H](C#N)C1)Oc1ccccc1C 176910036 XJINDHVWXHVAKN-CABCVRRESA-N 317.389 2.086 30 50 DEEA CC(C)n1cc(S(=O)(=O)N(C)c2ccc(C#N)cc2)cn1 585128875 PQRADOZZGIMQGO-UHFFFAOYSA-N 304.375 2.161 30 50 DEEA CC[C@H](CC#N)N[C@@H](C)[C@@H]1CN(C(=O)OC(C)(C)C)CCO1 585117457 DQRVFWXFMVUIKE-MJBXVCDLSA-N 311.426 2.293 30 50 DEEA N#CCc1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 528172 DTCWMQJKXUGDLE-UHFFFAOYSA-N 317.326 2.462 30 50 DEEA C=CCn1nnnc1NCc1ccc(OCC)c(OCC)c1 7601932 YVAISUULAUNOCT-UHFFFAOYSA-N 303.366 2.269 30 50 DEEA C#C[C@H](C)N(C)C(=O)N[C@@H]1CCO[C@@H]1c1ccc(F)c(F)c1 225683209 KYTUSCZSYYVKQM-COLVAYQJSA-N 308.328 2.458 30 50 DEEA C=CCN(C)C[C@@]1(O)CCCN(CCC2CCCCC2)C1=O 67804819 MYXHHITUPHVKQX-SFHVURJKSA-N 308.466 2.428 30 50 DEEA Cc1nc2c(s1)CCC[C@H]2C/N=C(/O)c1nccnc1N 328643326 YTHMQCMTPCIMTH-VIFPVBQESA-N 303.391 2.248 30 50 DEEA CCc1ncc(/C(O)=N/[C@@H](c2nc(C)no2)C2CCOCC2)[nH]1 328615185 YANADQNKTBFRPT-CYBMUJFWSA-N 319.365 2.136 30 50 DEEA N#CCN(CC#N)C(=O)c1cc(F)c(F)cc1Br 158458580 ZWGKRWKWYPZACJ-UHFFFAOYSA-N 314.089 2.217 30 50 DEEA COc1ccc(NC(=O)N2CCC3(CCO3)CC2)cc1C#N 96150614 GMRWTOKRATXXOS-UHFFFAOYSA-N 301.346 2.354 30 50 DEEA COC[C@@H]1CCCN1CCCC(=O)Nc1ccc(C#N)cc1 252508569 XPECPHNFFZNBHB-INIZCTEOSA-N 301.390 2.388 30 50 DEEA Cc1cc(C#N)ccc1C(=O)N1CCN(Cc2ccncc2)CC1 159861322 AERLSRMXGMDFAI-UHFFFAOYSA-N 320.396 2.220 30 50 DEEA CC(=O)N1C[C@H](Nc2cccc(C#N)n2)CC[C@H]1C(F)(F)F 886060654 ZSKLRJQAEIEPIJ-NEPJUHHUSA-N 312.295 2.307 30 50 DEEA N#C[C@@H]1C[C@H]1CS(=O)(=O)N1Cc2ccccc2C(F)(F)C1 2325776236 FMCHNSNWISMQLK-RYUDHWBXSA-N 312.341 2.083 30 50 DEEA N#Cc1ccccc1S(=O)(=O)Nc1ccc(C(=O)O)cc1 74784 LOQRHZCDNCCAFB-UHFFFAOYSA-N 302.311 2.057 30 50 DEEA CC(=O)C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1cccc(F)c1 381165 MELKEBXQNSRHQZ-DZGCQCFKSA-N 319.332 2.289 30 50 DEEA CN1C[C@H](c2ccccc2)[C@@H](/N=C(/O)CC2OCCCO2)C1 328586433 UHNQUZIROVVUEG-CABCVRRESA-N 304.390 2.194 30 50 DEEA C[C@H](Nc1cc(N2CCC[C@H]2CO)ncn1)c1ccc(C#N)cc1 257365193 GQYQOBSFIAZYIL-BBRMVZONSA-N 323.400 2.482 30 50 DEEA N#Cc1ccccc1OCC(=O)N1CCO[C@@H](c2ccco2)C1 176771837 RVCOOAVYCPQZCA-MRXNPFEDSA-N 312.325 2.130 30 50 DEEA C=C[C@H](CC(=O)N(C)C1(C(=O)O)CC(OC)C1)c1ccccc1 1615587511 FYNUNSZRKRPOLV-MJJDPTRDSA-N 317.385 2.437 30 50 DEEA CC(C)c1ccc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)O)S2)cc1 4184473 DTEAZCJUKPARQD-GGNJANJASA-N 319.386 2.206 30 50 DEEA CCn1nccc1[C@@H]1OCC[C@H]1/C(O)=N/Cc1ccnc(O)c1 328626229 DWZKCHGIBCMDLR-IUODEOHRSA-N 316.361 2.238 30 50 DEEA C/C(=N\N=c1[nH]nc(-c2ccccn2)s1)c1ccncc1F 1875264988 DSZYETNUIWTGBH-GIJQJNRQSA-N 314.349 2.392 30 50 DEEA C#CCCC1(CCNC(=O)CCc2nnc(C(C)C)o2)N=N1 2325890899 AXDNMLJMRLDHMH-UHFFFAOYSA-N 303.366 2.207 30 50 DEEA C=C(C)COc1ccc(C(=O)NCCSc2cn[nH]n2)cc1 55343652 GWTICDZERUHAIX-UHFFFAOYSA-N 318.402 2.282 30 50 DEEA CO[C@@H]1CN([C@H](C)C(=O)NC2(C#N)CCCCC2)CC[C@@H]1C 252039951 ZHXQHWRHHVLJIY-RRFJBIMHSA-N 307.438 2.074 30 50 DEEA CCn1nccc1CN1CC[C@H](n2ccc(N=C(C)O)n2)C1 328618342 DQLXXFHPJFDEOR-AWEZNQCLSA-N 302.382 2.154 30 50 DEEA N#Cc1ccc(S(=O)(=O)N[C@@H]2CCOC3(CCCCC3)C2)o1 287925449 UUGBPQOFMKDDBV-GFCCVEGCSA-N 324.402 2.311 30 50 DEEA CCN1c2ccccc2N(C(C)=O)[C@@H]2C(C(C)=O)=C(C)O[C@H]21 252430702 GBFDPDOVXFLHMY-IAGOWNOFSA-N 300.358 2.467 30 50 DEEA CCn1nc(C)c(NC(=O)CN2CCC[C@](C)(C#N)C2)c1C 670461054 OVCYWBZRMCADQO-MRXNPFEDSA-N 303.410 2.084 30 50 DEEA C#CCN1CCC(C(=O)Nc2nc3c(cc2C#N)CCCC3)CC1 187114021 KYGASGZQEFCTRX-UHFFFAOYSA-N 322.412 2.116 30 50 DEEA N#Cc1cccc(CC(=O)Nc2nnc([C@@H]3CCOC3)s2)c1 1875321135 VTHZYRDAXFAABB-GFCCVEGCSA-N 314.370 2.095 30 50 DEEA C#CCN(C)[S@](C)(=O)=NC(=O)[C@@H](C)c1ccc(CC)cc1 1776005979 KSZUUOJWOJNBTH-YEJXKQKISA-N 306.431 2.457 30 50 DEEA C=CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccccc1F 4185194 WMHBYEQKCBBWLG-CYBMUJFWSA-N 306.362 2.348 30 50 DEEA N#Cc1ccc(CN2CC[C@@H](C(=O)N3CCCC3)C2)cc1F 376533359 QUKLVCCFHNEPEM-OAHLLOKOSA-N 301.365 2.142 30 50 DEEA O=[N+]([O-])c1ccccc1C=NN1CCN(c2ccccn2)CC1 238923871 PURCLPLAJBDPSN-UHFFFAOYSA-N 311.345 2.146 30 50 DEEA N#C[C@@H]1CCCN(CC(=O)Nc2ccc(Cl)c(C(=O)O)c2)C1 244795552 RIKYAEQMWGGFMB-JTQLQIEISA-N 321.764 2.212 30 50 DEEA C[C@@H](C1CCN(C(=O)c2cc(C#N)c[nH]2)CC1)N1CCCC1 299782620 TUVZFRHJORUJPE-ZDUSSCGKSA-N 300.406 2.223 30 50 DEEA C=CCc1cc(CNCCN2CCC[C@H](CO)C2)ccc1OC 952961347 HVXPJQAZQYKJSR-KRWDZBQOSA-N 318.461 2.218 30 50 DEEA N#C[C@H]1CSCCN1C(=O)c1ccc(Cl)cc1[N+](=O)[O-] 271673035 BETDULDIHLABQJ-VIFPVBQESA-N 311.750 2.329 30 50 DEEA C#CCCC1(CCC(=O)N2CCC[C@]3(CCN(C)C3)C2)N=N1 952881722 QZLGOFMFECHJDV-MRXNPFEDSA-N 302.422 2.286 30 50 DEEA N#C[C@@H]1CN(Cc2cc(Cl)nc(C(F)(F)F)c2)CCO1 952991715 DGZAULQWJTXGFJ-SECBINFHSA-N 305.687 2.478 30 50 DEEA Cn1cc(C[N@@]2C[C@@H]2COc2cnc3ccc(C#N)cc3c2)cn1 1875378611 HTLQHSFAVHACRV-MWTRTKDXSA-N 319.368 2.103 30 50 DEEA C#CCCC1(CCNC(=O)c2ccc(CN)nc2C2CC2)N=N1 2325900808 JZPLEPYCFSAWKJ-UHFFFAOYSA-N 311.389 2.113 30 50 DEEA C=CCN(Cc1nc(-c2ccc(OC)cc2)no1)C(=O)NCC 6747245 UKXRCZCZSXGKFS-UHFFFAOYSA-N 316.361 2.463 30 50 DEEA COc1ccc(N/C(O)=N/S(=O)(=O)c2ccc(C)cc2)cn1 157934 LUHPQZVSQHWZDR-UHFFFAOYSA-N 321.358 2.113 30 50 DEEA N#C[C@@H]1CN(C(=O)CCc2ccncn2)C[C@H]1c1ccccc1 366424759 WJIJUFRISLBJMG-WBVHZDCISA-N 306.369 2.175 30 50 DEEA CCn1cnnc1C1CCN(C(=O)C#Cc2ccccc2)CC1 175141826 GIBGURWCNTWIEH-UHFFFAOYSA-N 308.385 2.056 30 50 DEEA N#Cc1cnn2cc(-c3cccc(CN4CCOCC4)c3)cnc12 426693923 XYFMADMZFWMGBC-UHFFFAOYSA-N 319.368 2.100 30 50 DEEA Cc1nn([C@H]2CCCCO2)c(C)c1B1OC(C)(C)C(C)(C)O1 169747085 ZNDYJQBCSOGOJQ-CYBMUJFWSA-N 306.215 2.498 30 50 DEEA in-vitro C#CCN1C(=O)S/C(=C/c2cc(OC)ccc2OC)C1=O 1161373 RQCBRSAEZDWJMY-UKTHLTGXSA-N 303.339 2.373 30 50 DEEA C=CCN1C(=O)/C(=C2\C(=O)Nc3ccccc32)SC1=S 12343643 YZYOAXFITJJITM-ZHACJKMWSA-N 302.380 2.396 30 50 DEEA C#CCCC1(CCNC(=O)COc2ncnc3ccccc23)N=N1 2325900431 YRPUPFJCKYJATM-UHFFFAOYSA-N 323.356 2.090 30 50 DEEA N#Cc1ccc(CN2CCC[C@@H]2[C@H]2COCC[C@@H]2O)c(F)c1 331983215 SVKOWSSTUVQJSI-OIISXLGYSA-N 304.365 2.059 30 50 DEEA CC(C)OC[C@@H]1CN(Cc2cn3ccccc3c2C#N)CCO1 372160121 IXQIQCHHOLOSNP-INIZCTEOSA-N 313.401 2.437 30 50 DEEA Cc1noc([C@H]2CN(c3c(F)cc(C#N)cc3F)CCN2C)n1 284682838 XIMZORPLYFGDQR-CYBMUJFWSA-N 319.315 2.021 30 50 DEEA C=CCc1c(C)nc(N)nc1N1CC(N2CCCC[C@H]2C)C1 95385382 OCQDGJYCRPBFAT-GFCCVEGCSA-N 301.438 2.159 30 50 DEEA N#Cc1ccc(NC(=O)c2nc3ncccn3n2)c(C2CC2)c1 1463036390 CKOQLGKOLBEVCS-UHFFFAOYSA-N 304.313 2.126 30 50 DEEA C#CCN(C)C(=O)c1scc(C)c1I 191151390 UYALQURMEHISEH-UHFFFAOYSA-N 319.167 2.366 30 50 DEEA N#Cc1cccc(C(=O)N2CCC[C@@]3(CCc4c[nH]nc43)C2)c1 1775982233 MQSUWLNVAHMFGN-GOSISDBHSA-N 306.369 2.402 30 50 DEEA Cn1nccc1[C@@H]1OCCC[C@H]1C(=O)NCc1cccc(C#N)c1 343725832 CGPAUOMIMGUSFL-NVXWUHKLSA-N 324.384 2.076 30 50 DEEA Cc1cc(C)c(S(=O)(=O)N(C)CC(C)(C)C#N)cc1C(=O)O 906996208 IVQBEAYUCUYXJH-UHFFFAOYSA-N 324.402 2.172 30 50 DEEA C=CCN1CCN(C(=O)[C@@H](C)Oc2cccc(C)c2C)CC1 20417924 FUMQRFHZPRKEKO-MRXNPFEDSA-N 302.418 2.401 30 50 DEEA Cn1ncc2c1C[C@H](/C(O)=N/[C@@H]1CCO[C@H](C3CC3)C1)CC2 328669552 MBSYYOVZDKOVGF-XPKDYRNWSA-N 303.406 2.439 30 50 DEEA Cn1cncc1[C@H]1C[C@H](NC(=O)c2sccc2C#N)CCO1 328644401 ZHAXAOKFFGXZKE-DGCLKSJQSA-N 316.386 2.003 30 50 DEEA Cc1noc([C@@H]2CN(c3c(F)cc(C#N)cc3F)CCN2C)n1 284682842 XIMZORPLYFGDQR-ZDUSSCGKSA-N 319.315 2.021 30 50 DEEA O=C1C[C@@H](c2ccccc2)N(C(=O)C#Cc2ccccc2)CCN1 176050024 HZJDHUHBJBDVEX-SFHVURJKSA-N 318.376 2.128 30 50 DEEA CC(=O)c1c(C)nn(CCC(=O)N2CCC[C@](C)(C#N)C2)c1C 584889777 KFEIOMHLPYUFCH-QGZVFWFLSA-N 316.405 2.245 30 50 DEEA N#Cc1cccc(CN2C[C@@H](C(N)=O)[C@H](c3ccccc3)C2)c1 411976633 IUULFCWGSZDYCB-ZWKOTPCHSA-N 305.381 2.259 30 50 DEEA C[C@@H](CC1CN(C(=O)OC(C)(C)C)C1)N=c1cc[nH]c(C#N)c1 1615613889 DHSJLVJJTFNQPB-LBPRGKRZSA-N 316.405 2.433 30 50 DEEA O[C@H](C#C[C@@H](O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl 5368632 FYEGEPRXCPPUNN-QWWZWVQMSA-N 320.814 2.452 30 50 DEEA N#Cc1cccc(C(=O)NCCc2nc(-c3ccccc3)n[nH]2)c1 162943965 GDLJRYBPIKDXGE-UHFFFAOYSA-N 317.352 2.316 30 50 DEEA N#C[C@H](C(=O)Nc1ccccn1)C(=O)c1ccc2nsnc2c1 390833399 GYYWKAVMYDRUCK-JTQLQIEISA-N 323.337 2.047 30 50 DEEA COc1ccc(C#CC(=O)N2CC(C)(C)[C@H](O)C2(C)C)cc1 2325786598 FKXYZCIIEWLNMQ-INIZCTEOSA-N 301.386 2.055 30 50 DEEA CC(=O)C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1cccc(F)c1 381162 MELKEBXQNSRHQZ-HIFRSBDPSA-N 319.332 2.289 30 50 DEEA O=C1N[C@@H](c2ccccc2)C(C(=O)c2ccc([N+](=O)[O-])cc2)=C1O 6813953 KKZOIISECWQIKR-AWEZNQCLSA-N 324.292 2.461 30 50 DEEA COc1ccc(CN2CC[C@@H](n3ccc(N=C(C)O)n3)C2)cn1 328619310 FSGFWEYOLGEFOK-CQSZACIVSA-N 315.377 2.342 30 50 DEEA C[C@]1(O)CCOC[C@@H]1[C@@H]1CCCN1Cc1cc(C#N)ccc1F 285023509 ZGHNTXGQFWJHME-NJAFHUGGSA-N 318.392 2.449 30 50 DEEA C=CC[C@H]1CC=C[C@H](C)N1C(=O)Cc1c(C)nc(C)nc1O 1565528533 UWWUDCLWYMRUJJ-FZMZJTMJSA-N 301.390 2.463 30 50 DEEA C/N=C(\NCc1ccon1)N[C@H](C)c1cc(OC)ccc1OC 170660432 PNKBCOPREPMOHU-LLVKDONJSA-N 318.377 2.118 30 50 DEEA Cc1noc([C@H]2CN(Cc3cccc(C#N)c3F)C[C@@H](C)O2)n1 599607689 LPRUIFRPSBRAKZ-QMTHXVAHSA-N 316.336 2.351 30 50 DEEA COc1cnc(Br)cc1B1OC(C)(C)C(C)(C)O1 169978598 KHUJCKRTJFOPOE-UHFFFAOYSA-N 313.988 2.152 30 50 DEEA N=C(N/N=C\c1cc(Br)ccc1O)c1ccccn1 5338735 CCFPAMLOTMQGGA-IUXPMGMMSA-N 319.162 2.499 30 50 DEEA CC1(C)OB(c2cnn(Cc3ccccc3F)c2)OC1(C)C 217837309 LKUDUXVGENODCA-UHFFFAOYSA-N 302.158 2.370 30 50 DEEA CC(C)CO[C@H]1CCN(/C(O)=N/Cc2ncnn2C(C)(C)C)C1 330389397 NTPIXAXGVUEXBC-ZDUSSCGKSA-N 323.441 2.194 30 50 DEEA CCOc1ccccc1C(=O)ON1C(=O)c2ccccc2C1=O 621185 MHXBGPCZHWXJSH-UHFFFAOYSA-N 311.293 2.453 30 50 DEEA COc1ccc([C@@H]2CC(=O)NC3=C2C(=O)CCC3)c(OC)c1 4488901 NFHLPDYHXHSOBB-LBPRGKRZSA-N 301.342 2.314 30 50 DEEA CCNC(=S)/N=C(\Nc1nc(C)cc(C)n1)NC1CCCC1 4724027 QKIQJXSEZBTOEQ-UHFFFAOYSA-N 320.466 2.288 30 50 DEEA Cn1nccc1[C@@H]1OCC[C@H]1CNCc1cc(C#N)cs1 328623644 CAKXJBIPIULCPD-SWLSCSKDSA-N 302.403 2.221 30 50 DEEA CCN1CCN(/C(O)=N/Cc2ccsc2)C[C@@H]1c1ncc[nH]1 328619375 FVNIXVDNMYMEQS-CYBMUJFWSA-N 319.434 2.264 30 50 DEEA CCN1CCN(/C(O)=N/[C@H](C)C(C)C)C[C@@H]1c1nccn1C 328616646 BXVJGFYHBUIGPB-ZIAGYGMSSA-N 307.442 2.057 30 50 DEEA N#Cc1cccc(N2CCC[C@]3(C2)C(=O)Nc2ccccc23)n1 72154314 AHCVSEJUTVKCJO-GOSISDBHSA-N 304.353 2.444 30 50 DEEA C=CCN(CC(F)(F)F)C(=O)c1ccc(C(=O)O)c(C)n1 263372097 YSWGTKCMMOVMRT-UHFFFAOYSA-N 302.252 2.279 30 50 DEEA CCO[C@@H]1C[C@H](O)C12CCN(Cc1cccc(C#N)c1F)CC2 611372218 RHAPMAWTEVVSQW-JKSUJKDBSA-N 318.392 2.449 30 50 DEEA N#Cc1ccc(N2CCN(CCCc3cccnc3)CC2)nc1 244691877 JKNSCJJQLIZQQB-UHFFFAOYSA-N 307.401 2.103 30 50 DEEA N#CC1CCN(C(=O)N[C@H]2CCN(Cc3ccccc3)C2)CC1 264240713 HARTZZWHBFICBF-KRWDZBQOSA-N 312.417 2.206 30 50 DEEA Cc1c(Cl)cnc(N2CCC[C@@H](CC(N)=O)CC2)c1C#N 585783694 CETPJAJFHGCMOM-LLVKDONJSA-N 306.797 2.397 30 50 DEEA CCOc1cc(/C=N/N=C(N)N)ccc1OCc1ccccc1 4549438 FDACJEPIFBUJMU-RGVLZGJSSA-N 312.373 2.272 30 50 DEEA COc1ccc(Cn2cc(/C=C/c3cnc(C#N)cn3)nn2)cc1 1776005028 YKOXNVQGIBFKOU-SNAWJCMRSA-N 318.340 2.167 30 50 DEEA C=CCNC(=O)c1ccc(OC)c(I)c1 2137225 YHORZHLFYHJXIJ-UHFFFAOYSA-N 317.126 2.216 30 50 DEEA N#Cc1cc2n(n1)CCCN(C(=O)c1cccc3ncsc13)C2 2356141909 VTZKXLQKQKJUQL-UHFFFAOYSA-N 323.381 2.411 30 50 DEEA Cc1ocnc1/C(O)=N/C[C@@H]1CCN(C)[C@H]1c1cccnc1 328641825 YAXUTFNSPGFLNB-ZFWWWQNUSA-N 300.362 2.376 30 50 DEEA N#Cc1ccccc1SCc1cc(O)n2ncc(C#N)c2n1 172681126 YMJOLDMNQGEHTG-UHFFFAOYSA-N 307.338 2.471 30 50 DEEA CO[C@@H]1C[C@@H](c2nc(C)n[nH]2)N(Cc2ccc(F)c(C#N)c2)C1 284707821 USWJWHOXZQBJON-HIFRSBDPSA-N 315.352 2.086 30 50 DEEA COc1ccc(C(=O)CN2C=C/C(=C3\C=CC=[S+]3)N=C2)cc1 328579886 KAIUKWHQVNQMHF-ICFOKQHNSA-N 311.386 2.402 30 50 DEEA C=CCn1cc2ccc(NS(=O)(=O)C[C@@H]3CCCO3)cc2n1 901966303 MGBSXVULJNJICJ-AWEZNQCLSA-N 321.402 2.143 30 50 DEEA N#Cc1cnn(-c2ccc(NC(=O)C3CCC(O)CC3)cc2)c1 1875299329 HVQCMDJMAGHRKI-UHFFFAOYSA-N 310.357 2.234 30 50 DEEA Cc1nc(C)n(C2CN(c3ccc(C(F)(F)F)c(C#N)n3)C2)n1 225812787 ZWRKSQIKZMJXQH-UHFFFAOYSA-N 322.294 2.242 30 50 DEEA CCN(CC(=O)O)C1CC(/N=C(/O)Cc2ccc(OC)cc2)C1 328620805 ACXONMYIHPTDFO-UHFFFAOYSA-N 320.389 2.132 30 50 DEEA C=C(C)CNC(=O)c1ncc2c(n1)CN(C(=O)OC(C)(C)C)C2 585137175 LFTQZERJQCNLKN-UHFFFAOYSA-N 318.377 2.033 30 50 DEEA COC(=O)c1ccc([C@@H](C#N)C(=O)OC(C)(C)C)c([N+](=O)[O-])c1 1565504758 BUFZBJCLYRGLIE-LLVKDONJSA-N 320.301 2.330 30 50 DEEA Cc1cc(C#N)ccc1C(=O)N[C@H]1CCCO[C@@H]1c1cnn(C)c1 275374256 LHJJXQUMGRFFKP-DLBZAZTESA-N 324.384 2.250 30 50 DEEA Cc1nnc(N2CC[C@H](c3nc(C4CC4)no3)C2)c(C#N)c1C 583617600 IVKLODYUTRCFRN-LBPRGKRZSA-N 310.361 2.219 30 50 DEEA C[C@H]1CC(=NC(=O)c2ccns2)NN1Cc1ccccc1 1615589294 AXWBQRBGTSAYPX-NSHDSACASA-N 300.387 2.481 30 50 DEEA C=CCN1C(=O)/C(=C2\SC(=S)N(C)C2=O)c2ccccc21 2706886 HDMZEGRURAAPHA-QXMHVHEDSA-N 316.407 2.420 30 50 DEEA C#CCCC1(CCC(=O)N2CCNC(=O)[C@@H]2c2ccccc2)N=N1 952881156 LBAQYDXLJTUHNU-INIZCTEOSA-N 324.384 2.042 30 50 DEEA CN(C)c1cccc2[nH][nH]c(=NC(=O)c3ccc(C#N)cc3F)c12 2100556219 IVTPIAYBNRCEOD-UHFFFAOYSA-N 323.331 2.314 30 50 DEEA C#CCCC1(CCC(=O)N2[C@@H]3CC[C@@H](C3)[C@H]2CC(=O)OC)N=N1 2325892764 BBPIBRUYKRYWLN-BFHYXJOUSA-N 317.389 2.285 30 50 DEEA Cc1ccc(C2(O)CCN(C(=O)c3cccc(C#N)c3)CC2)nc1 67757102 JYWJBMZVKXCNCQ-UHFFFAOYSA-N 321.380 2.386 30 50 DEEA CCn1nccc1[C@@H]1OCC[C@H]1/C(O)=N/[C@H]1CC(C)(C)OC1=O 328631430 QXEBSZOAAWUQRO-NTZNESFSSA-N 321.377 2.031 30 50 DEEA C=CCn1c(=S)[nH]n2c(=N)c(C#N)c(-c3ccco3)c(C#N)c12 135998393 LTIUWMUNPWBGGJ-UHFFFAOYSA-N 322.353 2.467 30 50 DEEA N#CC1(C(=O)Nc2ncn(C3CCCCC3)n2)CCOCC1 182694898 CVCQSWRJGSLLDD-UHFFFAOYSA-N 303.366 2.042 30 50 DEEA CC(C)c1ccc(C#N)c(NCCN2CCC[C@@H](CO)C2)n1 952989777 XASSTWBYPWYCGC-CQSZACIVSA-N 302.422 2.193 30 50 DEEA N#CCNC(=O)c1cc(OCc2ccccc2)ccc1[N+](=O)[O-] 194498838 SRUCZUQWUAGRTG-UHFFFAOYSA-N 311.297 2.427 30 50 DEEA CC#CC(=O)N[C@@H]1C[C@H]1[C@H]1CCCN(C(=O)OC(C)(C)C)C1 1875370554 SYSXFDSCAMTSPA-MELADBBJSA-N 306.406 2.162 30 50 DEEA N#CCCCS(=O)(=O)N1CCC(C2(C(F)(F)F)N=N2)CC1 1775998787 JRHGUJYOQRBGIS-UHFFFAOYSA-N 324.328 2.056 30 50 DEEA C=C(C)[C@H]1OCC[C@H]1CNC(=O)CCn1c(C)c(C)sc1=O 281628297 XJHSBWRFTKITAH-DZGCQCFKSA-N 324.446 2.014 30 50 DEEA COC1=C(OC)c2oc(=O)n3c2[C@H](CCCC3)C[C@H](C)C1=O 71786745 RCCNXUWPXAMSQP-VHSXEESVSA-N 307.346 2.279 30 50 DEEA COc1ccc(N/C(O)=N/S(=O)(=O)c2ccccc2)cc1 71769446 RYQCLXREICABOJ-UHFFFAOYSA-N 306.343 2.410 30 50 DEEA N#CC1(NS(=O)(=O)Cc2ccc(OC(F)(F)F)cc2)CC1 225584918 PGKITRFPCPSMOY-UHFFFAOYSA-N 320.292 2.061 30 50 DEEA Cc1ccc2nc(C3=C(N)N(Cc4ccco4)CC3=O)[nH]c2c1 8844132 ZWXZRUZFHZQDSO-UHFFFAOYSA-N 308.341 2.177 30 50 DEEA C#CCCC1(CCNC(=O)c2ccnc(-n3ccnc3C)c2)N=N1 2325890901 BHEZHKINKFLCCO-UHFFFAOYSA-N 322.372 2.271 30 50 DEEA N#Cc1ccc(-c2cnc3c(N4CCC(O)CC4)nccn23)cc1 2356158827 BETFTXJAIAJMKS-UHFFFAOYSA-N 319.368 2.229 30 50 DEEA O/C(=N/C[C@H]1CCO[C@@H]1c1ccccc1)NCc1ccon1 328642291 YKEAJXMZFCSZMS-UKRRQHHQSA-N 301.346 2.456 30 50 DEEA N#Cc1cccc(-c2c[nH]c3ncnc(N4CCOCC4)c23)c1 210747484 BHTWDJBVZQBRKP-UHFFFAOYSA-N 305.341 2.333 30 50 DEEA in-vitro C=CCc1c(C)nc(N)nc1N1CCC2(CCOCC2)CC1 95366170 BNNHQOFATJAUBL-UHFFFAOYSA-N 302.422 2.493 30 50 DEEA N#CC1CCN(C(=O)Nc2ccc(C(N)=O)c(Cl)c2)CC1 299786995 UZDJWONJNWAEPC-UHFFFAOYSA-N 306.753 2.206 30 50 DEEA Cc1cc(C#N)ccc1C(=O)N1CCN(Cc2ccco2)CC1 269579813 AQCMTDXKIYDLLA-UHFFFAOYSA-N 309.369 2.418 30 50 DEEA Cn1cc([C@H]2OCCC[C@@H]2NCc2ccc(C#N)s2)cn1 275441026 FWRNUPMRSCSKFZ-LSDHHAIUSA-N 302.403 2.363 30 50 DEEA CCCNC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)ccc1F 1772572690 NWUVGSVLRIRRHC-UHFFFAOYSA-N 307.174 2.265 30 50 DEEA C#C[C@](C)(CC)OC[C@@H](O)CN1C(C)(C)CC(O)CC1(C)C 12421467 UPMWKRCNVAHMBF-MAUKXSAKSA-N 311.466 2.180 30 50 DEEA CN(C[C@@H]1CCCN(C)[C@H]1c1cnn(C)c1)c1ncccc1C#N 328635995 VGQDGFXNWAYMAV-DOTOQJQBSA-N 324.432 2.206 30 50 DEEA CCOC(=O)c1cn(Cc2ncc(C)c(OC)c2C)nc1C#N 1875347923 YQEJJWXBVGNOKG-UHFFFAOYSA-N 314.345 2.000 30 50 DEEA C#CCCC1(CCC(=O)N[C@H]2C[C@@H](CC(=O)O)C23CCC3)N=N1 2325901088 SZGBALSVKNDVNQ-STQMWFEESA-N 317.389 2.492 30 50 DEEA N#Cc1ccc(OC2CN(C[C@@H](O)c3ccc(C#N)cc3)C2)cc1 158566222 YUZWIVQNWMMWTC-LJQANCHMSA-N 319.364 2.227 30 50 DEEA C=C[C@@H]1CCN(C(=O)c2cc(OC)ccc2OCCCN)C1 426397339 DGJLZXRHMAXRHW-CYBMUJFWSA-N 304.390 2.071 30 50 DEEA C=CCc1cc(C(=O)N2CC[C@@H](CN(C)C)C2)ccc1OC 584889779 MQWDHAMZCXSPIP-AWEZNQCLSA-N 302.418 2.447 30 50 DEEA CC1(C)OB(c2ccc(OC(F)(F)F)cc2N)OC1(C)C 169936036 AEAKBFSIFAZERW-UHFFFAOYSA-N 303.089 2.467 30 50 DEEA in-vitro Cc1c(C#N)c(=N[C@@H]2C[C@H]3CO[C@@H](C)CN3C2)[nH]c2ccccc12 1857716283 FVLDIOPWXDTOAV-CFVMTHIKSA-N 322.412 2.110 30 50 DEEA CCN1CCN(/C(O)=N/C(C2CC2)C2CC2)C[C@H]1c1ncc[nH]1 328628964 OGVJCZOJXLKCLP-AWEZNQCLSA-N 317.437 2.191 30 50 DEEA C#CCCC1(CCC(=O)N[C@H]2C[C@@H](C(=O)OC)C23CCC3)N=N1 2325894107 ZUJBFQVMMDJKSC-STQMWFEESA-N 317.389 2.190 30 50 DEEA Cc1nc(CC(=O)N2CCc3c(cnc(C)c3C#N)C2)cs1 65464268 FOJJFEPWIJSDCR-UHFFFAOYSA-N 312.398 2.154 30 50 DEEA CN/C(=N/Cc1cccc2c1OCCCO2)NCc1ccco1 241634642 PNZGKTDTGGYRBO-UHFFFAOYSA-N 315.373 2.306 30 50 DEEA COc1ccc(-c2cc(C(=O)N3CCC[C@H](C#N)C3)[nH]n2)cc1 91625887 CDQSUAXVLAUUPS-GFCCVEGCSA-N 310.357 2.461 30 50 DEEA Cc1nc2n(n1)CCC[C@H]2NC(=O)C1(c2cccc(C#N)c2)CC1 435268629 NMGCUJNAHUGVIZ-OAHLLOKOSA-N 321.384 2.141 30 50 DEEA C[C@@]1(O)CCOC2(CCN(C(=O)c3ccccc3C#N)CC2)C1 1704325274 GZGZDOMCWJMJHE-QGZVFWFLSA-N 314.385 2.094 30 50 DEEA N#Cc1c(N2CCOCC2)n[nH]c1NCc1c(F)cccc1F 922364102 OQKRFVAYSUCBGF-UHFFFAOYSA-N 319.315 2.008 30 50 DEEA O=C(O)C[C@@H](CC(F)(F)C(F)(F)C(F)(F)F)C(=O)O 3134011 LSASNNWMPFETSE-VKHMYHEASA-N 300.126 2.385 30 50 DEEA N#Cc1c(N)nc2c(c1-c1ccc(O)c(O)c1)N1CCC2CC1 102428549 GPPGSBXHFXCDLL-UHFFFAOYSA-N 308.341 2.311 30 50 DEEA C=C1C(=O)O[C@@H]2CC(C)=C(CCCOC(C)=O)[C@H](C)[C@@H](O)[C@@H]12 4731140 QKVABRCMWRXFAF-PHKINGBFSA-N 308.374 2.145 30 50 DEEA biogenic N#Cc1ccc(F)c(CN2CCC[C@@H]2[C@@H]2COCC[C@H]2O)c1 253623546 YSUNSHHBTPHYCY-USXIJHARSA-N 304.365 2.059 30 50 DEEA Cc1nn(C)c(C)c1C(=O)N1CCC[C@]2(CCCCO2)[C@@H]1C#N 242191279 XEGWRBSOPBEDJM-WMLDXEAASA-N 316.405 2.104 30 50 DEEA COc1nccc(N2CCC[C@](CO)(CC3CC3)C2)c1C#N 92019784 MDAYGWJFUVSZIT-KRWDZBQOSA-N 301.390 2.341 30 50 DEEA COc1cc(B2OC(C)(C)C(C)(C)O2)ccc1NC(=O)N(C)C 712332351 GLUPILVFUUVJSV-UHFFFAOYSA-N 320.198 2.088 30 50 DEEA Cc1nc(C)c(C/N=C(/O)[C@H]2COCCN2CC(F)(F)F)o1 329186313 PURHQZLFRBLFHV-SNVBAGLBSA-N 321.299 2.011 30 50 DEEA CCN(C(=O)c1cnc(C(F)(F)F)c(C#N)c1)c1cnn(C)c1 594401950 HOIGSXFVONDBHB-UHFFFAOYSA-N 323.278 2.372 30 50 DEEA CC(=O)N1C[C@H](Nc2ccc(C#N)nc2)CC[C@@H]1C(F)(F)F 886065992 DRKRJRXSQUVMAY-CHWSQXEVSA-N 312.295 2.307 30 50 DEEA CC(O)=Nc1ccn([C@@H]2CCN(C(=O)c3ccc(C)n3C)C2)n1 328615500 YSXUNQOJYDDINJ-CYBMUJFWSA-N 315.377 2.225 30 50 DEEA OC[C@@H](CN1CCCCC1)/N=C(/O)c1csc(C2CC2)n1 329169544 JRFJAMCWBABHDR-GFCCVEGCSA-N 309.435 2.172 30 50 DEEA C[C@H]1CN(C2CCN(c3ccc(Cl)c(C#N)n3)CC2)CCO1 301504944 GKLBGZQPZPDHNA-LBPRGKRZSA-N 320.824 2.296 30 50 DEEA C=C(C)[C@@H]1OCC[C@@H]1CNC(=O)CCn1c(C)c(C)sc1=O 281628300 XJHSBWRFTKITAH-HIFRSBDPSA-N 324.446 2.014 30 50 DEEA Nc1nc(N)nc(NN=Cc2cccc(Oc3ccccc3)c2)n1 252680283 YKCBNINIZZZBMO-UHFFFAOYSA-N 321.344 2.274 30 50 DEEA CC(C)c1ccc(C#N)c(NCCCN2CCC[C@H](O)C2)n1 670437749 BEPAATJIZZJDGR-HNNXBMFYSA-N 302.422 2.335 30 50 DEEA N#CCc1ccc(NC(=O)CCCn2cc([N+](=O)[O-])cn2)cc1 4623247 CTTKOXRXMCAKMH-UHFFFAOYSA-N 313.317 2.276 30 50 DEEA Cn1ncc2c1C[C@H](/C(O)=N/[C@@H]1CCO[C@@H](C3CC3)C1)CC2 328669551 MBSYYOVZDKOVGF-XNRPHZJLSA-N 303.406 2.439 30 50 DEEA COC(=O)[C@H]1CCCC2(CCCCC2)[C@@H]1OS(C)(=O)=O 43198761 YVMVFYORVWQILZ-NWDGAFQWSA-N 304.408 2.255 30 50 DEEA CCO[C@H]1C[C@H](O)C12CCN(c1nc(C)ccc1C#N)CC2 161549801 WDEJPEUYDIAHHX-GJZGRUSLSA-N 301.390 2.018 30 50 DEEA N/C(=N\OC(=O)c1ccccc1Br)c1ccccn1 18251062 PDBFAPBZYJQQDH-UHFFFAOYSA-N 320.146 2.321 30 50 DEEA N#Cc1ccc(C(=O)N[C@@H]2CCCN(CC(F)(F)F)C2)s1 331357466 TYYBIXUDUDZCOE-SECBINFHSA-N 317.336 2.376 30 50 DEEA Cc1ccc(S(=O)(=O)Nc2c(C#N)c(C)nn2C)c(C)c1 585129248 CONKFGGXLBZDMX-UHFFFAOYSA-N 304.375 2.018 30 50 DEEA COc1cc(CNC(=O)[C@@H]2CO2)ccc1OCc1ccccc1 1875372458 GNLYOYAOQVWQSJ-KRWDZBQOSA-N 313.353 2.289 30 50 DEEA C#CCCC1(CCNC(=O)[C@H]2C[C@@H](C)c3nc(C)cn3C2)N=N1 2325891641 SRUZCXOIHKUYTA-OCCSQVGLSA-N 313.405 2.397 30 50 DEEA Cn1c(=O)n(C)c2cc(C=C3C(=O)c4ccccc4C3=O)ccc21 275640 AUWWORVAWZCFAW-UHFFFAOYSA-N 318.332 2.340 30 50 DEEA O=C1[C@@H]2[C@H](C(=O)N1c1ccccc1)[C@H]1C[C@H]2[C@]23O[C@]12[C@H]1CC[C@H]3C1 257359156 YSWOEOWSTMFDIC-OLQINYQHSA-N 321.376 2.380 30 50 DEEA CC(=O)N1CCO[C@H]2CCN(c3ccc(C#N)c(Cl)c3)C[C@@H]21 886031087 MBFDACVSLRRDJL-HOTGVXAUSA-N 319.792 2.038 30 50 DEEA C=CC[C@H]1CC=C[C@H](C)N1C(=O)c1cc(OC)nc(OC)n1 211294833 ARSXHANISPGVSG-RYUDHWBXSA-N 303.362 2.229 30 50 DEEA N#Cc1nc(-c2ccccc2F)oc1NCCN1CCOCC1 19898465 KVZQWESCFRSSID-UHFFFAOYSA-N 316.336 2.096 30 50 DEEA aggregator N#Cc1cc(N2CCC[C@@H]2[C@H]2COCC[C@@H]2O)nc2ccccc12 408172711 ZRYNFBSJFYCKQH-NXHRZFHOSA-N 323.396 2.473 30 50 DEEA O=C1Nc2ccccc2N[C@H]1[C@H]1OC(c2ccccc2)=CC1=O 1650397 VWSXFUINYBNAIR-IRXDYDNUSA-N 306.321 2.428 30 50 DEEA N/C(=N\c1nc(=O)c2c([nH]1)CCCC2)Nc1ccc(Cl)cc1 20064252 LVQSTYWRPNNVPL-UHFFFAOYSA-N 317.780 2.360 30 50 DEEA C#CCCC1(CCC(=O)Nc2cnn([C@H]3CCOC3)c2C)N=N1 952881552 NRMLTHQQOUSUHX-ZDUSSCGKSA-N 315.377 2.447 30 50 DEEA C[C@@H]1CO[C@H](c2cccc(C(F)(F)F)c2)CN1C(=O)[C@H]1CO1 1875372668 KMIOSHZTMVQYIA-JIMOISOXSA-N 315.291 2.393 30 50 DEEA CN=[S@@]1(=O)CCC[C@]2(CCCN2C(=O)C#CC2CCC2)C1 2325775919 GCBHLRYJONTMEC-IIBYNOLFSA-N 308.447 2.043 30 50 DEEA CC(C)Oc1ccc(Br)cc1/C=N/NC(N)=S 8855157 TVZYYGAUFPXOTO-MKMNVTDBSA-N 316.224 2.403 30 50 DEEA CCn1cc([C@H]2OCC[C@@H]2NC(=O)c2sccc2C#N)cn1 328619961 GOMZRCIEWPCBEP-QWHCGFSZSA-N 316.386 2.096 30 50 DEEA N#Cc1ccc(O[C@@H]2CCN(C(=O)c3cc(C4CC4)no3)C2)nc1 367831936 LRZKFBWVUAUTGM-CYBMUJFWSA-N 324.340 2.112 30 50 DEEA C=CC[C@@]1(C(=O)O)CCCN(C(=O)C2CCC(CO)CC2)C1 92062313 JGBPHDGPUDXCJY-MQBCKMQZSA-N 309.406 2.055 30 50 DEEA C#CC[C@H]1CCCN(c2nnnn2[C@H]2CCOC(C)(C)C2)C1 952880596 WIPMASMAHLEHBY-KBPBESRZSA-N 303.410 2.043 30 50 DEEA Cc1c([C@H]2OCC[C@@H]2N/C(O)=N/[C@H]2C=CCCC2)cnn1C 328628557 NWFDGYJFDFABFS-AEGPPILISA-N 304.394 2.171 30 50 DEEA N#Cc1cccc(CCNC(=O)N2CC[C@@H]([C@@H]3CCOC3)C2)c1 370724757 ZRXLUZWQZBERBY-IAGOWNOFSA-N 313.401 2.169 30 50 DEEA N#Cc1cccc(CN2CCCC[C@H]2c2nc(O)n[nH]2)c1F 333689817 MISSAHJVSQOORD-LBPRGKRZSA-N 301.325 2.248 30 50 DEEA C#CCCC1(CCC(=O)N2CCCN(CC(F)F)CC2)N=N1 952879719 GQXGWJKSLDEPQN-UHFFFAOYSA-N 312.364 2.142 30 50 DEEA CO[C@@H]1C[C@H](c2ncc[nH]2)N(Cc2ccc(C#N)c(F)c2)C1 888079169 HACDBLUDSJIGBY-UKRRQHHQSA-N 300.337 2.382 30 50 DEEA CC(=O)N[C@H]1CN(c2nc(C)ccc2C#N)C[C@@H]1c1ccc(C)o1 1565510464 RBIKDVLYYNHILZ-HOTGVXAUSA-N 324.384 2.272 30 50 DEEA C=CCn1c(N)nnc1SCCc1ccccc1C(=O)OC 170599460 MZDNRAYNEVNNCC-UHFFFAOYSA-N 318.402 2.168 30 50 DEEA O=[N+]([O-])c1cccc(/C(O)=N/S(=O)(=O)c2ccccc2)c1 617584 JSVWBOHBNGHECR-UHFFFAOYSA-N 306.299 2.288 30 50 DEEA C/C=N/N=C1/NC(=O)[C@H](CC(=O)Nc2cccc(C)c2C)S1 6185492 HSEYTIDQDMMJSL-QKDAGELNSA-N 318.402 2.225 30 50 DEEA CCN(Cc1ccccc1)C(=O)Cn1ccc(C)c(C#N)c1=O 163834721 UBXUGFMRJLBFIV-UHFFFAOYSA-N 309.369 2.077 30 50 DEEA CC1(C)OB(c2cnn(COCC[Si](C)(C)C)c2)OC1(C)C 170021440 FERKWUXUTFCIFW-UHFFFAOYSA-N 324.306 2.495 30 50 DEEA N#Cc1cccc(CCNC(=O)NCC(=O)Nc2ccccc2)c1 252501528 UHARQSMTVKRRIF-UHFFFAOYSA-N 322.368 2.039 30 50 DEEA CC1(C)OB(c2ccccc2OC[C@H]2CCOC2)OC1(C)C 381624209 HMWHOEYASZUGLF-ZDUSSCGKSA-N 304.195 2.401 30 50 DEEA Oc1ccc(/C=N/Nc2nnc3c(n2)[nH]c2ccccc23)c(O)c1 4587307 ZDHSYHSEPCFVOE-CAOOACKPSA-N 320.312 2.363 30 50 DEEA CO[C@@H]1CCN(C(=O)N=c2[nH]c(C)c(C#N)s2)[C@@H](C2CC2)C1 2325810485 NCLUDJRAHXFWGP-VXGBXAGGSA-N 320.418 2.166 30 50 DEEA C#CCCC1(CCNC(=O)[C@H]2CCCC3(CCOCC3)O2)N=N1 2325899909 DKMSKQMJGNMDDI-CQSZACIVSA-N 319.405 2.187 30 50 DEEA C=C(C)COc1ccccc1C(=O)NN1CCC[C@@H](C(=O)O)C1 55245567 NAOAOUWTVXCYNE-CYBMUJFWSA-N 318.373 2.083 30 50 DEEA CN(C)C[C@@H](c1ccccc1)N(C)C(=O)c1cc(C#N)cn1C 215328304 CJUJJPBATDSPKD-KRWDZBQOSA-N 310.401 2.272 30 50 DEEA Cc1ncc(/C(O)=N/[C@@H](CC(=N)O)C2CCOCC2)c(C)n1 330708495 NHVITBLBZROTGG-ZDUSSCGKSA-N 306.366 2.119 30 50 DEEA C=CCCCc1cn([C@H]2CN(C(=O)[C@@H]3C[C@@H]3F)C[C@H]2C)nn1 1875323347 FNVQECFZZUBJPZ-RZFFKMDDSA-N 306.385 2.164 30 50 DEEA N#C[C@@H]1C2[C@@H]3[C@@H]4C5[C@@H]([C@@H]2C53Br)C14Br 169619470 VXIBBDPFXBILQQ-QWKHIOQASA-N 300.981 2.159 30 50 DEEA COc1ccc(OC/C(O)=N/S(=O)(=O)c2ccccc2)cc1 241297 PXTSMBHSHKSXHJ-UHFFFAOYSA-N 321.354 2.419 30 50 DEEA CCc1ccc(NC(=O)CO/N=C2\CCCc3nonc32)cc1 1429014 QJBIQBJHGFRFBS-QGOAFFKASA-N 314.345 2.328 30 50 DEEA C#CCCC1(CCNC(=O)[C@H]2CCn3cc(CC)nc3C2)N=N1 2325891380 BZPMJVKOZNVKOY-ZDUSSCGKSA-N 313.405 2.090 30 50 DEEA C=CCc1cc(OC)ccc1OCCOCCN1CCOCC1 20118473 HBMLNLIBPSECPG-UHFFFAOYSA-N 321.417 2.151 30 50 DEEA CS[C@H](C)C/N=C(/O)NC[C@@H]1CCN(C)[C@H]1c1cccnc1 328629181 OOQJEBSAWOBCPD-SNPRPXQTSA-N 322.478 2.330 30 50 DEEA CC(=O)Nc1c[nH]nc1[C@H]1CCCN(Cc2ccc(C#N)o2)C1 374788560 PMICDPPCFYTCEJ-LBPRGKRZSA-N 313.361 2.212 30 50 DEEA Cc1ccc(C#N)c(NC2CCN(C[C@H]3CCOC3)CC2)n1 161505240 ZHXZBDWMGQDSIQ-CQSZACIVSA-N 300.406 2.175 30 50 DEEA C=C(C)COc1ccccc1-c1cn(Cc2cc(=O)[nH]cn2)nn1 91474736 CDEKOUPSMKYBRI-UHFFFAOYSA-N 323.356 2.032 30 50 DEEA Cc1c([C@H](C)NCCc2nnc[nH]2)cnn1-c1ccc(C#N)cc1 170593037 TUARZSQFQNLTIJ-LBPRGKRZSA-N 321.388 2.064 30 50 DEEA C#C[C@@H](C)NS(=O)(=O)c1cccc(C)c1Br 193518231 RYZJLUHUAKATNN-SECBINFHSA-N 302.193 2.058 30 50 DEEA CC1CCN(C/C(O)=N/[C@@H]2CCO[C@H](c3cncn3C)C2)CC1 328632420 RTYJOEISPRHMAM-ZBFHGGJFSA-N 320.437 2.329 30 50 DEEA C#C[C@H](NC(=O)NCc1ccc(Cn2ccnc2)cc1)C(C)C 252482539 DITPSQGQHWUIMS-KRWDZBQOSA-N 310.401 2.388 30 50 DEEA CCOC(=O)c1csc(=O)n1Cc1ccc(F)c(C#N)c1 128058917 ABZVNAUURPBRBM-UHFFFAOYSA-N 306.318 2.146 30 50 DEEA CN1CCC[C@@H]1c1cc(C(=O)N2CCC[C@](C)(CC#N)C2)n[nH]1 1875325323 LUFXOIYVRKLLON-NVXWUHKLSA-N 315.421 2.332 30 50 DEEA C#CCCC1(CCC(=O)N[C@H](c2cc[nH]n2)C(F)(F)F)N=N1 1875382001 NEJYKZBWYPWPFP-LLVKDONJSA-N 313.283 2.485 30 50 DEEA CC/N=C(/NCc1ccc(-n2cccn2)nc1)NC1CCCC1 170621447 UIIYLMQGJKOALB-UHFFFAOYSA-N 312.421 2.265 30 50 DEEA N#Cc1ccc(Br)c(CSc2nnc(O)[nH]2)c1 194641707 SFXZPTURBDSUFC-UHFFFAOYSA-N 311.164 2.437 30 50 DEEA CO[C@@H]1C[C@@H](c2ncc[nH]2)N(Cc2ccc(F)c(C#N)c2)C1 591653064 IWUGOYSLDYLJMG-HIFRSBDPSA-N 300.337 2.382 30 50 DEEA CCn1ccnc1[C@@H]1OCC[C@H]1CNCc1ccc(C#N)o1 594983257 WBKRGZUEBOLHMV-SWLSCSKDSA-N 300.362 2.235 30 50 DEEA C=CCNC(=O)C[C@@H](NC(=O)C(F)(F)F)c1ccccc1 3153205 WJIYMPQTMSUCJV-LLVKDONJSA-N 300.280 2.099 30 50 DEEA Cc1cc(C)n(CC(=O)N[C@H]2CCCC[C@@H]2C)c(=O)c1C#N 4384532 ZDYRGWUWQVBHNV-NHYWBVRUSA-N 301.390 2.032 30 50 DEEA C=CCN(Cc1ccccc1OCC)C(=O)CCC(=O)N(C)C 55242252 IQKSETLVOXAUQM-UHFFFAOYSA-N 318.417 2.468 30 50 DEEA Cc1nc2c(s1)CCC[C@H]2C/N=C(/O)Nc1ccn(C)n1 328628390 NSPGNIDTHKXYSX-JTQLQIEISA-N 305.407 2.631 30 50 DEEA CCc1cc(B2OC(C)(C)C(C)(C)O2)n([C@H]2CCCCO2)n1 381009926 RXDTTXVHAIGBAK-CQSZACIVSA-N 306.215 2.444 30 50 DEEA CCOC(=O)c1ccc(C#N)c(I)c1 147368062 VJNQGXXEHMTDGA-UHFFFAOYSA-N 301.083 2.340 30 50 DEEA CN(C)C/C=C/C(=O)N(Cc1ccc(C#N)cc1F)C1CC1 1875378479 DRCRRKXAYGTGBM-ONEGZZNKSA-N 301.365 2.306 30 50 DEEA CO[C@@H]1CC[C@@H]2OCCN(c3nc4ncccc4cc3C#N)[C@@H]2C1 596174151 IFUGNYOEFWGMNM-OAGGEKHMSA-N 324.384 2.274 30 50 DEEA N/C(Cc1ccc([N+](=O)[O-])cc1)=N\OC(=O)Cc1ccccc1 13153935 AZBKXRYJIYMKMM-UHFFFAOYSA-N 313.313 2.195 30 50 DEEA Cc1c(C(=O)Nc2ccccc2)cnc2nc(SCC#N)nn12 6759701 BPJKRGVSXHLYAO-UHFFFAOYSA-N 324.369 2.301 30 50 DEEA CC1(C)OB(c2ccc([S@@]3(=O)=NCCC3)cc2)OC1(C)C 1857785945 BWIDHQIHRGYHOR-OAQYLSRUSA-N 307.224 2.216 30 50 DEEA O=CN1CCN(C(=O)c2ccc(C#Cc3ccccc3)cc2)CC1 444983 QGSWUTZXLYLGFE-UHFFFAOYSA-N 318.376 2.001 30 50 DEEA CCCN1CCCn2nc(CNc3cccc(C#N)n3)cc2C1 82126578 CQWJHQATICHQBW-UHFFFAOYSA-N 310.405 2.378 30 50 DEEA CC1(C)CC[C@H]1NC(=O)C1CCN(c2ccc(C#N)cn2)CC1 1875257276 QHMAULWMCPHNOM-OAHLLOKOSA-N 312.417 2.474 30 50 DEEA CCOc1ccc([N+](=O)[O-])cc1[C@@H]1NC(=O)NC(C)=C1C(C)=O 612560 LTQKBOUIRVTSIC-AWEZNQCLSA-N 319.317 2.210 30 50 DEEA Cc1ncccc1CNC1CCN(c2ccc(C#N)cn2)CC1 237590288 OVNALZUJLHBAKT-UHFFFAOYSA-N 307.401 2.415 30 50 DEEA CCOc1cc(C#N)ccc1OCC(=O)NCc1ccco1 4840449 CZFILBBJDHKLNV-UHFFFAOYSA-N 300.314 2.245 30 50 DEEA CCc1nsc(N2CCCN(C[C@@H](C#N)CCC#N)CC2)n1 110635518 GJCUBZSATKWJPR-CYBMUJFWSA-N 318.450 2.056 30 50 DEEA C=CC(=O)N1CCC(C(=O)NCCC#CC)(c2ccccc2)CC1 490729652 DFTLWGSRGVYSHX-UHFFFAOYSA-N 324.424 2.262 30 50 DEEA C[C@]1(O)CCOC[C@H]1[C@H]1CCCN1Cc1ccc(C#N)cc1 284785358 YPOGMYXZVVHUCS-KSZLIROESA-N 300.402 2.310 30 50 DEEA C=CCOCCCC(=O)N1CCN(C(=O)C2CCCCC2)CC1 170643242 QYABMUPZOXLZEE-UHFFFAOYSA-N 322.449 2.220 30 50 DEEA C[C@@H]1CN(C(=O)COc2ccc(C#N)c(Cl)c2)C[C@@H](C)O1 170603193 ONQIQICSOAGUJC-GHMZBOCLSA-N 308.765 2.226 30 50 DEEA C=CCNC(=O)[C@H]1CCC(=O)N(Cc2ccc(Cl)cc2)C1 12575551 CBBCMTUSTDQBDH-ZDUSSCGKSA-N 306.793 2.381 30 50 DEEA CC1(C)OB(c2ccc(OCCn3cccn3)cc2)OC1(C)C 169794698 RHYXZVARIISSFR-UHFFFAOYSA-N 314.194 2.261 30 50 DEEA CCCCCCC[C@@H](C)NCc1nc(CS(C)(=O)=O)n[nH]1 1775994340 YNZKRSHXYZRNQD-GFCCVEGCSA-N 316.471 2.188 30 50 DEEA CNc1ccc(C#N)cc1NC(=O)CNC(=O)c1cccs1 170619901 KVRDZVSCQOCFRI-UHFFFAOYSA-N 314.370 2.030 30 50 DEEA CC1(C)Cc2noc(N)c2C(C)(C)N1OC(=O)c1ccco1 104364 LBEYOYPLIFSTET-UHFFFAOYSA-N 305.334 2.494 30 50 DEEA C#CCCC1(CCNC(=O)c2nccnc2-c2ccncc2)N=N1 2325891410 FBZLXPFQYFVHSO-UHFFFAOYSA-N 320.356 2.234 30 50 DEEA C=CCN(C)C[C@]1(O)CCCN(CCC2CCCCC2)C1=O 67804818 MYXHHITUPHVKQX-GOSISDBHSA-N 308.466 2.428 30 50 DEEA CCc1ccccc1OCC(O)=Nc1[nH]cnc1C(=O)OC 328589890 MJVYDGTYMXAQLL-UHFFFAOYSA-N 303.318 2.426 30 50 DEEA Cc1nc(N/C(N)=N/C(=O)Cc2ccccc2)nc2ccccc12 1302486 AVMYHOHTZVAXID-UHFFFAOYSA-N 319.368 2.434 30 50 DEEA O/C(=N/[C@H](C1CC1)C(F)(F)F)N1CCOC[C@@H]1[C@@H]1CCCO1 329654977 MAQBZFXRPNMCNG-GRYCIOLGSA-N 322.327 2.121 30 50 DEEA C=CCn1c(SCC(N)=O)nnc1-c1csc(CC)c1 8199732 HJNTYFYYKHEFSJ-UHFFFAOYSA-N 308.432 2.332 30 50 DEEA C=CCN1C[C@@H](c2ncnn2-c2ccc(F)c(F)c2)CC1=O 820478072 OUUJZMIPNSTEIH-JTQLQIEISA-N 304.300 2.047 30 50 DEEA Cc1nc(C(=O)N2Cc3ccccc3[C@@H](C(=O)O)C2)ccc1C#N 325636038 VLUDEWIVCAORLB-HNNXBMFYSA-N 321.336 2.086 30 50 DEEA CCO[C@@H]1C[C@H](NC(=O)[C@]2(C#N)CC23CCCC3)[C@@]12CCCO2 333728039 SRNIJJVWSMVSGR-JFTQMJAMSA-N 318.417 2.303 30 50 DEEA COc1nccc(N[C@@H]2CC(=O)N(CC(C)(C)C)C2)c1C#N 72133303 DYPZWNBFUPHRIJ-LLVKDONJSA-N 302.378 2.021 30 50 DEEA N#CCN(C(=O)c1ccc(N2C[C@@H]3CC[C@H](C2)O3)cc1)C1CC1 1875387940 GLNZXBFDFZSBMG-CALCHBBNSA-N 311.385 2.182 30 50 DEEA O=C1C[C@H]2CN(Cc3ccccc3C#Cc3ccccc3)C[C@H]2N1 1857671726 ZHWSESMPWMTMEV-VQTJNVASSA-N 316.404 2.407 30 50 DEEA Cc1cccn2c(=O)c(/C=N/O)c(NCc3ccccc3)nc12 100673966 MLUNXUOFFGWGKX-YBFXNURJSA-N 308.341 2.423 30 50 DEEA CCOc1cccc(CCNC(=O)CNc2ccc(C#N)cc2)n1 584907926 YGRCLBYYIQRGBJ-UHFFFAOYSA-N 324.384 2.123 30 50 DEEA Cc1cc(C#N)cc(C)c1CC(=O)NC[C@@H]1CNC2(CCC2)C1 2325788904 QNCLAIYLXMTJDQ-MRXNPFEDSA-N 311.429 2.366 30 50 DEEA CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)Cn1nc(C#N)ccc1=O 2325794421 AXFYLYTXJCHVNW-VHDGCEQUSA-N 317.389 2.119 30 50 DEEA C#CCCC1(CCC(=O)N[C@@H]2CC[C@@H]3CN(C)C[C@@H]3C2)N=N1 2325886433 XMISEIAGVMHZOG-QLFBSQMISA-N 302.422 2.189 30 50 DEEA CO[C@H](C)/C(N)=N/O[C@H](C)C(=O)N1c2ccccc2CC[C@@H]1C 134220821 OZVOCUFSRLBPKN-YNEHKIRRSA-N 319.405 2.067 30 50 DEEA C[C@](C#N)(NC(=O)CN(C[C@H]1CCCO1)C1CCCC1)C1CC1 247534377 ONLLNZBSUUKRFP-SJLPKXTDSA-N 319.449 2.218 30 50 DEEA C#CCCC1(CCC(=O)N[C@@H]2C[C@@H](N(C)C)C23CCC3)N=N1 1875382413 ZUOOVWNZSRBWEX-ZIAGYGMSSA-N 302.422 2.331 30 50 DEEA CC(C)S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1 169935874 RWBDNARNSLCEFV-UHFFFAOYSA-N 310.224 2.168 30 50 DEEA in-vitro COc1ccc(/C(N)=N/OC(=O)Cc2cccs2)cc1OC 4845463 DNVBWFHRGOOIJO-UHFFFAOYSA-N 320.370 2.172 30 50 DEEA C#CCCC1(CCNC(=O)C2CCC(n3ccnn3)CC2)N=N1 2325900334 UKQNIPLSYCKOSW-UHFFFAOYSA-N 314.393 2.091 30 50 DEEA CCO[C@@H]1CCCN([C@@H](C(=O)OC)c2cccc(C#N)c2)C1 229862159 VNZOOXNRVODOMR-HZPDHXFCSA-N 302.374 2.273 30 50 DEEA CN1CC[C@@H](CN/C(O)=N/Cc2ccoc2)[C@@H]1c1cccnc1 328631269 QSSMMILVZCKQGZ-HOTGVXAUSA-N 314.389 2.371 30 50 DEEA CC1(C)CCCN(C(=O)CCCCN2CCOCC2)[C@@H]1C#N 331119640 LYWWDGRZENXKTC-OAHLLOKOSA-N 307.438 2.030 30 50 DEEA N#Cc1ccccc1OCC(=O)N1CCO[C@H](c2ccco2)C1 176771824 RVCOOAVYCPQZCA-INIZCTEOSA-N 312.325 2.130 30 50 DEEA C=CC[C@]1(CO)CCCN(C(=O)COc2cccc(F)c2)C1 92028625 DBHUCJRYPZXKCI-KRWDZBQOSA-N 307.365 2.382 30 50 DEEA C#CCCC1(CCC(=O)N2CCc3occc3[C@H]2C(=O)O)N=N1 952880382 JZQRDDHGLCDWKW-AWEZNQCLSA-N 315.329 2.146 30 50 DEEA C#CCCC1(CCC(=O)NC(C)(C)c2cc(C(=O)O)on2)N=N1 952876183 DYGAJYIJLYNESN-UHFFFAOYSA-N 318.333 2.080 30 50 DEEA C#CCN1CCC(N[C@@H](C)C23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)CC1 952959743 UGIIBHGDNAXDSP-OMYJOFGJSA-N 316.489 2.393 30 50 DEEA CC(O)=Nc1ccn([C@H]2CCN(C(=O)c3ncccc3C)C2)n1 328612365 OMOIMNWHUALFJT-ZDUSSCGKSA-N 313.361 2.282 30 50 DEEA CC(O)=Nc1ccn([C@H]2CCN(C(=O)CCOC(C)C)C2)n1 328613576 SKGVTVNONZXQEN-ZDUSSCGKSA-N 308.382 2.080 30 50 DEEA CC(C)(O)C#Cc1ccc(C(=O)NCC[C@@H]2CCCOC2)cc1 534591439 QPPQSAAHSGJWON-INIZCTEOSA-N 315.413 2.356 30 50 DEEA CC(=O)N1C[C@H](Nc2ccc(C#N)cn2)CC[C@@H]1C(F)(F)F 886088775 UZKBZCJLOOWBTO-VXGBXAGGSA-N 312.295 2.307 30 50 DEEA CC(C)(C)OC(=O)N[C@H]1CC[C@H](CCOS(C)(=O)=O)CC1 307101745 VJAZODDQBCCEBS-HAQNSBGRSA-N 321.439 2.436 30 50 DEEA in-vitro N#Cc1ccc(C(=O)Nc2cnn(-c3ncccn3)c2)cc1Cl 157390157 RBORGZNPEVRLQD-UHFFFAOYSA-N 324.731 2.440 30 50 DEEA CC(C)(C)OC(=O)N1CCN(C(=O)c2cccc(C#N)c2)CC1 24029711 JBOLPJWZEGJXBB-UHFFFAOYSA-N 315.373 2.251 30 50 DEEA O=C(/C=C1/NC[C@@H]2c3ccccc3CCN2C1=O)c1ccccc1 34484 NVBGHBKKCNCNGK-XCMFGDQWSA-N 318.376 2.482 30 50 DEEA N=C(N/N=C\c1ccc(F)cc1)N/N=C\c1ccc(F)cc1 32620572 AOLFEVCPUHDWDH-QJUDHZBZSA-N 301.300 2.447 30 50 DEEA CO[C@@H]1C[C@@H](c2nc(C)n[nH]2)N(c2c(F)cc(C#N)cc2F)C1 284453806 DBQDCFCVMBWMBX-MFKMUULPSA-N 319.315 2.229 30 50 DEEA COc1cccc(C(=O)CN2C=C/C(=C3/C=CC=[S+]3)N=C2)c1 328579831 BGDGDKKJIPSFKM-BMRADRMJSA-N 311.386 2.402 30 50 DEEA CO[C@H]1C[C@H](c2nnc(C)o2)N(Cc2ccc(F)c(C#N)c2)C1 1775957771 MPZSEKXBWTYXHP-DZGCQCFKSA-N 316.336 2.351 30 50 DEEA C#C[C@@H](NC(=O)c1cc(-c2ccccc2)no1)C1CCOCC1 583651039 DTKBFHONZPWQNI-OAHLLOKOSA-N 310.353 2.500 30 50 DEEA Cc1cc(C#N)nc(N2CCN(Cc3cccc(F)c3)CC2)n1 588001427 ZTAMLJOCYOUOLX-UHFFFAOYSA-N 311.364 2.118 30 50 DEEA CSc1nc2n(n1)[C@@H](c1ccccn1)C1=C(CCCC1=O)N2 4412230 KQAGREZSHNOYST-ZDUSSCGKSA-N 313.386 2.417 30 50 DEEA CC(=O)N(C[C@H]1CCCN1C(O)=Nc1cncc(C)c1)C1CC1 328623960 CFAMHHYRLDQHJN-MRXNPFEDSA-N 316.405 2.411 30 50 DEEA N#Cc1ccc(C(F)(F)F)nc1N1CCC[C@@H](c2nnc[nH]2)C1 241132934 JNHHVZXUPALVLU-SNVBAGLBSA-N 322.294 2.474 30 50 DEEA C#CCCC1(CCNC(=O)c2ccc3c(c2)C(=O)OCC3)N=N1 2325891445 HGIYYKVUABCTRD-UHFFFAOYSA-N 311.341 2.095 30 50 DEEA CCCCNC(=O)[C@H]1CC[C@H](C)N(C(=O)CC(C)(C)C#N)C1 330729018 NTEDRBYDOBJKNN-KBPBESRZSA-N 307.438 2.470 30 50 DEEA COc1nccc(N[C@H](Cc2ccccn2)[C@H]2C[C@H](O)C2)c1C#N 220330090 SMUIUUOVOJZEML-HACGYAERSA-N 324.384 2.151 30 50 DEEA N#Cc1ccccc1CN1C[C@H](CO)[C@H](CN2CCCCC2)C1 91441276 YENXHYJGYXQANR-RTBURBONSA-N 313.445 2.084 30 50 DEEA CCc1cc(N2CCC[C@H](Nc3ccc(C#N)nc3)C2)ncn1 267399729 PECXILKAGCQWLL-INIZCTEOSA-N 308.389 2.387 30 50 DEEA C[C@@H](OC(=O)C(F)(F)F)C(=O)N(CCC#N)c1ccccc1 170616574 RAQLYJMBSKBIFZ-SNVBAGLBSA-N 314.263 2.427 30 50 DEEA N#Cc1ccc[n+](CC(=O)c2ccc(Br)cc2)c1 2471268 QVISHXGHKAVTOX-UHFFFAOYSA-N 302.151 2.491 30 50 DEEA C#CCCC1(CCC(=O)N2CCN3[C@H]4CC[C@H](C4)[C@H]3C2)N=N1 2325891767 JLCAIHMQYMTIFL-QLFBSQMISA-N 300.406 2.037 30 50 DEEA C=C(C)COc1ccccc1CN1[C@H]2CC[C@@H]1CC(=O)NC2 65373580 RBNJQJISPJADBJ-CVEARBPZSA-N 300.402 2.494 30 50 DEEA CCn1cc(CN2CCCC[C@@H]2CN2CCOCC2)cc1C#N 77519352 VTWAWOVYUCPBCG-QGZVFWFLSA-N 316.449 2.066 30 50 DEEA N#Cc1cc(N2CCC[C@@H](c3cc[nH]n3)C2)cc(N)c1[N+](=O)[O-] 370578670 BNNNIPZKNYKTGD-SNVBAGLBSA-N 312.333 2.156 30 50 DEEA CN1Cc2ccccc2[C@@H](NCc2cnc3ccc(C#N)cn23)C1 371090657 VTAMOTYLFRFCDR-SFHVURJKSA-N 317.396 2.482 30 50 DEEA CC(C)[C@@H](C(=O)N1CCN(C(=O)CC#N)CC1)c1ccccc1 288144033 NRFMVJMMMBTKJH-QGZVFWFLSA-N 313.401 2.011 30 50 DEEA O=C(C[C@@H](c1ccccc1)c1ccco1)ON1C(=O)CCC1=O 334161446 ZLEGJGPIACRPJL-ZDUSSCGKSA-N 313.309 2.409 30 50 DEEA O/C(C[C@H]1CCOC1)=N/CC1(N2CCOCC2)CCCCC1 330149725 VHDOMKIHFSFTJA-OAHLLOKOSA-N 310.438 2.405 30 50 DEEA C=CCN1C(=O)N[C@H]2c3ccc(OC)cc3O[C@@]13CCOC[C@H]23 1875293956 IWSBTMUWXIDQPW-UKPHBRMFSA-N 316.357 2.073 30 50 DEEA N#Cc1cc(N2CCC[C@@H]2[C@@H]2COCC[C@@H]2O)nc2ccccc12 408172709 ZRYNFBSJFYCKQH-JQHSSLGASA-N 323.396 2.473 30 50 DEEA COC[C@@H]1CN(Cc2ccc(C#N)c(OC)c2)CC(C)(C)O1 284464292 FHTAQSRKTITKIU-HNNXBMFYSA-N 304.390 2.193 30 50 DEEA OC(CO[C@@H](F)C(F)(F)CF)CO[C@@H](F)C(F)(F)CF 228896065 DLHAJWKNTVEMFD-RNFRBKRXSA-N 320.176 2.181 30 50 DEEA C[C@@H](NC(=O)COc1ccccc1C#N)c1cc2n(n1)CCCC2 898404999 WXOIYFGMXKWGNZ-CYBMUJFWSA-N 324.384 2.347 30 50 DEEA CC(=O)C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1ccc(C)cc1 381117 SUPUOLIDSBQUJM-GOEBONIOSA-N 315.369 2.458 30 50 DEEA c1ccc(CN2CCS/C2=N/CCCN2CCOCC2)cc1 111258132 LLMMHIQTKFRWQA-ISLYRVAYSA-N 319.474 2.314 30 50 DEEA Cn1cncc1[C@@H]1C[C@H](/N=C(/O)NC(C2CC2)C2CC2)CCO1 328624752 KEBSAIQSDHPTMM-HIFRSBDPSA-N 318.421 2.332 30 50 DEEA CC(C)Cc1nnc(NC(=O)CN(C)[C@H]2CC[C@@H](C#N)C2)s1 330466425 WTVXQJZSMJLJHR-NEPJUHHUSA-N 321.450 2.299 30 50 DEEA COC(=O)c1cc(-c2cccc(OC)c2)nc2c(C#N)cnn12 20605729 FCJKAMKUXRCKFC-UHFFFAOYSA-N 308.297 2.063 30 50 DEEA Cc1noc([C@H]2C[C@H](O)CN2c2ccc(C#N)c(Cl)c2)n1 619745164 GVJQTBIEDAHNEB-WCQYABFASA-N 304.737 2.215 30 50 DEEA C=CCn1nnnc1SC[C@H](O)c1ccc(F)cc1Cl 184968849 OXLIBAFALJGWRL-NSHDSACASA-N 314.773 2.477 30 50 DEEA CC[C@]1(C(=O)O)CCCN(Cc2cc(C#CCO)cs2)C1 534659655 MANPATITJCWIQC-INIZCTEOSA-N 307.415 2.169 30 50 DEEA CC1(C)OB(C2=CCN(C(=O)c3ccncc3)CC2)OC1(C)C 584646386 CIPWPOOMXFJRAD-UHFFFAOYSA-N 314.194 2.485 30 50 DEEA C[C@H](Oc1cccc(C#N)c1)C(=O)N1CCO[C@@H]2CCCC[C@H]21 230260780 FZUPAIRFKLTQMK-IAOVAPTHSA-N 314.385 2.496 30 50 DEEA N#Cc1ccc(C2CCN(C[C@@H](O)c3ccccn3)CC2)nc1 879023096 IGJSVAYLNOMFFM-GOSISDBHSA-N 308.385 2.261 30 50 DEEA Cc1nc(N2CCN(C)CC2)c(C#N)c(C)c1Br 1390580 MLNRAFKJLBBHBP-UHFFFAOYSA-N 309.211 2.084 30 50 DEEA N#Cc1c(N2C[C@@H]3CN4CCCC[C@H]4[C@H]3C2)nc2ccccn12 252512639 UCNKPADFFWOSES-KKUMJFAQSA-N 307.401 2.126 30 50 DEEA CN(C(=O)COc1ccccc1C#N)[C@@H]1[C@@H]2CCO[C@H]2C1(C)C 245289667 DJDLSLYBCVHUTR-IAOVAPTHSA-N 314.385 2.209 30 50 DEEA Cn1cc(N2CCC[C@H](O/N=C/c3cccc(F)c3)C2=O)cn1 170642579 AFSUEALHMPEXLC-OMPOGXFXSA-N 316.336 2.105 30 50 DEEA C=CCOC[C@@H](O)CN1CCN(c2cccc(Cl)c2)CC1 20725695 TWBOQJBYCKAUOV-INIZCTEOSA-N 310.825 2.026 30 50 DEEA CCn1cc(CN(C)Cc2nc3ccccc3c(=O)[nH]2)cc1C#N 72169754 KWGZZYANYCFXST-UHFFFAOYSA-N 321.384 2.248 30 50 DEEA C[C@]1(O)CCCC[C@H]1[C@H]1CCCN1C(=O)c1ccnc(C#N)c1 285438327 ISOGYEXHRMNCQU-JZXOWHBKSA-N 313.401 2.499 30 50 DEEA CS(=O)(=O)c1cccnc1N[C@@H]1CCc2cc(C#N)ccc21 618693211 BTSXYEGTDHASAL-CQSZACIVSA-N 313.382 2.456 30 50 DEEA C[C@@]1(O)CCOC2(CCN(Cc3cccc(C#N)c3)CC2)C1 257192155 SRHAXPOGACRFER-QGZVFWFLSA-N 300.402 2.454 30 50 DEEA C=CCOc1ccc(CN2CCO[C@@H](C(=O)O)C2)cc1CC=C 820505577 BCYOBUFVHGBGRW-QGZVFWFLSA-N 317.385 2.265 30 50 DEEA Cc1cc(C)c(C#N)c(NC[C@@H](C(=O)O)C2CCOCC2)n1 863734736 TUCTTXYYKNXHJI-CQSZACIVSA-N 303.362 2.109 30 50 DEEA N#Cc1cc2c(nc1NC[C@@H]1CC(=O)N(C3CC3)C1)CCCC2 272457306 KYPZCSOCERFROE-LBPRGKRZSA-N 310.401 2.255 30 50 DEEA C=CCOc1ccccc1C(=O)N1CC[C@@H](c2cc(O)n[nH]2)C1 585130263 LRWAUDNHLKOWMY-GFCCVEGCSA-N 313.357 2.310 30 50 DEEA C[C@@H]1S/C(=N\N=C\c2cccc(Br)c2)NC1=O 15162767 SUWLHSPMWCUXEL-PQHBYJLHSA-N 312.192 2.391 30 50 DEEA CCn1cc([C@H]2OCCC[C@@H]2NC(O)=Nc2cccnc2)cn1 328628723 NZLVUKDWWZYVFK-LSDHHAIUSA-N 315.377 2.353 30 50 DEEA N#C/C(=N\OCC(=O)Nc1ccccc1)C(=O)Nc1ccccc1 4721463 ILXXWLIPEKWUJT-RCCKNPSSSA-N 322.324 2.160 30 50 DEEA N#Cc1ccccc1S(=O)(=O)Nc1ccc2c(c1)OCCO2 74854 CPCBERZKTKCYGR-UHFFFAOYSA-N 316.338 2.130 30 50 DEEA OC[C@@H]1C[C@H](O)CN1/C(O)=N/[C@@H]1CCC[C@H](c2ccccc2)C1 330190223 VYRSQNOPQMXOFE-YVSFHVDLSA-N 318.417 2.054 30 50 DEEA C[C@@H](Cc1cnccn1)N(C)Cc1ccc(C#CCCO)cc1 97463583 JBIGTYOAHBTSRD-INIZCTEOSA-N 309.413 2.274 30 50 DEEA COC(=O)c1cccc2cc(B3OC(C)(C)C(C)(C)O3)[nH]c12 169746417 SWWZSTDSJSHFOO-UHFFFAOYSA-N 301.151 2.254 30 50 DEEA in-vitro CCOc1cc(C(=O)NCC(C)(C)C#N)c([N+](=O)[O-])cc1OC 170593814 FMJIWDZRCYCFHI-UHFFFAOYSA-N 321.333 2.282 30 50 DEEA N#Cc1ccc(NC[C@@H]2CC(=O)N(CCc3ccccc3)C2)cn1 131288031 YWBLNLFELPIHRR-INIZCTEOSA-N 320.396 2.456 30 50 DEEA C[C@@](O)(CC(=O)OCc1nc(C#N)cs1)c1ccccc1 842090865 ITNFMDHWCJRUGD-OAHLLOKOSA-N 302.355 2.356 30 50 DEEA Cc1ccc(CN=C(N(C)C)N(C)C)c(O[C@@H]2CCOC2)c1 253430703 KZFHVKDSURMJHI-OAHLLOKOSA-N 305.422 2.142 30 50 DEEA N#C[C@H]1CN(C(=O)c2cccc(-n3cccc3)c2)CCN1C1CC1 370974238 SKCWRRDYEAPUHR-SFHVURJKSA-N 320.396 2.290 30 50 DEEA CN(C(=O)c1ccc(C#CC(C)(C)O)cc1)C1CCOCC1 217884130 IRIRBLLOLREQHB-UHFFFAOYSA-N 301.386 2.060 30 50 DEEA N#Cc1ccnc(NCc2nnc3n2C[C@@H](C(F)(F)F)CC3)c1 376394066 HDMQBHRSGFIXAA-JTQLQIEISA-N 322.294 2.282 30 50 DEEA Cc1ccc(-c2ncc(C(=O)N3CCC(C#N)CC3)c(=O)[nH]2)cc1 91475465 BOMOWEWPGVCFMV-UHFFFAOYSA-N 322.368 2.121 30 50 DEEA CN1CC[C@@](C)(CNCc2ccc(C#CC(C)(C)O)s2)C1 952965434 DKSMHKJCBKCXTK-KRWDZBQOSA-N 306.475 2.302 30 50 DEEA COCc1nn2c(N)c(C#N)nnc2c1-c1cccc(Cl)c1 101264954 VGLHQVZOWFLUTO-UHFFFAOYSA-N 314.736 2.045 30 50 DEEA O/C(Cc1ccoc1)=N/C[C@@H]1C[C@H](F)CN1Cc1cncnc1 328630010 IYHSZKGDOUGMOV-GJZGRUSLSA-N 318.352 2.181 30 50 DEEA CC(O)=Nc1ccn([C@H]2CCN(C(=O)c3cccnc3C)C2)n1 328613173 QYRGXLGHTDCYDT-ZDUSSCGKSA-N 313.361 2.282 30 50 DEEA C#CCCC1(CCC(=O)N[C@H]2CCCN3CCCC[C@@H]23)N=N1 952881149 LAJWLGLGLACNLF-GJZGRUSLSA-N 302.422 2.475 30 50 DEEA C[C@@H](O)c1nc2ccc(NC(=O)c3cc(C#N)cn3C)cc2[nH]1 952872362 MKCHVNBZIZJFBO-SECBINFHSA-N 309.329 2.079 30 50 DEEA Cc1cc(Br)cc(C(=O)N2CCN(C)C[C@@H]2C#N)c1 170601087 MTAYNUHHBWZOHC-ZDUSSCGKSA-N 322.206 2.037 30 50 DEEA CN1CCN([C@H]2CC=C(B3OC(C)(C)C(C)(C)O3)CC2)CC1 202530489 WEJDGISBYHJTQW-HNNXBMFYSA-N 306.259 2.344 30 50 DEEA N#Cc1ccc(COC(=O)c2nn(-c3ccccc3)nc2N)cc1 1424647 QGAYTFSCIPJAQR-UHFFFAOYSA-N 319.324 2.078 30 50 DEEA C#CCCC1(CCNC(=O)[C@@]2(c3ccccc3)CCCN2)N=N1 2325900805 JXIXWIHFSJLYPV-SFHVURJKSA-N 310.401 2.347 30 50 DEEA C#C[C@@H](NC(=O)NCc1cccnc1OCC(F)F)C(C)C 225593899 BXXVJRANRXRNKW-GFCCVEGCSA-N 311.332 2.183 30 50 DEEA C=CCn1cc(CN2CCN(c3ncccc3C)CC2)c(C)n1 67757750 BEOGUJIMOMKERT-UHFFFAOYSA-N 311.433 2.403 30 50 DEEA C=CCn1nc(C(=O)O)c2c1CC[C@H](NCc1ccoc1)C2 67981923 WCLXNUZZTLEZPO-LBPRGKRZSA-N 301.346 2.007 30 50 DEEA CCCCNC(=O)[C@@H]1CC[C@H](C)N(C(=O)CC(C)(C)C#N)C1 330729020 NTEDRBYDOBJKNN-UONOGXRCSA-N 307.438 2.470 30 50 DEEA Cc1ccc(CC/N=C(/O)c2cn(C)nc2[C@@H]2CCOC2)cn1 328624698 KAAGWKKMZLCCCH-CQSZACIVSA-N 314.389 2.175 30 50 DEEA Cc1ccc(N2CCC[C@H](N(C)c3cnccc3C#N)C2)nn1 367529430 PEWGAIZJSTUBKV-HNNXBMFYSA-N 308.389 2.157 30 50 DEEA C[C@H](c1nnnn1C1CC1)N1CCC(C#N)(c2ccccn2)CC1 376594951 JFOKABCXZZIEMQ-CYBMUJFWSA-N 323.404 2.021 30 50 DEEA CCC1(CC)[C@@H](OC)C[C@H]1NC(=O)[C@]1(C#N)[C@@H](C#N)C1(C)C 888099454 KOHJHMKBIXRMCC-LKQDWFRTSA-N 303.406 2.386 30 50 DEEA C=CC[C@H](CC)NC(=O)c1c(C)nn(C)c1-n1ccnc1C 343772262 QMMBCKNOXYCZKJ-ZDUSSCGKSA-N 301.394 2.307 30 50 DEEA CC[C@H](CC#N)NC(=O)c1coc(Sc2ncccn2)n1 585135615 SSPMCBGDRMOOSS-SECBINFHSA-N 303.347 2.038 30 50 DEEA COc1c(C#N)cccc1CN[C@]12CCC[C@@]1(OC)OCC2 2325779442 DWQAODDJBVZTRK-DLBZAZTESA-N 302.374 2.342 30 50 DEEA CCOC(=O)C[n+]1c(N)n(Cc2ccccc2)c2ccccc21 4035608 TVFOZDWYHZQBMT-UHFFFAOYSA-O 310.377 2.122 30 50 DEEA Cc1cnn(C/C(O)=N/CC2(N3CCCCC3)CCOCC2)c1 329432212 IADPAMXWOPAXCW-UHFFFAOYSA-N 320.437 2.183 30 50 DEEA COC[C@H]1CN(Cc2cc(C#N)ccc2OC)CC(C)(C)O1 330528172 LPZCIIKUGPFCCN-OAHLLOKOSA-N 304.390 2.193 30 50 DEEA C#CCN1CCC(NCCN2CC[C@@H](c3ccccc3)C2)CC1 820365052 CWCMUYAQQMOLEW-LJQANCHMSA-N 311.473 2.163 30 50 DEEA COc1ccccc1N1CCCN(c2ccc(C#N)c(N)n2)CC1 897167077 WIVVZFMWCGVGJG-UHFFFAOYSA-N 323.400 2.261 30 50 DEEA Cc1cc(Cl)c2ncc(C#N)c(NCCOCCO)c2c1 225777847 QYTXLIXEZRPWRT-UHFFFAOYSA-N 305.765 2.489 30 50 DEEA CC(C)c1nnc(C/N=C(/O)N[C@@H](C)C2CCOCC2)s1 331002626 AIVDAIZXCQGNTM-JTQLQIEISA-N 312.439 2.480 30 50 DEEA N#Cc1ccccc1C(=O)N1CCN(C2CCCCC2)C(=O)C1 426538382 LOBRKQJPIUGRHK-UHFFFAOYSA-N 311.385 2.175 30 50 DEEA C=CCOc1ccc(C(=O)N[C@H](C)[C@@H](C)C(=O)O)cc1OC 263498008 YHSWBHFDPSEAPQ-GHMZBOCLSA-N 307.346 2.099 30 50 DEEA COc1ncc(B2OC(C)(C)C(C)(C)O2)cc1C(F)(F)F 169904682 GNJXUHQYHOJYMP-UHFFFAOYSA-N 303.089 2.408 30 50 DEEA in-vitro COc1cc(Br)ccc1CCC/N=C(/N)N(C)C 170594108 IREDWYPTBKIJBV-UHFFFAOYSA-N 314.227 2.267 30 50 DEEA N/C(=N\c1nc2c(c(=O)[nH]1)CCC2)Nc1cccc2ccccc12 2484475 LOFHAVLBSWQMMO-UHFFFAOYSA-N 319.368 2.470 30 50 DEEA Cc1cc(CSc2nc(=O)n3ncc(C#N)c3[nH]2)c(C)s1 2325863688 TXPIHVFWVYCCTE-UHFFFAOYSA-N 317.399 2.260 30 50 DEEA C[C@@H]1CN(c2nccnc2C#N)CCN1c1nc2ccccc2o1 253417768 QWGAWGTVMXRTEU-GFCCVEGCSA-N 320.356 2.205 30 50 DEEA C[C@H]1COCCN(C(=O)C(C)(C)c2cc(F)cc(C#N)c2)C1 370579716 MYMXCCOIBCWSAP-GFCCVEGCSA-N 304.365 2.470 30 50 DEEA C[C@H](Cc1cccnc1)NC(=O)c1ccc(C#CC(C)(C)O)o1 217739033 KPNJFZUHIMZAPL-CYBMUJFWSA-N 312.369 2.158 30 50 DEEA C#CCCC1(CCC(=O)NC[C@@H]2CN(C)CCC2(F)F)N=N1 952880186 DHWKALNAWPYKSU-GFCCVEGCSA-N 312.364 2.045 30 50 DEEA Cn1ccnc1[C@H]1OCC[C@@H]1Nc1ncc(C#N)cc1Cl 275361649 BFIAYYAQPYMYMW-RYUDHWBXSA-N 303.753 2.282 30 50 DEEA O=[N+]([O-])c1ccccc1S(=O)(=O)/N=C(\O)c1ccccc1 616855 KQGRZHFVXCYDSR-UHFFFAOYSA-N 306.299 2.288 30 50 DEEA CCCCCCCN1CCN(C[C@H]2CCC(=O)N(C)C2)CC1 1775978479 OJMWKNNXEZLQOA-KRWDZBQOSA-N 309.498 2.443 30 50 DEEA COc1ccccc1OCC#CCn1cnc2ccccc2c1=O 5065643 ZRQYQUPZRVPAES-UHFFFAOYSA-N 320.348 2.488 30 50 DEEA C=CCN1C(=O)/C(=C2/C(=O)N(C)c3ccccc32)SC1=S 13774282 GDSVTAYIOKEJMS-QXMHVHEDSA-N 316.407 2.420 30 50 DEEA N#Cc1cnn2c(=O)nc(SC[C@@H]3[C@H]4CCCCC[C@H]43)[nH]c12 2325873599 MSDADOXHBPMCAN-GDNZZTSVSA-N 315.402 2.208 30 50 DEEA C#C[C@H]1CCCC[C@@H]1OS(=O)(=O)c1cccc([N+](=O)[O-])c1 3106340 LZFVJNIEJMFGTK-FZMZJTMJSA-N 309.343 2.492 30 50 DEEA C#CCN/C(=N/CC)NC[C@@H]1CCCN(C)[C@H]1c1cccs1 241466165 NVFMUUWRMIQZQH-GOEBONIOSA-N 318.490 2.319 30 50 DEEA C#CCN1C(=O)[C@@](O)(CC(=O)/C=C/c2ccco2)c2ccccc21 465866 CTDMJCVOLHIQFS-JBVUFVISSA-N 321.332 2.120 30 50 DEEA Cc1c(C(=O)/C=C/c2ccccc2)[n+]([O-])c2ccccc2[n+]1[O-] 5810831 IOKWXGMNRWVQHX-VAWYXSNFSA-N 306.321 2.311 30 50 DEEA CCN1CCN(C(O)=Nc2cc(C)ccn2)C[C@@H]1c1ncc[nH]1 328628317 NOPQJQVWLXPZFX-CYBMUJFWSA-N 314.393 2.037 30 50 DEEA N#Cc1cc(CN2CCC[C@@H]2[C@H]2COCC[C@@H]2O)ccc1F 331972751 RUTBIGVGEMTRPL-OIISXLGYSA-N 304.365 2.059 30 50 DEEA C#CCCC1(CCNC(=O)CCCOc2cccnc2)N=N1 2325890907 BRVZCEHEXCRLTK-UHFFFAOYSA-N 300.362 2.322 30 50 DEEA CC(=O)C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1ccccc1 381111 JYLLIPVKTXKOIT-ZFWWWQNUSA-N 301.342 2.150 30 50 DEEA O/C(=N/CCn1cccn1)N1CCC(c2nccs2)CC1 329274510 BCZLDYJOTXDZMA-UHFFFAOYSA-N 305.407 2.133 30 50 DEEA COc1nccc(N[C@H]2CC(=O)N(CC(C)(C)C)C2)c1C#N 72133304 DYPZWNBFUPHRIJ-NSHDSACASA-N 302.378 2.021 30 50 DEEA COc1ccc2c(c1)OCCN(C[C@@H](O)c1ccc(C#N)cc1)C2 374772696 APVMFBHEQCRMMA-GOSISDBHSA-N 324.380 2.495 30 50 DEEA Cc1nnc([C@@H](C)N2CC[C@@H](CNc3ncccc3C#N)C2)o1 222203089 CAZWXFVPRZAOHT-YPMHNXCESA-N 312.377 2.140 30 50 DEEA COc1nccc(N[C@H](c2ccccn2)[C@H]2C[C@H](O)C2)c1C#N 222521100 CZZNLPSFIRWQQR-OZVIIMIRSA-N 310.357 2.281 30 50 DEEA CCOc1cc(NC2CCN(c3cccc(C#N)n3)CC2)ncn1 184124237 XFMPBNWWKRHLSM-UHFFFAOYSA-N 324.388 2.223 30 50 DEEA C=C1C(C)(C)[C@@H]2CC[C@@]1(C(=O)NCCCN1CCC(O)CC1)C2 71294180 ZCGWCNXPQWKEDQ-DNVCBOLYSA-N 320.477 2.332 30 50 DEEA Cc1cc(C)c(C#N)c(N2CCN(c3cc(C4CC4)n[nH]3)CC2)n1 189198218 IXKNLGCQPYMEHH-UHFFFAOYSA-N 322.416 2.497 30 50 DEEA Cc1ccc2ncnc(N3CCc4c(cnc(C)c4C#N)C3)c2n1 1857673035 DMLMACRCFJFCLX-UHFFFAOYSA-N 316.368 2.471 30 50 DEEA N#C[C@@H]1COCCN1Cc1noc(-c2cccc(Cl)c2)n1 363155796 WRIUKEFCLCLCTQ-GFCCVEGCSA-N 304.737 2.114 30 50 DEEA Cn1cc(CN2C[C@@H](F)C[C@H]2C/N=C(/O)Cc2ccoc2)cn1 328628697 HNSWMAXEABZXDI-GJZGRUSLSA-N 320.368 2.125 30 50 DEEA CO[C@@H]1C[C@@H](COc2cccnc2)N(c2ncccc2C#N)C1 886048321 DDEZKESBCRCIEI-GOEBONIOSA-N 310.357 2.021 30 50 DEEA C=CCn1c(-c2cnn[nH]2)nnc1N1CCC(C2CCC2)CC1 1339639679 RMSLHSZXZXPVEQ-UHFFFAOYSA-N 313.409 2.266 30 50 DEEA COCCN(C)c1ccc(/C=C/C(=O)c2cc(OC)no2)cn1 585086278 DVANGXAIFKAXRN-GQCTYLIASA-N 317.345 2.057 30 50 DEEA CC1(C)O[C@H]2O[C@H]3[C@H](CC#N)O[C@H](c4ccccc4)O[C@@H]3[C@H]2O1 5500081 AKVJFRRZWDGACU-WGGGBPLMSA-N 317.341 2.259 30 50 DEEA N#Cc1ccccc1N1CCC[C@H](NC(=O)NCCCF)C1 152084748 CWXQNCIOKWOSHN-AWEZNQCLSA-N 304.369 2.186 30 50 DEEA C#CCCC1(CCNC(=O)c2ccc([C@@H]3CCCO3)nn2)N=N1 2325900125 LWJPUDONSSYWBG-AWEZNQCLSA-N 313.361 2.024 30 50 DEEA CC(C)(C)c1cc(CN2CCN(c3ncccc3C#N)CC2)n[nH]1 65372957 XQIRZASBUSGHIE-UHFFFAOYSA-N 324.432 2.296 30 50 DEEA CC[S@](=O)[C@@H]1CCC[C@@H](N/C(O)=N/CCc2ccco2)C1 330885606 QTKYVNZEQZOGPH-YOEYROIRSA-N 312.435 2.406 30 50 DEEA Cn1cccc1[C@H]1COCCN1CCCC1(C#N)CCOCC1 375625840 PYEQGZIXXKDKSQ-QGZVFWFLSA-N 317.433 2.499 30 50 DEEA CN(C)CCn1ccnc1[C@H]1CCCN(c2cccc(C#N)n2)C1 95387179 ZSEYCHXQBIXCAY-HNNXBMFYSA-N 324.432 2.095 30 50 DEEA COC(=O)[C@@H](c1cccc(C#N)c1)N1CCC[C@@H](c2ncc[nH]2)C1 221838484 VMEJVALDIXOOLE-HZPDHXFCSA-N 324.384 2.375 30 50 DEEA COc1cc(NC(=O)[C@H](C)OC[C@H]2CCCO2)c(F)cc1C#N 585128133 SXDRDOYMLBRFPK-CMPLNLGQSA-N 322.336 2.229 30 50 DEEA Cc1nc(C)c(CN=c2[nH]c(-c3ccncc3)ccc2C#N)[nH]1 2325859762 JPNMYJDGVUWZFP-UHFFFAOYSA-N 304.357 2.389 30 50 DEEA CCCCCCCCn1c(NCC)nc2c1c(=O)[nH]c(=O)n2C 2022885 KDASCPRTTLWLBW-UHFFFAOYSA-N 321.425 2.216 30 50 DEEA COCCOCO[C@H]1CC[C@@]2(C)C(=O)[C@H]3O[C@H]3C[C@@H]2C1(C)C 71786511 CHWXBLICQNKGGO-IQNXINDISA-N 312.406 2.175 30 50 DEEA C=CCC(O)(CC=C)CNC(=O)c1cnc(-c2ccccn2)nc1 670440570 SCCWYFJAYJIUQX-UHFFFAOYSA-N 324.384 2.152 30 50 DEEA C=CCN1CC[C@@H](CNC(=O)CCn2cnc3ccccc32)C1 952961074 HAQXWVMICRIZOR-HNNXBMFYSA-N 312.417 2.051 30 50 DEEA C[C@@H]1CN(Cc2ccc(C#N)cc2)CCN1C(=O)c1cccnc1 170596493 HSPXVXZKOGJIBL-OAHLLOKOSA-N 320.396 2.300 30 50 DEEA C#CCCC1(CCC(=O)N(CC(=O)O)Cc2ccccc2)N=N1 2325900985 PKENIQFLSQSKTI-UHFFFAOYSA-N 313.357 2.456 30 50 DEEA Cc1nscc1/C(O)=N/[C@H]1CCO[C@@H]1c1cnn(C)c1C 328610698 IXKQZBWMOQRRFO-QWHCGFSZSA-N 306.391 2.328 30 50 DEEA C#CCOCSc1nnc(-c2ccc(OC)c(OC)c2)o1 292571425 CPJJAKNWFOBLJK-UHFFFAOYSA-N 306.343 2.453 30 50 DEEA COc1nccc(N2C[C@@H]3CC[C@H](C2)N(CC2CC2)C3)c1C#N 91906792 XLIBYWYTQLQLNP-HUUCEWRRSA-N 312.417 2.272 30 50 DEEA N#Cc1cnc(N2CCN(c3cncc4ccccc34)CC2)cn1 408515571 GKMSIDYZYFVCSP-UHFFFAOYSA-N 316.368 2.223 30 50 DEEA N#C[C@H]1CN(C(=O)c2cncc(F)c2)CCN1Cc1ccccc1 130157346 QMCUJFIZJWYKBY-KRWDZBQOSA-N 324.359 2.071 30 50 DEEA CC[C@@H](CO)N(Cc1ccccn1)C(=O)c1cccc(C#N)c1 65499465 ISUWYMSUAKVGPP-KRWDZBQOSA-N 309.369 2.367 30 50 DEEA COc1cccc(C[C@@H]2CN(c3ncccc3C#N)CCO2)c1 71589597 NIUOOMJJEIKAHN-QGZVFWFLSA-N 309.369 2.410 30 50 DEEA N#Cc1cccnc1N1CC[C@H](c2ccc3c(c2)OCO3)[C@@H](O)C1 1565526568 NRPXHLRRVSQHKS-CABCVRRESA-N 323.352 2.037 30 50 DEEA CCOC(=O)c1n[nH]c2cc(B3OC(C)(C)C(C)(C)O3)ccc12 169746720 MHQAUOWKFQERAD-UHFFFAOYSA-N 316.166 2.039 30 50 DEEA in-vitro Cc1cnc(C/N=C(/O)[C@@H]2CCO[C@H]2c2ccnn2C)s1 328643851 YZSFXYWYUIHLSD-ZWNOBZJWSA-N 306.391 2.419 30 50 DEEA N#Cc1c(N)n(Cc2ccccc2)c(=O)c2cc([N+](=O)[O-])ccc12 162496 OUKQGSXPGFXTLO-UHFFFAOYSA-N 320.308 2.412 30 50 DEEA C=CCn1cc(CNCCc2cn3nc(C)sc3n2)c(C)n1 55200255 NLDYUWOIRYXLCB-UHFFFAOYSA-N 316.434 2.122 30 50 DEEA CCOc1cccc(/C(O)=N/[C@H]2CCN(c3cnn(C)c3)C2)c1 328587205 HJTCOQSIGRJGPO-AWEZNQCLSA-N 314.389 2.402 30 50 DEEA Cn1ccnc1[C@H](NC(=O)c1ccc(C#N)cc1)C1CCOCC1 286790613 JUSJWFDQBAFPJR-MRXNPFEDSA-N 324.384 2.189 30 50 DEEA CCO[C@@H]1C[C@@H](Nc2nc(C)cc(C#N)n2)C12CCOCC2 286880646 OBLRFLYLRKRNHY-ZIAGYGMSSA-N 302.378 2.043 30 50 DEEA C#CCCC1(CCC(=O)N2CC[C@H](c3nc(C)no3)C2)N=N1 952879853 BWILWXFVJMRJGV-LBPRGKRZSA-N 301.350 2.050 30 50 DEEA C#CCCC1(CCC(=O)N2CCC[C@@H]2c2noc(C)n2)N=N1 952880801 IKCLIVFRAWNUFK-GFCCVEGCSA-N 301.350 2.397 30 50 DEEA CN/C(=N/Cc1cc(C(=O)OC)ccc1F)NCc1ccco1 170593856 UHBMLTSUJWQHNO-UHFFFAOYSA-N 319.336 2.071 30 50 DEEA COc1cc(C#N)ccc1OCc1nnc([C@@H]2CCCOC2)o1 587750131 XUSXIOQCNNGXNH-GFCCVEGCSA-N 315.329 2.423 30 50 DEEA COC(=O)c1ccc(N[C@@]2(C#N)C(=O)Nc3ccccc32)cc1 313974 XGSPHUCAHJASJI-QGZVFWFLSA-N 307.309 2.256 30 50 DEEA C=C1C(=O)O[C@@H]2CC(C)=C([C@@H](C)CCCOC(C)=O)[C@@H](O)[C@H]12 85636470 QKUFZFLZBUSEHN-CZLJMHDISA-N 308.374 2.145 30 50 DEEA biogenic,in-vitro CCC#CCN1CCC(CNC(=O)c2cncc(F)c2)CC1 822523013 FSFZUKDIEQYEGX-UHFFFAOYSA-N 303.381 2.076 30 50 DEEA COc1cc2c(c(OC)c1)CCN(c1nc(C)cc(C#N)n1)C2 1875310401 ORYGSMDDPNUQBH-UHFFFAOYSA-N 310.357 2.237 30 50 DEEA CN(C)C(=O)C[C@]1(O)CCCN(c2ccc(C#N)c(Cl)c2)C1 591617675 HMZJHOROYUQJCA-MRXNPFEDSA-N 321.808 2.021 30 50 DEEA C=CCNC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1 6192505 CESGQQVUIMLKOH-UHFFFAOYSA-N 316.382 2.403 30 50 DEEA C=C(C)COc1ccc(C(=O)NCCCN2CCCC2=O)cc1 55369348 NRYWROVPUIZXHZ-UHFFFAOYSA-N 316.401 2.384 30 50 DEEA CN(C[C@H]1CCc2nccn2C1)C(=O)c1sccc1C#N 328624699 KAAHRUMSJQNACG-LLVKDONJSA-N 300.387 2.151 30 50 DEEA CC1(C)CN(c2nccc(C#N)n2)C[C@@H](COc2ccccc2)O1 296703228 FHGORCQEBDQHAR-INIZCTEOSA-N 324.384 2.411 30 50 DEEA Cc1cccc(-c2nnc(Cn3ccc(C)c(C#N)c3=O)o2)c1 163854222 YYWGGOVAWCOOFZ-UHFFFAOYSA-N 306.325 2.435 30 50 DEEA Cc1nc([C@@H]2CN(c3nnc(C)c(C)c3C#N)C[C@H]2C2CC2)n[nH]1 1775987692 UFPJQEJRVFMRJX-LSDHHAIUSA-N 323.404 2.022 30 50 DEEA N#Cc1ccc(-c2cncc([C@@H]3OCC[C@H]3C(=O)O)c2)c(CO)c1 594872140 XIBHIRPIZMRCTE-SJORKVTESA-N 324.336 2.275 30 50 DEEA CCc1nnc([C@]23CCC[C@H]2CN(c2cnccc2C#N)C3)o1 912369794 SNRXTZFKUQAHOB-GUYCJALGSA-N 309.373 2.457 30 50 DEEA C#CCCC1(CCNC(=O)CC2(CC(=O)O)CCCC2)N=N1 2325900721 HFUNQMSNDXOMRV-UHFFFAOYSA-N 305.378 2.493 30 50 DEEA CCCC(=O)C1=C(NC(C)C)CC(C)(C)[C@@H](C(=O)OC)C1=O 100319117 BUGFFCBXCOJZGR-CQSZACIVSA-N 309.406 2.396 30 50 DEEA C#CCOCCC(=O)N1CC(C)(C)[C@@H]1c1nccn1CC1CC1 952891070 VHVYEQMNEKANNT-INIZCTEOSA-N 315.417 2.243 30 50 DEEA C#CCCC1(CCC(=O)N2CCN(Cc3ccco3)CC2)N=N1 952881052 KNOUQCHNNSRHAR-UHFFFAOYSA-N 314.389 2.280 30 50 DEEA CCOC(=O)c1cn(CC(=O)c2ccc3c(c2)CCC3)nc1C#N 1875347432 ULFFZSCUKBJUSD-UHFFFAOYSA-N 323.352 2.303 30 50 DEEA Cc1nnc(SCc2nnc(C)n2C2CC2)c(C#N)c1C 170593650 RBDLXXBRXHECOR-UHFFFAOYSA-N 300.391 2.492 30 50 DEEA C=C(C)CN(C)C[C@@]1(O)CCCN(Cc2cccc(C)c2)C1=O 12055094 HSMLLRRBRCNCCC-IBGZPJMESA-N 316.445 2.356 30 50 DEEA CC1(C)CC(=O)C2=C(C1)NCN(Cc1ccc3c(c1)OCO3)C2 19329536 VMGPKFZLECKZKS-UHFFFAOYSA-N 314.385 2.421 30 50 DEEA CN(C)C(=O)c1c[nH]nc1[C@H]1CCCN(c2ccc(C#N)cc2)C1 372281142 JUHTXOBLTGORIL-AWEZNQCLSA-N 323.400 2.367 30 50 DEEA CCN1CCN(C(O)=Nc2ccsc2)C[C@H]1c1ncc[nH]1 328633053 SIMLLYBBVQOVGM-LBPRGKRZSA-N 305.407 2.396 30 50 DEEA C[C@]1(/C(O)=N/[C@H]2CN(c3ccccc3)C2=O)CCC(O)=NC1 328696354 DGKHILBCANWRQM-LRDDRELGSA-N 301.346 2.115 30 50 DEEA N#Cc1ccccc1N1CCCN(c2cccc(C(=O)O)n2)CC1 263533130 XRWFVMGLEOLXRC-UHFFFAOYSA-N 322.368 2.368 30 50 DEEA C=CC[C@H]1N(C(=O)CCCS(C)(=O)=O)CCCC1(C)C 330950490 DAEYEUZNMOMHPB-CYBMUJFWSA-N 301.452 2.405 30 50 DEEA Cc1nnc(N2CC[C@H](n3cnc4c3CCCC4)C2)c(C#N)c1C 299742093 GUWGYCFWDGAZJQ-AWEZNQCLSA-N 322.416 2.492 30 50 DEEA C#C[C@H](NC(=O)Nc1ccccc1CS(C)(=O)=O)C(C)(C)C 585119335 CPPRBPBBZJVQQG-AWEZNQCLSA-N 322.430 2.401 30 50 DEEA CN([C@@](C)(C#N)C1CC1)S(=O)(=O)c1cccc2nsnc12 194816383 VVKFDKBOPOLORK-ZDUSSCGKSA-N 322.415 2.004 30 50 DEEA CCS[C@H](C)c1noc(Cn2c(C)nc(C#N)c2C#N)n1 135485065 BGZOHXGJAXJXEZ-MRVPVSSYSA-N 302.363 2.180 30 50 DEEA C=C(C)Cc1c(C)nn(CCC(=O)N[C@H](CO)C(C)C)c1C 218253825 NOOHMWPNIJEMBW-MRXNPFEDSA-N 307.438 2.142 30 50 DEEA Cc1ccc(CC/N=C(/O)c2c[nH]nc2[C@@H]2CCOC2)cn1 328620585 HBFCTBOYHXJQHT-CYBMUJFWSA-N 300.362 2.164 30 50 DEEA Cc1noc([C@@H]2CCN(C(=O)c3ccc(F)c(C#N)c3)C2)n1 332202410 QTFYZYYIJLLPGV-LLVKDONJSA-N 300.293 2.019 30 50 DEEA C#CCCC1(CCC(=O)N[C@H](C(=O)O)C2CCCCC2)N=N1 952876185 FBNPPUDIRFSYAM-AWEZNQCLSA-N 305.378 2.492 30 50 DEEA COC(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)cc1N 170004567 MAWPCWDBKQRYPJ-UHFFFAOYSA-N 311.574 2.008 30 50 DEEA Cc1nc(CN(C)Cc2ccc(C#CC(C)(C)O)s2)no1 65409541 JFBUIRAXIIWAQY-UHFFFAOYSA-N 305.403 2.194 30 50 DEEA Cc1ccc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1 245226535 AVKFOVRIWNSBHF-QCKWQJMCSA-N 306.365 2.382 30 50 DEEA CCN1C(=O)/C(=C/c2cccs2)SC1=Nn1cnnc1 252428315 XTJRUCJALQECIZ-SREYQSSISA-N 305.388 2.095 30 50 DEEA Cc1cc(C)n(CCCN(C)Cc2cc(C#CCO)cs2)n1 823692158 FCXKXPVLXWHEFG-UHFFFAOYSA-N 317.458 2.427 30 50 DEEA CCc1nnc(NC[C@H]2CCc3nccn3C2)c(C#N)c1CC 275428752 FEGSYUGJAIUADV-GFCCVEGCSA-N 310.405 2.344 30 50 DEEA O/C(=N/C[C@@H]1C[C@H](F)CN1c1cccnn1)C1=COCCC1 328656187 ZCCWFJKDFRDTOP-STQMWFEESA-N 306.341 2.044 30 50 DEEA Cc1[nH]c(C#N)cc1C(=O)N1CCC[C@H]1c1ccc(N(C)C)nn1 591657583 FOOWCNIPAXOYCF-HNNXBMFYSA-N 324.388 2.028 30 50 DEEA N#Cc1c2n(c3c(=O)n(Cc4ccccc4)cnc13)CCCC2 210173 RPYXBCYDZWSQKJ-UHFFFAOYSA-N 304.353 2.454 30 50 DEEA CC(=O)C1=C(c2ccccc2)NC(=O)N[C@H]1c1ccc(O)c(O)c1 465244 AOCGQJYXYBCNEP-KRWDZBQOSA-N 324.336 2.452 30 50 DEEA Cc1c(CN(C)Cc2nc(-c3cccnc3)no2)cc(C#N)n1C 72132108 XDQWEIBRCIJIPY-UHFFFAOYSA-N 322.372 2.282 30 50 DEEA Cc1nsc(NC(=O)N2CC(C)(C)[C@@H]3COC[C@@H]32)c1C#N 333813576 HKFIODDQCVPBNE-MNOVXSKESA-N 306.391 2.212 30 50 DEEA N#Cc1c(F)cccc1C(=O)N1CC[C@](CO)(c2ccccc2)C1 368257958 IVLYWORIHSLYOV-IBGZPJMESA-N 324.355 2.474 30 50 DEEA C=CC(C)(C)C(=O)NC1CCN(c2cc(CC)ncn2)CC1 295384856 SQIHSOBQYBGTOL-UHFFFAOYSA-N 302.422 2.336 30 50 DEEA CC(C)(C)OC(=O)NC[C@H]1CC[C@H](COS(C)(=O)=O)CC1 255188033 IKPPNESAKYIQJR-HAQNSBGRSA-N 321.439 2.294 30 50 DEEA Cc1nn(CC(F)(F)F)cc1C(=O)N[C@H](C#N)C(C)(C)C 268643218 HWSUCVXBVHLTNF-SNVBAGLBSA-N 302.300 2.422 30 50 DEEA C[C@H]1CN(C[C@H]2CCCN2c2ncccc2C#N)C[C@@H](C)O1 195570846 SOWXSXGEIDOUSK-IJEWVQPXSA-N 300.406 2.031 30 50 DEEA CCOC(=O)CCc1cccc(B2OC(C)(C)C(C)(C)O2)c1 204047357 SGCCMWFFFWKCIM-UHFFFAOYSA-N 304.195 2.482 30 50 DEEA CCN(CC)c1ccc(/C=N/N=C2\NC(=O)[C@H](C)S2)cc1 6352912 VYFDDSLTQSKMGT-YAFRSCOQSA-N 304.419 2.474 30 50 DEEA CN(Cc1cccc(-c2nnn[nH]2)c1)C(=O)c1ccccc1C#N 220525006 BWFLQRAZOBMZMA-UHFFFAOYSA-N 318.340 2.011 30 50 DEEA Cc1ccc(S(=O)(=O)N(CC#N)c2ccccc2N)cc1 230509685 SYBNEOHEFSISSD-UHFFFAOYSA-N 301.371 2.296 30 50 DEEA C#CCN(CC=C)C(=O)[C@@H]1CCC(=O)N(CC2CCCCC2)C1 14977117 CTSBIHHFMOXCIL-QGZVFWFLSA-N 316.445 2.453 30 50 DEEA CC(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1ccc(Cl)cc1 19882033 KBTUFFYQUCWPRJ-CQSZACIVSA-N 322.792 2.186 30 50 DEEA COc1ccc(C/N=C(/O)[C@@H]2CCO[C@H]2c2ccnn2C)cn1 328619157 FPEDEGARGORWTQ-IUODEOHRSA-N 316.361 2.058 30 50 DEEA C=C(C)CN(CC)C(=O)CCc1c(C)nc2ncnn2c1C 65507167 MORFTWJMBZZTGJ-UHFFFAOYSA-N 301.394 2.098 30 50 DEEA CC1(C)OB(c2cc3c(O)ncnc3cc2Cl)OC1(C)C 170007911 GZYNVCWZDXVKOC-UHFFFAOYSA-N 306.558 2.288 30 50 DEEA Cc1c([C@H]2OCC[C@@H]2NC(O)=Nc2ccsc2)cnn1C 328640511 XIRVCYNYCWPHLR-QWHCGFSZSA-N 306.391 2.455 30 50 DEEA N#Cc1ccc(Br)nc1N1CCC[C@@H](CO)CC1 1337176903 MWBMLLBWBMCEEI-SNVBAGLBSA-N 310.195 2.315 30 50 DEEA CC[C@@]1(C)NC(=O)N(/N=C/c2cc(F)cc3cccnc23)C1=O 1776002484 QYTNDYAPIZKPAN-LEKRSAHOSA-N 314.320 2.428 30 50 DEEA CNC(=O)[C@H]1CCC[C@H]1Nc1c(C#N)cnn1-c1ccccc1 585092682 JADKOVPOZQTTJV-LSDHHAIUSA-N 309.373 2.071 30 50 DEEA CC[C@H](CC#N)NC(=O)c1nc2n(c1Br)CCC2 585089512 SMXOKJMEBRPPOJ-MRVPVSSYSA-N 311.183 2.014 30 50 DEEA C=C(C)C[C@H](C)C(=O)N1CCN(c2cncc(OC)c2)CC1 585129077 XFFAWXWWBQFJKC-AWEZNQCLSA-N 303.406 2.341 30 50 DEEA N/C(=N\OC(=O)c1cccc(Br)c1)c1ccncc1 18251064 DCZAEIKEIGLLBE-UHFFFAOYSA-N 320.146 2.321 30 50 DEEA CO[C@H]1C[C@@H](CO)N(c2ccc(C(F)(F)F)cc2C#N)C1 314139305 GAVDPGBWLBRPLD-RYUDHWBXSA-N 300.280 2.163 30 50 DEEA CCCCNC(=O)c1ccc(CNc2nnccc2C#N)cc1 1262670151 WQEZGZDACBIZOR-UHFFFAOYSA-N 309.373 2.490 30 50 DEEA C#CCCC1(CCNC(=O)c2cn3cc(C)nc3s2)N=N1 2325890889 AFLWGUMHDUFHCA-UHFFFAOYSA-N 301.375 2.400 30 50 DEEA O/C(=N/Cc1ncnn1-c1ccccc1)[C@@H](O)Cc1ccccc1 328594669 HSQJJYBAKDHIAN-INIZCTEOSA-N 322.368 2.327 30 50 DEEA CCN1CCN(C(O)=Nc2cccc(C)n2)C[C@@H]1c1ncc[nH]1 328621514 HTVMCVFXGHLVNP-CYBMUJFWSA-N 314.393 2.037 30 50 DEEA CN1C[C@H](/N=C(/O)COc2ccsc2Cl)CCC1=O 328878132 KVQBLZLMPXBNES-MRVPVSSYSA-N 302.783 2.358 30 50 DEEA N#Cc1cccc(C#N)c1N1CCC(OC[C@H]2CCOC2)CC1 365531433 DWSJYXOFPAFAAI-AWEZNQCLSA-N 311.385 2.452 30 50 DEEA CC[C@@]12OC(=N)[C@@](C#N)([C@H]1C)C(C#N)(C#N)[C@H](c1ccncc1)O2 239415411 UJWZFMUVSLNJLA-VGOVLVCLSA-N 321.340 2.446 30 50 DEEA C=CCNC(=O)/N=c1\sc([N+](=O)[O-])cn1Cc1ccccc1 71767341 AFLMQLCGKMHCCO-PEZBUJJGSA-N 318.358 2.302 30 50 DEEA CC(C)(C)c1ncc(/C=C/C(=O)[C@@H](C#N)C(=O)NC2CC2)s1 170645587 HHHUTGIFGHRYDS-NNNHXZLVSA-N 317.414 2.441 30 50 DEEA Cc1ccc(S(=O)(=O)N(C)/N=C/c2ccccc2O)cc1 274455 VZTQIGLWDDEWNG-LFIBNONCSA-N 304.371 2.355 30 50 DEEA COC(=O)C1(c2ccc(B3OC(C)(C)C(C)(C)O3)c(F)c2)CC1 223664790 JBNPXHSSSBBZKR-UHFFFAOYSA-N 320.169 2.330 30 50 DEEA Cc1cnc(CC/N=C(/O)c2cn(C)nc2[C@@H]2CCOC2)s1 328628144 NJSSSJMAWMQZLP-LLVKDONJSA-N 320.418 2.236 30 50 DEEA N#Cc1c(N2CC[C@](O)(c3ccc(F)cc3)C2)nc2ccccn12 361018954 QGFFLRKTVQNXPH-GOSISDBHSA-N 322.343 2.443 30 50 DEEA Cc1cc(N2CCN(C)CC2)ccc1B1OC(C)(C)C(C)(C)O1 212160203 JOJIBEBBCPVXAO-UHFFFAOYSA-N 316.254 2.046 30 50 DEEA CC(C)(C)OC(=O)N1CCC(NC(=O)C2(C#N)CCC2)CC1 491451198 AOCLPQRPIUCADD-UHFFFAOYSA-N 307.394 2.196 30 50 DEEA C=CCNC(=O)c1nnn2c1CO[C@H](c1ccc(Cl)cc1)C2 263616542 JIZSRRLZMGLGBO-ZDUSSCGKSA-N 318.764 2.119 30 50 DEEA CCCCCOCC(=O)Nc1n[nH]c(Br)c1C#N 888099690 KKMVLNVWJKLJIU-UHFFFAOYSA-N 315.171 2.189 30 50 DEEA CCCCCCCCOCCOCCOCCOCCO 14881140 FEOZZFHAVXYAMB-UHFFFAOYSA-N 306.443 2.406 30 50 DEEA in-vivo C=CCN1CCN(C(=O)[C@@H](CC)Oc2ccc(F)cc2)CC1 20572955 OOPNSHVLRFAJEH-MRXNPFEDSA-N 306.381 2.313 30 50 DEEA Oc1ccc(/C=N/N=C(/N=c2/cccc[nH]2)c2ccccn2)cc1 32666322 DFEPQSKXVHJIAJ-FYJGNVAPSA-N 317.352 2.497 30 50 DEEA CC[C@H](C)N(CC#Cc1ccccc1)C(=O)c1c[nH]c(=O)cn1 65394925 IBIKDKLYBBKJJK-AWEZNQCLSA-N 309.369 2.062 30 50 DEEA CCN1CCN(C(O)=Nc2cnccc2C)C[C@@H]1c1ncc[nH]1 328644354 ZDRYAGOZFBORET-CQSZACIVSA-N 314.393 2.037 30 50 DEEA C=C(C)[C@H]1OCC[C@H]1C(=O)N[C@@H]1CCO[C@@]2(CCSC2)C1 253421406 VNODTRHLNMZULQ-KQTLUZQSSA-N 311.447 2.139 30 50 DEEA CCN(CCC#N)C(=O)CN1CCC[C@@H]1[C@@H]1CCCC[C@]1(C)O 336927776 YKCFXXUTNDSNHK-JZXOWHBKSA-N 321.465 2.154 30 50 DEEA CSCCN1CCN(C(=O)Nc2ccc(C)c(C#N)c2)CC1 96149910 LMSHPMSFWOJXHC-UHFFFAOYSA-N 318.446 2.379 30 50 DEEA CCC(CC)c1cn(C[C@@H]2CCCN(C(=O)/C=N/OC)C2)nn1 1875323725 QJOLVWNSJOBFFI-LFMVTYOGSA-N 321.425 2.053 30 50 DEEA Cc1nnc(N2C[C@@H](F)C[C@H]2C/N=C(/O)CCc2ccoc2)o1 328621752 ASUPPESUKNBGNS-STQMWFEESA-N 322.340 2.477 30 50 DEEA CC(C)Cc1nnc(NC(=O)CN(C)[C@H]2CC[C@H](C#N)C2)s1 330466427 WTVXQJZSMJLJHR-RYUDHWBXSA-N 321.450 2.299 30 50 DEEA C#CCCC1(CCC(=O)N2CCC[C@H](CC(=O)O)CC2)N=N1 952876388 OTODAZBARFFVCJ-ZDUSSCGKSA-N 305.378 2.446 30 50 DEEA C#CCCC1(CCC(=O)N2CCC[C@@H]3CN(C)CC[C@@H]32)N=N1 952879694 ABJPAUZTSRKYTA-CABCVRRESA-N 302.422 2.285 30 50 DEEA CCn1cc([C@@H]2OCC[C@H]2CN=c2cc(C)[nH]cc2C#N)cn1 886079519 DOZMMGYNSNXHLL-SUMWQHHRSA-N 311.389 2.090 30 50 DEEA O=C(O)c1ccc(/C=N/n2c(S)nnc2-c2ccco2)cc1 549751 SLBSDFMMESYBCJ-OVCLIPMQSA-N 314.326 2.407 30 50 DEEA Cc1nn(C(=O)OC(C)(C)C)cc1B1OC(C)(C)C(C)(C)O1 169935543 CQZGWEHXOJJYPA-UHFFFAOYSA-N 308.187 2.274 30 50 DEEA C=C(Br)CN1CCN(C(=O)OC(C)(C)C)CC1 66322869 IPZJSVZQADPZDK-UHFFFAOYSA-N 305.216 2.448 30 50 DEEA in-vitro CN(C)c1ccc(N[C@@H]2CCCN(/C(O)=N/C3CC3)CC2)cn1 328644091 RRBFXJWRGOBPTP-CYBMUJFWSA-N 317.437 2.490 30 50 DEEA C=C(C)C(C)(C)C(=O)NC[C@H]1CS(=O)(=O)c2ccccc21 424856087 VFOZYAABYLJUQU-LBPRGKRZSA-N 307.415 2.276 30 50 DEEA COCCCCN1CCN(c2nc(C)c(C)cc2C#N)CC1 670437745 XGDNTQHTDMOGGB-UHFFFAOYSA-N 302.422 2.119 30 50 DEEA Cn1cc(C[N@]2C[C@@H]2COc2cc(Cl)ccc2C#N)cn1 1875379882 YWRLGORDFGBBQT-JLTOFOAXSA-N 302.765 2.208 30 50 DEEA C=CCn1cc(CN[C@@H](CC(C)C)c2ncnn2C)c(C)n1 55108561 PRUGQOUHPGXUNW-HNNXBMFYSA-N 302.426 2.383 30 50 DEEA Cc1nc(C(=O)N2[C@H](C(=O)O)C[C@H]3CCCC[C@H]32)ccc1C#N 262437556 GMBULFFHTLCWQR-DFBGVHRSSA-N 313.357 2.120 30 50 DEEA Cc1c(C#N)cccc1NC(=O)N1CCNC(=O)[C@@H]1CC(C)C 188490760 MBHPGHWBAPHWGO-HNNXBMFYSA-N 314.389 2.245 30 50 DEEA CC(C)OC(=O)CCCC/C(=N\NC(=N)N)c1ccccc1 25662956 PYHOSGXTZQNOID-XMHGGMMESA-N 304.394 2.386 30 50 DEEA Cc1nsc(NC(=O)[C@@H]2CCCc3nn(C)cc32)c1C#N 333907988 VWXODYZJSBTGRY-SECBINFHSA-N 301.375 2.115 30 50 DEEA CCn1cc(Cn2ccnc2-c2cc(C#CCO)cs2)cn1 71524784 GOOLMCRAFMCLBH-UHFFFAOYSA-N 312.398 2.220 30 50 DEEA CN(C)[C@@H]1CCN(C(=O)c2cccc(-c3ncccc3C#N)c2)C1 426506671 MIYMDGDEFXLHDV-QGZVFWFLSA-N 320.396 2.396 30 50 DEEA N#Cc1ccc(Br)nc1N1CCC[C@H](CO)CC1 1337176901 MWBMLLBWBMCEEI-JTQLQIEISA-N 310.195 2.315 30 50 DEEA COC(=O)C1CCN(Cc2ccc(C#Cc3cn[nH]c3)cc2)CC1 1775985167 NLZFDWPJDJBGPY-UHFFFAOYSA-N 323.396 2.195 30 50 DEEA CN(C)CC(=O)Nc1ccc(C(=O)/C=C\c2ccccn2)cc1 4531803 CAUGNTZMIDCWNY-KHPPLWFESA-N 309.369 2.478 30 50 DEEA Cn1cncc1[C@@H]1C[C@H](N/C(O)=N/C[C@@H]2CCCS2)CCO1 328615321 ATIBRNDNAYJPNB-DYEKYZERSA-N 324.450 2.039 30 50 DEEA CCC1(CC)[C@H](NC(=O)[C@]2(C#N)[C@H](C#N)C2(C)C)C[C@H]1OC 888099456 KOHJHMKBIXRMCC-ZFRZLUBXSA-N 303.406 2.386 30 50 DEEA CCC(=C1C(=O)CC(C)(C)[C@H](C(=O)OC)C1=O)N1CCCC1 2049286385 DIXAWOKKVCXKMB-AWEZNQCLSA-N 307.390 2.104 30 50 DEEA C#CCCC1(CCC(=O)NCCc2ncc(F)cc2F)N=N1 2325886315 JNENXFGLSLWSPY-UHFFFAOYSA-N 306.316 2.374 30 50 DEEA C#CCCC1(CCNC(=O)[C@@H]2CCC[C@H](C(=O)O)CC2)N=N1 2325900756 IGTQSTVJKKJISG-OLZOCXBDSA-N 305.378 2.349 30 50 DEEA C#CCCC1(CCNC(=O)C2(C(=O)O)CC3(CCC3)C2)N=N1 2325900961 PACUSSIESXYBJQ-UHFFFAOYSA-N 303.362 2.103 30 50 DEEA C=CCNC(=O)[C@H]1CC=CC[C@@H]1C(=O)NCCc1ccccc1 2894558 WZLISVKYLHLYFT-IRXDYDNUSA-N 312.413 2.230 30 50 DEEA N#Cc1ccc(NC(=O)N2[C@H](C(N)=O)C[C@H]3CCCC[C@@H]32)cc1 229317747 BRGRXDFHVPHJAP-SNPRPXQTSA-N 312.373 2.209 30 50 DEEA O/C(CCc1ccoc1)=N/[C@H]1CCCN(c2nccnc2O)C1 328637530 ORIWHEWCNWWTLO-ZDUSSCGKSA-N 316.361 2.333 30 50 DEEA C=CCO[C@H]1CCN(C(=O)c2ccc3c(c2)C(C)(C)C(=O)N3)C1 1337715574 FSNANXVVGVAMED-ZDUSSCGKSA-N 314.385 2.333 30 50 DEEA CN(c1cccc(C#N)c1)[C@H]1CCN(C(=O)c2cccn2C)C1 585130326 MZIXXNUNILJPLV-INIZCTEOSA-N 308.385 2.248 30 50 DEEA CNc1sc(C(=O)c2ccc(OC)c(OC)c2)c(N)c1C#N 4722379 OQAJSQARKORLCD-UHFFFAOYSA-N 317.370 2.492 30 50 DEEA C=CCN1CCN(C(=O)[C@@H](C)Oc2ccc(F)cc2F)CC1 20311769 JKXNEDCMODKRFR-GFCCVEGCSA-N 310.344 2.062 30 50 DEEA Cc1nccc(N/C(O)=N/C2CCN(C(=O)CC(C)C)CC2)n1 330130070 OTJRRIBOXISOFE-UHFFFAOYSA-N 319.409 2.148 30 50 DEEA CN1CCC[C@@H](CNCc2ccc(C#N)cc2)[C@@H]1c1ccnn1C 284708892 ZIPNPBITBNLXMN-PKOBYXMFSA-N 323.444 2.464 30 50 DEEA Cc1c(Cl)cnc(N2CCC[C@@H]2[C@H]2COCC[C@@H]2O)c1C#N 408172639 YWEZPADTZOIVAC-YUELXQCFSA-N 321.808 2.281 30 50 DEEA CC(C)(C#N)c1ncc(CN2CCCC(C)(C)[C@H]2C(N)=O)s1 2325797877 ZYPPMBLSAIISCA-GFCCVEGCSA-N 320.462 2.420 30 50 DEEA Cc1cc(N2C[C@H](O)[C@H](Cc3ccncc3)C2)nc(C)c1C#N 2356142449 SMAZAELDEBZNSF-WBVHZDCISA-N 308.385 2.005 30 50 DEEA Cn1ncc2c(N3CCC[C@H](C#N)C3)nc(-c3cccnc3)nc21 72150398 JFVFKKWZHCWXEN-GFCCVEGCSA-N 319.372 2.165 30 50 DEEA C=CCc1cc(CNC(=O)[C@@H]2CCCCN2)cc(OC)c1OC 157037521 OONGAXOGJKRBPS-HNNXBMFYSA-N 318.417 2.191 30 50 DEEA C#CCN(CC=C)C(=O)[C@H]1CCC(=O)N(CC2CCCCC2)C1 14977120 CTSBIHHFMOXCIL-KRWDZBQOSA-N 316.445 2.453 30 50 DEEA Cc1nc(NCc2cc(O[C@H]3CCNC3)ccn2)ccc1C#N 818628287 JGJFAGSYRXWFIZ-INIZCTEOSA-N 309.373 2.010 30 50 DEEA C#CCCC1(CCNC(=O)[C@@H]2C[C@@H](C)c3nc(C)cn3C2)N=N1 2325891985 SRUZCXOIHKUYTA-TZMCWYRMSA-N 313.405 2.397 30 50 DEEA C[N+](C)(CC(=O)Nc1ccccc1)CC(=O)Nc1ccccc1 2040034 MPOXTHSNJVUPKR-UHFFFAOYSA-O 312.393 2.340 30 50 DEEA investigational CC(C)NC(=O)NC[C@H]1CCCN(Cc2ccccc2C#N)C1 67956229 ADCZGDFUKILONO-OAHLLOKOSA-N 314.433 2.478 30 50 DEEA CC/N=C(\NCc1sccc1C)NC[C@H]1CCCN(C)C1 86932767 BYBCSICNVYKHRV-CQSZACIVSA-N 308.495 2.453 30 50 DEEA N#Cc1cccc(N[C@H]2CC(=O)N(CCc3ccc(F)cc3)C2)n1 72144454 UXOOTYLKWMIUDU-INIZCTEOSA-N 324.359 2.348 30 50 DEEA C[C@]1(O)CCCC[C@@H]1[C@H]1CCCN1C(=O)c1cc(C#N)c[nH]1 284587175 PYDOKEFGVAWYDM-UNEWFSDZSA-N 301.390 2.432 30 50 DEEA N#Cc1c[nH]c(C(=O)NC[C@H]2CCN(CCc3ccccc3)C2)c1 175566412 OBVCRGWHDOOABP-MRXNPFEDSA-N 322.412 2.181 30 50 DEEA N#Cc1c[nH]c(C(=O)N2CCC([C@H](O)Cc3ccccc3)CC2)c1 299780842 CFCWTGSDWXLPTA-GOSISDBHSA-N 323.396 2.342 30 50 DEEA C[C@@H]1O[C@H](C)Cc2c(C(=O)NCc3cccc(C#N)c3)nn(C)c21 1875301236 GSFHGROVIQCLOY-NEPJUHHUSA-N 324.384 2.244 30 50 DEEA COc1ccc2c(c1)CN(CC(=O)N[C@](C)(C#N)C(C)C)CC2 170593146 WSRADXDHPIGMOZ-GOSISDBHSA-N 315.417 2.108 30 50 DEEA O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(F)cc1)[C@H]1C=C[C@H]2C12CC2 105209723 ZBIPNWULXOSQEB-OEARENNWSA-N 310.328 2.357 30 50 DEEA CCCNC1=C(C(=O)CCC)C(=O)[C@H](C(=O)OC)C(C)(C)C1 100319421 PVTGMJVXKGTMCY-CQSZACIVSA-N 309.406 2.398 30 50 DEEA CN(C[C@@H]1CCc2nccn2C1)C(=O)c1sccc1C#N 328624700 KAAHRUMSJQNACG-NSHDSACASA-N 300.387 2.151 30 50 DEEA Cc1cc2ncc(/C(O)=N/Cc3nnc(C4CC4)o3)c(C)n2n1 329394114 VBDLXGOXLIQBMY-UHFFFAOYSA-N 312.333 2.111 30 50 DEEA OCC[C@H](/N=C(/O)c1cc(F)c(O)c(F)c1)C1CCOCC1 331234890 KUOCAHVOAIFQFZ-ZDUSSCGKSA-N 315.316 2.153 30 50 DEEA Cc1cc(C#N)nc(NC[C@H]2CCCN(c3ccccc3)C2)n1 367811620 DRBOLUYDZUISBD-OAHLLOKOSA-N 307.401 2.985 30 50 DEEA COC[C@H]1CN(CCOc2ccccc2C#N)CC(C)(C)O1 284435964 BEXGQVWUFRRHFW-OAHLLOKOSA-N 304.390 2.063 30 50 DEEA CNc1ccccc1C(=O)N1CC[C@@H](Oc2ccc(C#N)cn2)C1 298480039 RQKASNBBIRIDAH-CQSZACIVSA-N 322.368 2.288 30 50 DEEA N#Cc1sc2cc(C(F)(F)F)ccc2c1S(N)(=O)=O 725344361 POKPFEVDVNHZCJ-UHFFFAOYSA-N 306.290 2.439 30 50 DEEA CC1(C)CC[C@@H]1NC(=O)C1CCN(c2ccc(C#N)cn2)CC1 1875257275 QHMAULWMCPHNOM-HNNXBMFYSA-N 312.417 2.474 30 50 DEEA C#CCCC1(CCC(=O)N[C@@H]2CCN3CCCC[C@H]3C2)N=N1 2325895336 ZAWPDMOHSMPWQO-CABCVRRESA-N 302.422 2.475 30 50 DEEA C#CCN(Cc1ccco1)C(=O)c1ccccc1N1CCOCC1 65406417 YBSVCQULVIIWNH-UHFFFAOYSA-N 324.380 2.392 30 50 DEEA CC(C)c1nnc(S)n1CC/N=C(/O)[C@](C)(O)C1CCC1 328596303 FDUAOABLUSXIRS-CQSZACIVSA-N 312.439 2.198 30 50 DEEA Cc1ccc([C@H](O)C/N=C(/O)[C@@H]2CCO[C@H]2c2ccnn2C)o1 328631809 RJAZPSGWRRGIEH-UXIGCNINSA-N 319.361 2.089 30 50 DEEA CCN(C[C@@H]1CCCO1)C(O)=Nc1cn(C)nc1C(F)(F)F 331312459 APDKLVBVDGKACV-VIFPVBQESA-N 320.315 2.485 30 50 DEEA C[C@H](Oc1cccc(Br)c1)C(=O)N(CC#N)CC#N 173372912 JIMBINPLCZBOSU-JTQLQIEISA-N 322.162 2.092 30 50 DEEA CC(C)OC[C@H]1CN(C(=O)/C=C/c2ccccc2C#N)CCO1 372179217 NMNGGHJHMWCZNE-IWAYRVGRSA-N 314.385 2.224 30 50 DEEA CN1CCC[C@@H](CNCc2cccc(C#N)c2)[C@@H]1c1ccnn1C 284493116 JXJRKFAUBWUJJU-PKOBYXMFSA-N 323.444 2.464 30 50 DEEA C=CCN(C)c1nnc([C@H]2CCCO2)n1C[C@H]1CCCCO1 296138298 XORZAUXXOXTAQT-ZIAGYGMSSA-N 306.410 2.321 30 50 DEEA C=CCN1CCC[C@H]1C(=O)NCCCCN1CCCCCC1 820478090 XHGJEGMNFRHXOP-KRWDZBQOSA-N 307.482 2.409 30 50 DEEA O=C(NC1CCN(c2cccc(C(F)(F)F)c2)CC1)[C@@H]1CO1 1875372820 NEGXBUACZDYKKK-ZDUSSCGKSA-N 314.307 2.189 30 50 DEEA Cc1oc(C#N)cc1C(=O)NS(=O)(=O)CC1CCCCC1 408489514 TVETVNLJUZDJQI-UHFFFAOYSA-N 310.375 2.100 30 50 DEEA N#CC1(CNC(=O)N[C@H]2CCN(c3ccccc3F)C2)CCC1 419517058 WBKWAJVRWTWNJW-ZDUSSCGKSA-N 316.380 2.397 30 50 DEEA C[C@H]1CCC2(CCC2)CN1Cc1cc(O)n2ncc(C#N)c2n1 2325806137 XWPRDJMNRVSSJP-LBPRGKRZSA-N 311.389 2.461 30 50 DEEA CON(C)C(=O)C1CCN(c2ccc(Cl)cc2C#N)CC1 292457355 XMQUTHWNNMRKGT-UHFFFAOYSA-N 307.781 2.448 30 50 DEEA CN(CCN1CCCCCC1)Cc1cc(C#CCO)cs1 828644573 FYNSNGOEQIPCGH-UHFFFAOYSA-N 306.475 2.400 30 50 DEEA N/C(Cc1ccc([N+](=O)[O-])cc1)=N\OC(=O)c1cccs1 4170121 XJHSLLQDPRYNMY-UHFFFAOYSA-N 305.315 2.328 30 50 DEEA CN(C)C(=O)c1c[nH]nc1[C@@H]1CCCN(c2ccc(C#N)cc2)C1 372281143 JUHTXOBLTGORIL-CQSZACIVSA-N 323.400 2.367 30 50 DEEA C#CCCC1(CCN2C(=O)N[C@](C)(c3ccccc3)C2=O)N=N1 2325891630 RRRLTJXMKXFCII-MRXNPFEDSA-N 310.357 2.419 30 50 DEEA CC#CC(=O)N1CCC[C@](CO)(Cc2ccc(F)cc2F)C1 11873155 PKKIOBZSLFNPGI-KRWDZBQOSA-N 307.340 2.132 30 50 DEEA Cc1ccc(S(=O)(=O)OCCNC(=O)OC(C)(C)C)cc1 34466158 OWNIGLWHXOENAA-UHFFFAOYSA-N 315.391 2.225 30 50 DEEA CC(O)=Nc1ccn([C@@H]2CCN(c3nc(C)cnc3C)C2)n1 328614619 WJLNKDATCKQJGN-CYBMUJFWSA-N 300.366 2.349 30 50 DEEA COC[C@H]1CN(C(=O)c2c(F)cc(C#N)cc2F)CC(C)(C)O1 285653555 XVEQYFHFTVXSBI-LLVKDONJSA-N 324.327 2.102 30 50 DEEA C[C@@H]1CCO[C@@H]1C(=O)N1CCC(Oc2ccc(C#N)cc2)CC1 294623434 PHLYXKYBEGEIJE-DYVFJYSZSA-N 314.385 2.353 30 50 DEEA CC(C)C(=O)N1CCC[C@H](NC(=O)c2cc(F)cc(C#N)c2)C1 826768229 CDPPHYIANGKNKG-HNNXBMFYSA-N 317.364 2.074 30 50 DEEA C=CCNC(=O)[C@H]1CC=CC[C@H]1C(=O)NCCc1ccccc1 2894556 WZLISVKYLHLYFT-DLBZAZTESA-N 312.413 2.230 30 50 DEEA C=CCn1nnc(NC(=O)COc2cc(C)c(Cl)c(C)c2)n1 10148990 LYDSPKBEWLBBMW-UHFFFAOYSA-N 321.768 2.147 30 50 DEEA CC(C)(O)C#Cc1ccc(C(=O)Nc2cnc3n2CCCC3)o1 67884857 MGFGGFHGZSXNJG-UHFFFAOYSA-N 313.357 2.187 30 50 DEEA N#C[C@H](NC(=O)c1cncnc1)c1cccc(C(F)(F)F)c1 354732908 BJPHOVAYFOYTTD-LBPRGKRZSA-N 306.247 2.490 30 50 DEEA CN([C@H](CC(C)(C)C)C(=O)O)S(=O)(=O)c1ccccc1C#N 281984369 VGOFHBCGDXHWJN-GFCCVEGCSA-N 324.402 2.068 30 50 DEEA COCCN(Cc1cccc(OC)c1)C(=O)c1cc(C#N)c[nH]1 216399908 XMWSKHDPQVNBLF-UHFFFAOYSA-N 313.357 2.184 30 50 DEEA C=CCn1c(CNC)nnc1SC[C@@H](O)c1ccccc1 426691141 GACCOVSYUUJWNP-CYBMUJFWSA-N 304.419 2.009 30 50 DEEA C=C[C@H](C)[C@H]1NC(=O)N(c2ccc3c(c2)OC(F)(F)O3)C1=O 1875265237 ACZZNQIMHZYMCM-WRWORJQWSA-N 310.256 2.255 30 50 DEEA CO[C@@H]1C[C@@H](COc2cccnc2)N(C(=O)CC(C)(C)C#N)C1 886063001 DDYUESWZFLBISA-DZGCQCFKSA-N 317.389 2.016 30 50 DEEA C=CCNC(=O)[C@@H]1CCC(=O)N(Cc2ccc(Cl)cc2)C1 12575556 CBBCMTUSTDQBDH-CYBMUJFWSA-N 306.793 2.381 30 50 DEEA CN(C)Cc1ccc(C(=O)N(C)Cc2ccc(C#N)cc2)cn1 239653808 BLLCJYYWOSGFFL-UHFFFAOYSA-N 308.385 2.287 30 50 DEEA COCCOCO[C@H]1CC[C@@]2(C)C(=O)[C@H]3O[C@@H]3C[C@@H]2C1(C)C 101141834 CHWXBLICQNKGGO-NLIDSEJHSA-N 312.406 2.175 30 50 DEEA N#Cc1ccc(Br)c(CN2C[C@@H](F)C[C@H]2CO)c1 346378720 UIBDWUOFBQQPIV-RYUDHWBXSA-N 313.170 2.225 30 50 DEEA CC1(C)CN(CC(=O)NC2(C#N)CCCCC2)[C@@H]2CCC[C@H]2O1 375623019 DQDUMZQZJDVENV-HUUCEWRRSA-N 319.449 2.361 30 50 DEEA COc1cccc(C(=O)CN2C=C/C(=C3\C=CC=[S+]3)N=C2)c1 328579832 BGDGDKKJIPSFKM-ICFOKQHNSA-N 311.386 2.402 30 50 DEEA CNc1cc([C@H]2C[C@H](Nc3ccc(C#N)cn3)C2)nc(COC)n1 252571026 XOTGRBZTCPJYDT-JOCQHMNTSA-N 324.388 2.289 30 50 DEEA C[C@@H](NC(=O)C1(C#N)CCOCC1)c1cnn(-c2ccccc2)c1 299773782 DSODREDVQJUFKI-CQSZACIVSA-N 324.384 2.370 30 50 DEEA C=CCN(Cc1ccccc1OC)S(=O)(=O)N1CCCC1 952961101 KGZSMTOWEDNRBL-UHFFFAOYSA-N 310.419 2.024 30 50 DEEA CC(C)(C)OC(=O)N1C[C@@H]2CC[C@@H](NC(=O)CC#N)C[C@H]2C1 497277678 BFUAJKUEUGLULL-RWMBFGLXSA-N 307.394 2.052 30 50 DEEA COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c(C)cc1OC 202222767 HOGKWPLWXKLNFE-UHFFFAOYSA-N 306.167 2.089 30 50 DEEA C#CCCC1(CCNC(=O)c2cccc3ncnc(O)c23)N=N1 2325891729 YNANUTXVZMZGDU-UHFFFAOYSA-N 309.329 2.031 30 50 DEEA CN(CC#CC[C@@](O)(c1ccccc1)C1CCCC1)CCO 6546316 FMTVDAVEMJPYGR-LJQANCHMSA-N 301.430 2.382 30 50 DEEA N#Cc1ccnc(C(=O)N2C[C@H](O)C[C@H]2c2ccc(F)cc2)c1 348254901 GFXWSIUTJJNUEU-ZBFHGGJFSA-N 311.316 2.040 30 50 DEEA CO[C@@H]1CN([C@@H](C)C(=O)NC2(C#N)CCCCC2)CC[C@H]1C 252039949 ZHXQHWRHHVLJIY-QLFBSQMISA-N 307.438 2.074 30 50 DEEA C=CCn1cc(-c2cn([C@H](C)Cc3cnccn3)nn2)c(C)n1 91487158 PEIZELXJUCVZRO-GFCCVEGCSA-N 309.377 2.230 30 50 DEEA C=C(C)C[C@@H](NC(C)=O)C(=O)Nc1ccc(CCN(C)C)cc1 585102508 VHMDNJALCAAZDJ-QGZVFWFLSA-N 317.433 2.200 30 50 DEEA CCOc1cc(N2CC[C@@H](n3ccc(N=C(C)O)n3)C2)ncn1 328608879 BNZPIBMQHDKPJQ-GFCCVEGCSA-N 316.365 2.131 30 50 DEEA C#CCCC1(CCNC(=O)[C@H]2Cc3cccc(OC)c3O2)N=N1 2325893551 DMRGTRXLMASUQG-CQSZACIVSA-N 313.357 2.081 30 50 DEEA Cc1cc(N=C(O)c2coc(C3CCOCC3)n2)cn(C)c1=O 328811265 OOKAZKNCLNQICC-UHFFFAOYSA-N 317.345 2.212 30 50 DEEA CO[C@@H]1CN(C(=O)[C@@H](C#N)Cc2ccc(C#N)cc2)CC[C@H]1C 281201216 MDNWXWGVFGMVGR-KBRIMQKVSA-N 311.385 2.124 30 50 DEEA N#Cc1ccc(C(=O)N[C@H]2CCCN(C3CCCCC3)C2)cn1 115377953 POMFOMASTRKRJB-INIZCTEOSA-N 312.417 2.480 30 50 DEEA Cc1noc(C)c1C[C@H](C)/N=C(/O)Nc1ncn(C(C)(C)C)n1 329694407 BEYIMZOUHOSZDX-VIFPVBQESA-N 320.397 2.595 30 50 DEEA CC(C)c1ccc(C#N)c(NCCN2CCC(CO)CC2)n1 534669034 DQAXDSFGKVVZCI-UHFFFAOYSA-N 302.422 2.193 30 50 DEEA C=CCN1CC[C@H](CNC(=O)N(C)Cc2ccc(CC)cn2)C1 584886362 IRQGJJDSIJUZTE-MRXNPFEDSA-N 316.449 2.293 30 50 DEEA N#CCCCC(=O)NCc1ccc(-n2cc(C3CC3)nn2)cc1 1875323686 PLASRCCQCRWKJV-UHFFFAOYSA-N 309.373 2.455 30 50 DEEA CC1(C)OB(c2cnc(F)c(Br)c2)OC1(C)C 169988684 XYJLDTKCQIPVJT-UHFFFAOYSA-N 301.952 2.282 30 50 DEEA N#Cc1cccc(N2CCN3[C@@H](c4ccccc4)COC[C@H]3C2)n1 1857731558 KASMZSMXSZEIEA-QZTJIDSGSA-N 320.396 2.215 30 50 DEEA C#CCCC1(CCC(=O)N2CC(C)(C)C[C@@H]2CC(=O)O)N=N1 2325900779 IVPSBFGNRPLZES-LBPRGKRZSA-N 305.378 2.444 30 50 DEEA C=CCc1ccc(OCCOCCn2cncn2)c(OC)c1 2845332 QAAAKUXCBRXOFC-UHFFFAOYSA-N 303.362 2.111 30 50 DEEA CC(=O)N(C)C1=C(N2CCCCC2)C(=O)c2ccccc2C1=O 4772765 FYIHPOWCBOTWCT-UHFFFAOYSA-N 312.369 2.241 30 50 DEEA CN(C)c1ncccc1O[C@@H]1CCN(/C(O)=N/C2CC=CC2)C1 328629712 PCDVSKCDWYQLHB-CQSZACIVSA-N 316.405 2.233 30 50 DEEA CC[C@@H](C#N)NS(=O)(=O)c1ccc(C)cc1Br 160826823 IPSOYKOUBOQWNP-VIFPVBQESA-N 317.208 2.338 30 50 DEEA N#Cc1c[nH]c(C(=O)NCC2CCN(C3CCCC3)CC2)c1 670444891 CDVYQTQICXXWST-UHFFFAOYSA-N 300.406 2.271 30 50 DEEA CCn1cc([C@H]2OCC[C@@H]2NC(=O)c2cccc(C#N)c2)cn1 275339135 KYPRZJZWEDEAAE-JKSUJKDBSA-N 310.357 2.035 30 50 DEEA CSCC[C@@H](C)NS(=O)(=O)c1cccc(C#N)c1F 1616034634 QSWMZAGDEACGCB-SECBINFHSA-N 302.396 2.117 30 50 DEEA COc1ccccc1C/C(N)=N/OC(=O)c1ccccc1OC 18276876 KDTXUDXDDYCXKN-UHFFFAOYSA-N 314.341 2.376 30 50 DEEA biogenic C=CCOC[C@H](O)CN1CCN(c2cc(Cl)ccc2C)CC1 20725120 BLBFWBVJNXFJPT-MRXNPFEDSA-N 324.852 2.334 30 50 DEEA C#C[C@@H]1CCCN1C(=O)C(=O)N1CCC[C@@H]1c1cccc(F)c1 2325765603 DJIODZKLCPHSIA-HZPDHXFCSA-N 314.360 2.113 30 50 DEEA C#Cc1cccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1 453824 VITFOHQHEIFYAC-UHFFFAOYSA-N 302.311 2.377 30 50 DEEA CC(C)(C(=O)O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1F 170005142 QNKHTEDXTLGODO-UHFFFAOYSA-N 308.158 2.487 30 50 DEEA C=CCn1cc([C@H]2CC(=O)Nc3[nH]nc(-c4cccnc4)c32)cn1 65381216 WZRFPWAIVFXWFC-CYBMUJFWSA-N 320.356 2.328 30 50 DEEA CO[C@]1(C)C[C@H](/N=C(/O)N2CC[C@@H](c3nccn3C)C2)C1(C)C 328880695 VZFKUMLJDWBEDU-IIYDPXPESA-N 320.437 2.327 30 50 DEEA Cc1c(Cl)cnc(N[C@@H]2CCN(c3cnn(C)c3)C2)c1C#N 378651128 NRJGUJMEVRLYNG-LLVKDONJSA-N 316.796 2.339 30 50 DEEA C=CC[C@]1(CO)CCCN(C(=O)Cn2nc(C)c(CC)c2C)C1 92097657 DCRPUHZMSHJSSS-SFHVURJKSA-N 319.449 2.240 30 50 DEEA O=C([C@H]1CO1)N(Cc1nc(-c2ccsc2)no1)C1CCCC1 1875372985 RBBFDUFTYUCFQV-GFCCVEGCSA-N 319.386 2.468 30 50 DEEA CC1(C)OB(c2ccc(NC(=O)NC3CC3)cc2)OC1(C)C 169745894 TUHNHHNBHVOYFR-UHFFFAOYSA-N 302.183 2.270 30 50 DEEA in-vitro CC(C)c1nnc(S)n1CCNC(=O)C1(C#N)CCCCC1 170645254 XCKGYGRPDJPQQP-UHFFFAOYSA-N 321.450 2.280 30 50 DEEA N#C[C@@]1(c2ccccn2)CCCN(C(=O)[C@@H](O)c2ccccc2)C1 585113395 ZGURXWUGJXQEBE-HKUYNNGSSA-N 321.380 2.199 30 50 DEEA C[C@]1(NC(O)=Nc2ccnc(OCC(F)(F)F)c2)CCOC1 330683493 RKTXZNWMPFYMIH-LBPRGKRZSA-N 319.283 2.337 30 50 DEEA CC(C)c1ccc(OCC(=O)O/N=C(\N)c2cccnc2)cc1 4819771 KYIAVBVVGZVRKQ-UHFFFAOYSA-N 313.357 2.448 30 50 DEEA C#CCN(Cc1ccco1)C[C@]1(O)CCCN2CCCC[C@@H]21 63882044 CVLVUXNWEOXAMU-QZTJIDSGSA-N 302.418 2.094 30 50 DEEA CCN(CC(=O)O)C1CC(/N=C(/O)COc2cccc(C)c2)C1 328650997 VSFGPHZQNHSIQO-UHFFFAOYSA-N 320.389 2.268 30 50 DEEA CC(C)c1ccc(N2C(=S)N[C@@H]3C[S@@+](=O)(O)C[C@@H]32)cc1 334158173 VJXPIMCMODDROK-OLZOCXBDSA-P 311.452 2.228 30 50 DEEA C=CC[C@@]1(C(=O)O)CCCN(C(=O)CNCc2ccccc2)C1 91871565 BIBZGDCAEOEUFE-GOSISDBHSA-N 316.401 2.046 30 50 DEEA C[C@@H](C#N)C(=O)N1Cc2cnn(-c3ccccn3)c2CC(C)(C)C1 952893063 QZZYKVNBUOPZFL-ZDUSSCGKSA-N 323.400 2.338 30 50 DEEA C=C[C@H](C)[C@@H]1NC(=O)N(c2ccc3c(c2)OC(F)(F)O3)C1=O 1875265234 ACZZNQIMHZYMCM-CPCISQLKSA-N 310.256 2.255 30 50 DEEA CN(CCCOc1ccccc1)S(=O)(=O)CC1(C#N)CCC1 170598337 ZRCDLUDPDZMORW-UHFFFAOYSA-N 322.430 2.411 30 50 DEEA C#CCCC1(CCNC(=O)[C@@H](C)Cn2nnc3ccccc32)N=N1 2325891715 XKUHWUBYESGKHJ-ZDUSSCGKSA-N 324.388 2.149 30 50 DEEA COc1cc(/C(O)=N/C[C@@H]2CCN(C)[C@H]2c2cccnc2)on1 328631675 RGVQLZVAGIEVIP-WFASDCNBSA-N 316.361 2.076 30 50 DEEA N#Cc1ccc(F)cc1CN1CCOC[C@@H]1[C@@H]1CCC[C@@H]1O 284877757 RTFPRDDFTOAZGL-BBWFWOEESA-N 304.365 2.059 30 50 DEEA Cc1nc(N(C)C[C@@H](C)N2CCOCC2)c(C#N)c(C)c1C 670445325 VCEVMAUACCLUPH-GFCCVEGCSA-N 302.422 2.035 30 50 DEEA N#Cc1ccc(N2CCC(C(=O)NOC3CCCC3)CC2)nc1 1875256584 BRTDKJREFYSFFN-UHFFFAOYSA-N 314.389 2.160 30 50 DEEA O=C1/C(=N\n2cnnc2)c2ccccc2N1Cc1ccccc1 310204 RMIXXYYQMKRIIO-SILNSSARSA-N 303.325 2.077 30 50 DEEA CC1(C)OB(c2cnc(Br)c(F)c2)OC1(C)C 169969307 ZXAMHUBHLXMIOF-UHFFFAOYSA-N 301.952 2.282 30 50 DEEA C[C@@H]1O[C@H](C)Cc2c(C(=O)NCc3ccc(C#N)cc3)n[nH]c21 1857528486 QHCOZPSKYOYCKX-MNOVXSKESA-N 310.357 2.234 30 50 DEEA O=C(C1CC1)N1CCC[C@H](/C(O)=N/Cc2noc(C3CC3)n2)C1 328938755 GUZJGACBRJYSDW-LBPRGKRZSA-N 318.377 2.052 30 50 DEEA Cc1cc(=O)[nH]c(S[C@H](C)C(=O)Nc2ccccc2C#N)n1 4741982 FMEFNSGCQGYKDL-SNVBAGLBSA-N 314.370 2.069 30 50 DEEA Cc1cc(O)nc(NC(=S)/N=C/c2ccccc2[N+](=O)[O-])n1 6420603 OYBLHGYAOANGML-VGOFMYFVSA-N 317.330 2.215 30 50 DEEA CC[C@H](COC(C)=O)NC1=C(Cl)C(=O)c2ccccc2C1=O 100479391 DNRGTXKLBSSHAL-SNVBAGLBSA-N 321.760 2.447 30 50 DEEA CC(C)(C)OC(=O)N[C@@H](CC(=O)O)Cc1cccc(C#N)c1 2385897 CYGNMSRSGBBZOE-CYBMUJFWSA-N 304.346 2.469 30 50 DEEA Cc1cc(N2CCO[C@H](CN(C)CC3CC3)C2)c(C#N)c(C)n1 328651957 WFEDVSAZBQEPBT-MRXNPFEDSA-N 314.433 2.117 30 50 DEEA CCc1nn(C)cc1/C(O)=N/[C@H]1CCO[C@@H]1c1nccn1CC 328635707 UXASPOWWRHSGRP-KBPBESRZSA-N 317.393 2.034 30 50 DEEA N#Cc1ccccc1OCC(=O)N1CCC[C@H](OCC2CC2)C1 372416509 LGKKHJZZFQTIBE-INIZCTEOSA-N 314.385 2.355 30 50 DEEA N#Cc1ccc(NC(=O)N(CCO)CC(F)F)cc1Cl 193930285 NAZFERZWOHPQAI-UHFFFAOYSA-N 303.696 2.303 30 50 DEEA Cc1occc1/C(O)=N/[C@@H]1CCCN(c2nccnc2O)C1 328653101 WTHDXDAUQHAMSK-LLVKDONJSA-N 302.334 2.057 30 50 DEEA N#Cc1cnc(N[C@H]2CCCN(c3ccccc3C#N)C2)cn1 373516334 OTVLEUWPOVTIAV-AWEZNQCLSA-N 304.357 2.301 30 50 DEEA N#CC1(NC(=O)Cn2ccc3ccc(Cl)cc32)CCOCC1 115468613 SRIVLTWQSKKXFE-UHFFFAOYSA-N 317.776 2.484 30 50 DEEA Cc1ccc(C2CCN(S(=O)(=O)CC3(C#N)CC3)CC2)cn1 329640260 XBBSTQJPZDBDDZ-UHFFFAOYSA-N 319.430 2.203 30 50 DEEA CCc1nn(C)cc1CN1CC[C@@H](n2ccc(N=C(C)O)n2)C1 328620393 GYPGNFWQMKRJSU-CQSZACIVSA-N 316.409 2.234 30 50 DEEA N#CCOc1ccc(/C=C/C(=O)N2CCO[C@@H](C3CC3)C2)cc1 364489368 XIGLRLMVICVTNG-DLGAGEGBSA-N 312.369 2.240 30 50 DEEA CC[C@@H](CC#N)NC(=O)[C@H](CCCC#N)NC(=O)OC(C)(C)C 497189250 FLSGLSQCGNNBTI-STQMWFEESA-N 322.409 2.382 30 50 DEEA CCOc1cc(NC2CCN(c3ccc(C#N)nc3)CC2)ncn1 184124512 OAEPMSQGRYNRJK-UHFFFAOYSA-N 324.388 2.223 30 50 DEEA CCN(CC)C(=O)ON(CCCC(=O)O)C(=O)OC(C)(C)C 585091572 KZNUZKTUDMJCBS-UHFFFAOYSA-N 318.370 2.482 30 50 DEEA CCn1nc(C)c(NC(=O)CN2CCC[C@@](C)(C#N)C2)c1C 670461053 OVCYWBZRMCADQO-INIZCTEOSA-N 303.410 2.084 30 50 DEEA C#CCCC1(CCC(=O)N2CCC[C@H]2CN2CCCC2)N=N1 952883346 WBWWAOVIKGRRLG-HNNXBMFYSA-N 302.422 2.429 30 50 DEEA C[C@@H]1[C@H](C(=O)N2CCO[C@H](c3cccc(C#N)c3)C2)C1(F)F 408230471 BGZRGBVINUTOIC-DDTOSNHZSA-N 306.312 2.359 30 50 DEEA COC(=O)c1cc(NC(=O)CC#N)c(C)cc1Br 585087450 MNVVVTPHUWBAMA-UHFFFAOYSA-N 311.135 2.396 30 50 DEEA CCN(CC(=O)O)C1CC(/N=C(/O)[C@H]2COc3ccccc32)C1 328627055 FTKPGDBLVKKYJF-YIZWMMSDSA-N 318.373 2.057 30 50 DEEA N#Cc1ccc(OCC(=O)N2CCCC[C@H]2CCC(=O)O)cc1 299742162 ICCCMCDJDMOVAR-AWEZNQCLSA-N 316.357 2.183 30 50 DEEA C=C(C)CS(=O)(=O)N1CCC(N(C)c2ccccc2)CC1 189707592 RNPWAGDMDDXKOM-UHFFFAOYSA-N 308.447 2.493 30 50 DEEA CO[C@@H]1C[C@@H](c2ncc[nH]2)N(Cc2cccc(C#N)c2F)C1 591652632 CKPPHESNFFHCLM-KGLIPLIRSA-N 300.337 2.382 30 50 DEEA CC(O)=Nc1ccn([C@H]2CCN(C[C@@H](O)c3ccccc3)C2)n1 328626161 LKVRMAGNXILXNT-JKSUJKDBSA-N 314.389 2.471 30 50 DEEA N#Cc1ccc(C2=CCN(C(=O)[C@@]3(O)CCSC3)CC2)cc1 378355966 RBZAVGXOUHJKSZ-QGZVFWFLSA-N 314.410 2.042 30 50 DEEA N#Cc1ccc(C(=O)N2CCCC[C@H]2CCn2ccnc2)cn1 222595708 XPCCWWAQQXTNHX-INIZCTEOSA-N 309.373 2.235 30 50 DEEA CC/N=C(/NC)N[C@H]1CCN(c2ccccc2OC(F)F)C1 170656258 BITRDGPHIAWUES-NSHDSACASA-N 312.364 2.052 30 50 DEEA C#CCn1cc(CNC(=O)c2sccc2OC(F)F)cn1 788219242 OVJPSSZDQLUWPI-UHFFFAOYSA-N 311.313 2.109 30 50 DEEA C=CCN1CCC(NC(=O)NCc2cccc(Cl)c2O)CC1 1119942944 HJVGRBFRYAKCQI-UHFFFAOYSA-N 323.824 2.495 30 50 DEEA C=CC[C@H](NC(=O)N[C@@H](C)c1cnn(CC2CCC2)c1)C(=O)O 1120091748 SCLYPXAWRLFPDM-FZMZJTMJSA-N 320.393 2.073 30 50 DEEA CN(C)/C=C1\C(=O)c2sccc2[C@H]1NC(=O)C(F)(F)F 12861331 CMVMKIWABGOSPV-GRKOMRHMSA-N 304.293 2.110 30 50 DEEA COc1ccc(/C(N)=N/OC(=O)c2cccs2)cc1OC 13555510 WMYWBBRHBJQMIC-UHFFFAOYSA-N 306.343 2.243 30 50 DEEA CCO[C@@H]1C[C@H](/N=C(\N)N2CCC(C)CC2)C12CCOCC2 184595342 XNHSMMAFTVDTRE-LSDHHAIUSA-N 309.454 2.007 30 50 DEEA O[C@H](CO[C@@H](F)C(F)(F)CF)CO[C@H](F)C(F)(F)CF 242463785 DLHAJWKNTVEMFD-POBXSPIYSA-N 320.176 2.181 30 50 DEEA N#Cc1ccc(CN(CC(F)(F)F)C(=O)[C@H]2CCOC2)cc1 247660315 SAHNKGNAAZZARS-ZDUSSCGKSA-N 312.291 2.486 30 50 DEEA Cc1nn(C)c(C)c1[C@H]1OCC[C@@H]1NC(=O)c1cccc(C#N)c1 275257884 HUIGUQNKQOKJMK-RDJZCZTQSA-N 324.384 2.169 30 50 DEEA C[C@@H]1Oc2ccccc2[C@@H]1N/C(O)=N/[C@H]1CCc2c[nH]nc2C1 329335292 OJZOLWJFTVSJHQ-KNHMANMVSA-N 312.373 2.293 30 50 DEEA C=C(C)COc1ccc(CN2CCCNC(=O)C2)cc1OCC 823364544 LOSYOCKTVFBSCJ-UHFFFAOYSA-N 318.417 2.362 30 50 DEEA CC(C)(C)OC(=O)C1(CNc2cc[nH]c(=N)c2C#N)CCC1 2325861997 FSBQAQMPCMYOPY-UHFFFAOYSA-N 302.378 2.290 30 50 DEEA CC1(C)OB(c2cc(N)ccc2OC(F)(F)F)OC1(C)C 170007072 JGQVTPIFYWVQPZ-UHFFFAOYSA-N 303.089 2.467 30 50 DEEA O=C(N1CCCC1)N1CCC(/C(O)=N/CCc2ccon2)CC1 328669982 GDKMHPNHPCZBNO-UHFFFAOYSA-N 320.393 2.101 30 50 DEEA COc1nc(N(C)CC(C)(C)C#N)nc(N2CCCCCC2)n1 432135887 NAEUUKXBYZNBJO-UHFFFAOYSA-N 318.425 2.247 30 50 DEEA OC(=Nc1cnns1)N1CCC(Cc2cccnc2)CC1 330268576 RGWFPPDIQBGKGL-UHFFFAOYSA-N 303.391 2.433 30 50 DEEA C=CCN1CCN(C(=O)Nc2ccc(F)c(NC(C)=O)c2)CC1 426574954 DEAYPPQFWQZFIC-UHFFFAOYSA-N 320.368 2.120 30 50 DEEA CC(C)C[C@H](CC(=O)O)C(=O)N[C@H]1Cc2ccc(C#N)cc2C1 899831922 BWVGHBJVJVDRCI-CVEARBPZSA-N 314.385 2.279 30 50 DEEA CC[C@H](Nc1cccc(C#N)n1)c1cccc(S(N)(=O)=O)c1 170692602 OENJTOZEKYAFIJ-AWEZNQCLSA-N 316.386 2.164 30 50 DEEA N#Cc1cc(N2CCOC3(CCOCC3)CC2)nc(C2CC2)n1 601144138 PMKZDQWLUGLBGD-UHFFFAOYSA-N 314.389 2.002 30 50 DEEA COC[C@@](C)(C#N)NC(=O)c1csc(Br)c1 137242369 GOSDXVSKWKNJJR-SNVBAGLBSA-N 303.181 2.169 30 50 DEEA N#Cc1cc(C(=O)N2C[C@@H](O)C[C@@H]2c2cccc(F)c2)ccn1 348242915 LFSQJUMYQOZONS-JKSUJKDBSA-N 311.316 2.040 30 50 DEEA Cc1cc(Cl)c2ncc(C#N)c(NC[C@@](C)(O)C(=O)O)c2c1 263541513 DCGWYOHYDKHWOZ-OAHLLOKOSA-N 319.748 2.316 30 50 DEEA N#C[C@@H]1CCC2(CCOCC2)[C@H]1N[C@H]1CC[C@@H]2[C@H]3OCC[C@H]3[C@H]12 2325794708 NZEFAHPKVUYZSF-YEUHBGEBSA-N 316.445 2.488 30 50 DEEA C=CCNC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 4998632 KGOAPNAHHJUQHB-UHFFFAOYSA-N 322.411 2.465 30 50 DEEA Cc1c([C@H]2OCC[C@@H]2NCC/C(O)=N/C2CCCC2)cnn1C 328635457 UTWFPJBTZFDAEG-DOTOQJQBSA-N 320.437 2.437 30 50 DEEA N#Cc1ccc(C(F)(F)F)c(NCCCc2nc(=O)[nH][nH]2)c1 128027570 PPTSFMKRCMYAEO-UHFFFAOYSA-N 311.267 2.033 30 50 DEEA COC1(c2ccccc2)CN(C[C@@H](O)c2ccc(C#N)cc2)C1 375576031 DWLZPPCOHMTLGR-GOSISDBHSA-N 308.381 2.449 30 50 DEEA Cc1nnc([C@H](C)N2CC[C@@H](CNc3ncccc3C#N)C2)o1 222203143 CAZWXFVPRZAOHT-AAEUAGOBSA-N 312.377 2.140 30 50 DEEA C[C@H]1CCN(C(=O)Cc2ccc(C#N)cc2)C[C@H]1n1ccnc1 177533898 WOZLMSWKPVUZKU-WMLDXEAASA-N 308.385 2.407 30 50 DEEA CC1(C)OB(c2cccc(C(=O)N3CCCC3)c2)OC1(C)C 169745749 CLPFNNNIZHMNPT-UHFFFAOYSA-N 301.195 2.222 30 50 DEEA in-vitro O/C(=N/[C@]1(Cc2ccc(Cl)cc2)CCOC1)N1CCOCC1 328767564 FRHLFXUFYVGONC-INIZCTEOSA-N 324.808 2.288 30 50 DEEA C#CCCC1(CCNC(=O)c2ccc(-c3ncn(C)n3)cc2)N=N1 2325891180 WARHIQIUCTZSJE-UHFFFAOYSA-N 322.372 2.178 30 50 DEEA Cc1cc(C)c(N/C(O)=N/CCN2CCOC(C)(C)C2)c(C)n1 331349188 XREKAYUEKGSREI-UHFFFAOYSA-N 320.437 2.444 30 50 DEEA N#Cc1c(C2CCNCC2)cc(-c2cccc(C(=O)O)c2)nc1N 71745913 NIUMALPUZGPMQH-UHFFFAOYSA-N 322.368 2.368 30 50 DEEA C#CCCC1(CCC(=O)NCCc2cn3c(n2)CCCC3)N=N1 952882779 XNLYYBYKJIFDEU-UHFFFAOYSA-N 313.405 2.234 30 50 DEEA NC1=NN(c2ccccc2)C(=O)/C1=N/Nc1ccc(Cl)cc1 5731540 JKOOWQRLXGGLDV-CPNJWEJPSA-N 313.748 2.427 30 50 DEEA CCc1cccc2c(C#N)cn(CC(=O)NC[C@@H]3CCCO3)c12 555510 LTIRSNVJAKQPOE-HNNXBMFYSA-N 311.385 2.371 30 50 DEEA CC1(C)NC(=O)N(CCCCOc2ccccc2C#N)C1=O 2863006 BXZWGMPZVVEAJC-UHFFFAOYSA-N 301.346 2.048 30 50 DEEA Cc1c(N=C(O)c2cc(N(C)C)nc3ccccc23)nnn1C 328597399 GRNTVNURJCIDRC-UHFFFAOYSA-N 310.361 2.374 30 50 DEEA CO[C@H](C)C(=O)N1CCC[C@H](C/N=C(/O)c2ccccc2)C1 331133993 UGBPSABALZPCTI-ZIAGYGMSSA-N 304.390 2.265 30 50 DEEA COCC[C@@H]1COCCN1C(=O)c1cc(C#N)ccc1Cl 368289453 YCBHFDNWVZOCPW-GFCCVEGCSA-N 308.765 2.089 30 50 DEEA CCN1C[C@H](c2ccccc2)NC1=NCCN1C[C@H]2CC[C@H]1C2 1875408249 RODIIGGUPJSMAF-RYQLBKOJSA-N 312.461 2.493 30 50 DEEA CN1CCO[C@H](CN(CC2CC2)c2ncc(C#N)cc2Cl)C1 275705696 NMRXVOWROTVSQN-AWEZNQCLSA-N 320.824 2.154 30 50 DEEA Cc1cc(C(=O)N2CC(C)(C#N)C2)c(C)n1[C@H]1CCCOC1 599865199 CDSHMBARLVDEQM-AWEZNQCLSA-N 301.390 2.442 30 50 DEEA N#Cc1ccnc(NCCNC(=O)c2ccccc2Cl)c1 225817390 MXWUWWKYMICQCT-UHFFFAOYSA-N 300.749 2.449 30 50 DEEA N#CC1CN(C(=O)N(CCC(=O)O)Cc2ccccc2Cl)C1 2325788802 HOYNKZKHHDAQJY-UHFFFAOYSA-N 321.764 2.192 30 50 DEEA CCOC(=O)[C@@H](C)Sc1c(C#N)c(C(F)(F)F)nn1C 3116841 XSNIPBAFSKUTNL-ZCFIWIBFSA-N 307.297 2.354 30 50 DEEA Cc1ccc2c(c1)CC[C@H]2NS(=O)(=O)c1ccc(C#N)nc1 263734020 YWIZIWVNHOIMQD-MRXNPFEDSA-N 313.382 2.228 30 50 DEEA C=CCN1C(=O)N[C@H]2c3ccc(OC)cc3O[C@@]13CCOC[C@@H]23 1875293955 IWSBTMUWXIDQPW-JLJPHGGASA-N 316.357 2.073 30 50 DEEA CC1(C)OB(c2cnc(NCc3ccccc3)nc2)OC1(C)C 169904980 YPFKFMOXEMHELK-UHFFFAOYSA-N 311.194 2.388 30 50 DEEA in-vitro COc1ccccc1/C=N/NS(=O)(=O)c1ccc(C)cc1 437591 DVEDOVARJCVQIU-LFIBNONCSA-N 304.371 2.316 30 50 DEEA CCCN(CCC)C(=O)CCC(=O)Nc1cccnc1C#N 1616040316 FYVGRHZFHRWBHP-UHFFFAOYSA-N 302.378 2.321 30 50 DEEA CC1(C)OB(c2ccc([S@]3(=O)=NCCC3)cc2)OC1(C)C 1857785944 BWIDHQIHRGYHOR-NRFANRHFSA-N 307.224 2.216 30 50 DEEA CC(=O)C1=C(O)C(=O)N(CCC(=O)O)[C@@H]1c1ccc(Cl)cc1 84683 VAKNZNUJAMJGJQ-CYBMUJFWSA-N 323.732 2.099 30 50 DEEA CCCNc1ncc(B2OC(C)(C)C(C)(C)O2)cc1[N+](=O)[O-] 170006863 HNSNOBBGBOFFNO-UHFFFAOYSA-N 307.159 2.111 30 50 DEEA CN1[C@H]2CC[C@H]1CC(N1CCN(c3ccc(C#N)cc3)CC1)C2 153332594 RDXWKNAAFBRGRY-ROUUACIJSA-N 310.445 2.305 30 50 DEEA N#Cc1cccc(C#N)c1N1CCC(OC[C@@H]2CCOC2)CC1 365531435 DWSJYXOFPAFAAI-CQSZACIVSA-N 311.385 2.452 30 50 DEEA C#CCCC1(CCC(=O)N2C[C@@H]3CCC[C@]3(C(=O)O)C2)N=N1 952876267 JDAOIHWMNXZHHA-WFASDCNBSA-N 303.362 2.055 30 50 DEEA CC(=O)N1C[C@@H](Nc2cccc(C#N)n2)CC[C@@H]1C(F)(F)F 886060656 ZSKLRJQAEIEPIJ-NWDGAFQWSA-N 312.295 2.307 30 50 DEEA C=CCNc1ncnc2sc(C(=O)NCCCOC)c(C)c12 15001480 FLBFLJISBASLCS-UHFFFAOYSA-N 320.418 2.364 30 50 DEEA N#Cc1ccc(NCc2nc([C@@H]3CN4CCC3CC4)no2)cc1 1649752558 KHVLGXNWVMYOLT-OAHLLOKOSA-N 309.373 2.363 30 50 DEEA C#C[C@H](NC(=O)c1[nH]nc2ncccc12)[C@H]1CCc2ccccc21 2325840127 QFOPUHLQBVXFSL-HOCLYGCPSA-N 316.364 2.420 30 50 DEEA C#CCCC1(CCNC(=O)c2ccnc(-c3ccccn3)n2)N=N1 2325887485 WJDPDRVKMYMJNO-UHFFFAOYSA-N 320.356 2.234 30 50 DEEA CC(=O)C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1ccc(F)cc1 381154 BLHYSNPAYNPXQX-UKRRQHHQSA-N 319.332 2.289 30 50 DEEA CNC(=O)[C@H](C#N)C(=O)[C@H]1C[C@H]1c1ccc(Br)cc1 247922287 CMXWGMBSIJYAPM-SDDRHHMPSA-N 321.174 2.007 30 50 DEEA C[C@H](N[C@@H]1CCCC[C@H]1NS(C)(=O)=O)c1ccc(C#N)cc1 252516638 VMXVKEUVFFFOEW-APHBMKBZSA-N 321.446 2.069 30 50 DEEA C#CCCC1(CCNC(=O)C[C@@H]2c3ccccc3C(=O)N2C)N=N1 2325900813 KDFSBRDAHYIUDZ-OAHLLOKOSA-N 324.384 2.285 30 50 DEEA CCCCCCN/C=C1\C(=O)CC(C)(C)[C@@H](C(=O)OC)C1=O 100479878 BSNODGMEJXQZST-GCZGRYASSA-N 309.406 2.398 30 50 DEEA C=CCN(Cc1cccs1)S(=O)(=O)[C@@H]1CCO[C@@H]1C 135504781 MJOIEMRHWHKIFZ-DGCLKSJQSA-N 301.433 2.243 30 50 DEEA CC/N=C(/O)N1CCC(NC[C@H]2CCO[C@@H]2C(C)(C)C)CC1 328639227 WTMZDXWHLLSAIB-HIFRSBDPSA-N 311.470 2.426 30 50 DEEA Cc1cncc(N=C(O)N[C@H]2CCCO[C@@H]2c2cnn(C)c2)c1 328617620 CXTJRPGUPJKVQQ-LSDHHAIUSA-N 315.377 2.179 30 50 DEEA CN1C[C@@H](/N=C(/O)COc2ccsc2Cl)CCC1=O 328878133 KVQBLZLMPXBNES-QMMMGPOBSA-N 302.783 2.358 30 50 DEEA CS(=O)(=O)N(CC[C@H]1CCCCO1)c1cccc(C#N)c1 330823728 QHZWUROEMYGIQE-OAHLLOKOSA-N 308.403 2.283 30 50 DEEA N#Cc1ccc(C(=O)N2CCC[C@@H](OCc3cccnc3)C2)cn1 91782095 PZVLOIOIWFILAT-QGZVFWFLSA-N 322.368 2.170 30 50 DEEA C#CCOCCC(=O)N1CC(C)(C)[C@H]1c1nccn1CC1CC1 952891071 VHVYEQMNEKANNT-MRXNPFEDSA-N 315.417 2.243 30 50 DEEA O=C(C#CC1CC1)N1C[C@H](c2n[nH]c(C3CC3)n2)[C@@H](C2CC2)C1 952848696 RPNGPDZRYJKEOG-CABCVRRESA-N 310.401 2.048 30 50 DEEA CC(C)[C@@H]1CN(Cc2ccccc2)C[C@H]1C(=O)N1CC(C#N)C1 1875335367 FNFIZCMIKBWOOY-ZWKOTPCHSA-N 311.429 2.373 30 50 DEEA Cc1cc(C#N)cnc1N1CC[C@@H](C2CC2)[C@H]1c1nnc(O)n1C 1875399747 IOPHPJWRRMXJCZ-KBPBESRZSA-N 324.388 2.073 30 50 DEEA CN1CCC(CN2CCN([C@H](C#N)c3ccccc3)CC2)CC1 788492152 ASETYVHUMJVISE-LJQANCHMSA-N 312.461 2.211 30 50 DEEA COc1nc(C(F)(F)F)ccc1B1OC(C)(C)C(C)(C)O1 226112472 AWLXQBZGIQWQGU-UHFFFAOYSA-N 303.089 2.408 30 50 DEEA Oc1nnc(N/N=C/c2ccc(Cl)c(Cl)c2)c(O)n1 13304097 NEOXMWYJCKBAJJ-YIXHJXPBSA-N 300.105 2.036 30 50 DEEA COc1ccc(C(=O)O/N=C(\N)c2ccccc2)cc1OC 18172963 UEJXYPSAODFFJD-UHFFFAOYSA-N 300.314 2.181 30 50 DEEA biogenic C=CCC[C@H](NC(=O)N1CCS(=O)(=O)CC1)c1ccccc1 160369216 MWFKCLYVINLYBN-HNNXBMFYSA-N 322.430 2.134 30 50 DEEA CCOc1cc(NC2CCN(c3ccc(C#N)cn3)CC2)ncn1 161184256 WXALJOOVSCJWTJ-UHFFFAOYSA-N 324.388 2.223 30 50 DEEA C[C@H]1CN(c2ccc(C#N)cn2)CCN1C[C@@H](O)c1ccccc1 229336694 HFWSWSYULWDHEM-MAUKXSAKSA-N 322.412 2.197 30 50 DEEA N#Cc1ccc(CN2CCOC[C@@H]2[C@@H]2CCC[C@@H]2O)cc1F 331941791 MWGRFCHJQWIBDV-UAGQMJEPSA-N 304.365 2.059 30 50 DEEA N#Cc1nccnc1N1Cc2ccccc2[C@@H](n2cccn2)C1 361828219 FPNSSYISRMUCOQ-INIZCTEOSA-N 302.341 2.154 30 50 DEEA Cc1ccc(C#N)c(N2CC[C@]3(CCCN(CC4CC4)C3=O)C2)n1 92001691 WPELVXUBNLOXPT-LJQANCHMSA-N 324.428 2.491 30 50 DEEA COC(=O)[C@@H]1CCc2cc(B3OC(C)(C)C(C)(C)O3)ccc21 205641289 WKGLJBBHFZVGDF-CQSZACIVSA-N 302.179 2.189 30 50 DEEA N#Cc1nc(-c2ccc(Br)o2)oc1N1CC[C@H](O)C1 606422374 SEUPNEAXTJECQU-ZETCQYMHSA-N 324.134 2.140 30 50 DEEA C=CCN1CCN(C(=O)NCc2c(C)nn(C(C)C)c2C)CC1 534587901 WZTHJEMJHYEHFJ-UHFFFAOYSA-N 319.453 2.094 30 50 DEEA CC1(C)OB(c2cc(C(=O)N3CCCC3)cs2)OC1(C)C 261494509 ZMQRMBGLOORQIH-UHFFFAOYSA-N 307.224 2.283 30 50 DEEA C=CCCCS(=O)(=O)NC(=O)C[C@H]1CCC2(CCC2)CO1 1875285518 PPDTWVUSUSTNOO-CYBMUJFWSA-N 315.435 2.138 30 50 DEEA CC(C)(C)Oc1ncc(B2OC(C)(C)C(C)(C)O2)cc1C#N 206201796 OAJZGQNBIJCFSB-UHFFFAOYSA-N 302.183 2.430 30 50 DEEA Cc1ncc2c(c1C#N)CCN(Cc1cccc3ccnn13)C2 1857682014 FYZHZPLKULXLJI-UHFFFAOYSA-N 303.369 2.468 30 50 DEEA CC(O)=Nc1ccn([C@H]2CCN(C(=O)c3ccc(C)o3)C2)n1 328613625 SUTZARKNBRIIPU-LBPRGKRZSA-N 302.334 2.480 30 50 DEEA Cc1ccc(F)c(-n2cc(O)c(C(=O)N(C)[C@H](C)CC#N)n2)c1 343268117 CVPCWNPESBVLPX-LLVKDONJSA-N 316.336 2.400 30 50 DEEA C#CCCC1(CCNC(=O)c2cn(-c3ccccc3C)nn2)N=N1 2325891710 WYPRCJMJCOPOHR-UHFFFAOYSA-N 322.372 2.271 30 50 DEEA C=CCNC(=O)CCCCCCNS(=O)(=O)c1ccccc1 4806382 LIEXSKRWTJLRSF-UHFFFAOYSA-N 324.446 2.218 30 50 DEEA C[C@@H]1CC[S@@](=O)CCN1C(=O)Nc1ccc(F)cc1C#N 225681855 ZXBVPTYWFUZBLS-LADRHHBVSA-N 309.366 2.072 30 50 DEEA CCS[C@@H]1CCCC[C@@H]1/N=C(/O)N1CCO[C@@H](C(=N)O)C1 328588880 YDKDAXDSLBTXON-QJPTWQEYSA-N 315.439 2.201 30 50 DEEA Cc1nsc(NCc2ccnc(N3CCOCC3)c2)c1C#N 253415225 GYTSEBUSPRPNSY-UHFFFAOYSA-N 315.402 2.167 30 50 DEEA Cc1cc(NC(=O)C[C@@H]2CCOc3ccccc32)nn1CCC#N 367209420 PSPXDVHQUSHNJX-AWEZNQCLSA-N 324.384 3.000 30 50 DEEA C[C@@H](Oc1cccc(Br)c1)C(=O)N(CC#N)CC#N 173372929 JIMBINPLCZBOSU-SNVBAGLBSA-N 322.162 2.092 30 50 DEEA CC(C)c1ccc(C#N)c(NCCCN2CCC[C@@H](O)C2)n1 670437750 BEPAATJIZZJDGR-OAHLLOKOSA-N 302.422 2.335 30 50 DEEA Cc1nc([C@H]2OCC[C@H]2CNc2ncc(C#N)cc2Cl)n[nH]1 888094292 ILBFUKBZFBCBOH-JQWIXIFHSA-N 318.768 2.223 30 50 DEEA C=C(C)CS(=O)(=O)N1CCO[C@@H](c2ccc(F)c(C)c2)C1 189781806 JMJDHAGKXAAGQT-OAHLLOKOSA-N 313.394 2.413 30 50 DEEA N#Cc1ccccc1COC(=O)c1nn(-c2ccccc2)nc1N 4727716 WJXQVKUGPDTMRF-UHFFFAOYSA-N 319.324 2.078 30 50 DEEA N/C(=N\OC(=O)CCc1ccccc1)c1ccc([N+](=O)[O-])cc1 4934871 BACPBWYFBUCRHK-UHFFFAOYSA-N 313.313 2.391 30 50 DEEA N#Cc1cc(F)ccc1NC(=O)N[C@H]1[C@H]2CC[C@@H](C2)[C@H]1CO 230125913 GFBHYGRSRKIUFC-ACGQPVHCSA-N 303.337 2.226 30 50 DEEA N#Cc1ccnc(N[C@@H]2COCC[C@H]2OCc2ccccn2)c1 826796099 KAKRVIYOHLDIAK-HZPDHXFCSA-N 310.357 2.134 30 50 DEEA CN(CC#N)C(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1 170623023 ZAWBUVFEBLMWMV-UHFFFAOYSA-N 310.235 2.351 30 50 DEEA CC(=O)C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1cccc(F)c1 381164 MELKEBXQNSRHQZ-ZFWWWQNUSA-N 319.332 2.289 30 50 DEEA CC(C)(C(=O)N1CC([C@H]2CCOC2)C1)c1cc(F)cc(C#N)c1 376090431 DQUUNTOOKCDEPT-ZDUSSCGKSA-N 316.376 2.470 30 50 DEEA N#Cc1ccc(NC[C@@H]2CCN(C[C@@H](O)c3ccccc3)C2)nc1 222200658 HQNVHOBNPJHOBD-FUHWJXTLSA-N 322.412 2.421 30 50 DEEA C[C@@H]1CO[C@@H](c2cccc(C(F)(F)F)c2)CN1C(=O)[C@@H]1CO1 1875372670 KMIOSHZTMVQYIA-WQAKAFBOSA-N 315.291 2.393 30 50 DEEA CN(C)C(=O)N1CCN(Cc2ccc(C#N)cc2F)C(C)(C)C1 408135665 ZCWAEPVLTHFAPK-UHFFFAOYSA-N 318.396 2.275 30 50 DEEA C=CC(=O)N1CCC(C(=O)NCC(=C)C)(c2ccccc2)CC1 408522479 JTTJRWLBTVILLT-UHFFFAOYSA-N 312.413 2.425 30 50 DEEA COc1ccc(-c2c(C#N)c(N)nc(OC)c2C#N)cc1OC 18190055 FTFDSLXQFOOJNO-UHFFFAOYSA-N 310.313 2.100 30 50 DEEA C#CCCC1(CCC(=O)Nc2cnn3c2OC[C@@H](C)C3)N=N1 2325898612 NYBVIFRHGBKRFU-NSHDSACASA-N 301.350 2.206 30 50 DEEA Cc1c([C@@H]2C[C@H](C(F)(F)F)n3ncc(C#N)c3N2)cnn1C 20616689 UEPXIWMXZRQHKL-WDEREUQCSA-N 310.283 2.457 30 50 DEEA Cc1nc([C@@H]2CN(c3ccc(C#N)c(C)n3)C[C@H]2C2CC2)n[nH]1 1775985666 NVFXOTSSLDNTSP-LSDHHAIUSA-N 308.389 2.318 30 50 DEEA CCOC(=O)CCc1c(C)c(C#N)c2[nH]c3ccccc3n2c1=O 100552628 XRZAEZMGAQKFBB-UHFFFAOYSA-N 323.352 2.457 30 50 DEEA CC(O)=Nc1ccn([C@@H]2CCN(C[C@H](O)c3ccccc3)C2)n1 328626158 LKVRMAGNXILXNT-CVEARBPZSA-N 314.389 2.471 30 50 DEEA CCOc1ccc(N2CC[C@H](n3ccc(N=C(C)O)n3)C2)nn1 328614741 WUTZZOKPQWSKLY-LBPRGKRZSA-N 316.365 2.131 30 50 DEEA Cn1cc2c(n1)CCC[C@@H]2/N=C(/O)N[C@@H]1CCC(O)=NC1(C)C 328758966 WIEQPLTXBMAVMB-WCQYABFASA-N 319.409 2.199 30 50 DEEA Cn1cc([C@H]2CCCN(c3nc4ccccn4c3C#N)C2)cn1 367974728 UGTHOVDZCAPSSH-ZDUSSCGKSA-N 306.373 2.323 30 50 DEEA CC1(C)OB(c2ccc(Cn3ccccc3=O)cc2)OC1(C)C 306711400 XRMSGRVUFPLONG-UHFFFAOYSA-N 311.190 2.196 30 50 DEEA C[C@@H]1CN(c2cnccc2C#N)C[C@H](c2nc(C3CC3)no2)O1 598931546 HNRHRRHQTDXENH-QMTHXVAHSA-N 311.345 2.180 30 50 DEEA N#Cc1cc(C(=O)N2C[C@@H](O)C[C@H]2c2ccc(F)cc2)ccn1 225423320 OSMVCALEBGDHDA-HOTGVXAUSA-N 311.316 2.040 30 50 DEEA COc1cnc(N=C(O)N2CC[C@@H](N3CCCC3)[C@@H]2C)s1 329247411 RUBNHQPLDOIPSM-WDEREUQCSA-N 310.423 2.256 30 50 DEEA N#Cc1ncccc1N1CCC[C@H](Cc2nnc3ccccn23)C1 377971711 NZLDAHUNWVALNN-CQSZACIVSA-N 318.384 2.455 30 50 DEEA C[C@@H](c1nnnn1C1CC1)N1CCC(C#N)(c2ccccn2)CC1 376594952 JFOKABCXZZIEMQ-ZDUSSCGKSA-N 323.404 2.021 30 50 DEEA CNC(=O)c1c(N)oc2ccc(C#Cc3ccccc3)cc2c1=O 241132801 JLSYILUJBFPMMA-UHFFFAOYSA-N 318.332 2.135 30 50 DEEA CCC#CCN1CCC[C@@H](CNC(=O)c2oc(C)nc2C)C1 822523053 OFOLDGRKSQXXNS-HNNXBMFYSA-N 303.406 2.147 30 50 DEEA C#CCCC1(CCC(=O)N[C@H]2CCN(c3ccccn3)C2)N=N1 952880822 ISYYQKRFXZEAFX-AWEZNQCLSA-N 311.389 2.132 30 50 DEEA CC1(C)OB(c2cnc3cc([N+](=O)[O-])ccc3c2)OC1(C)C 1875389811 KNYWRMRLIWMOAM-UHFFFAOYSA-N 300.123 2.442 30 50 DEEA C#C[C@@H](NC(=O)Nc1ccccc1CS(C)(=O)=O)C(C)(C)C 585119336 CPPRBPBBZJVQQG-CQSZACIVSA-N 322.430 2.401 30 50 DEEA Sc1nnc(COc2ccccc2)n1/N=C/c1cccnc1 5999440 GKSFVISZNHECKQ-LICLKQGHSA-N 311.370 2.423 30 50 DEEA CN1CCc2ccc(NC(=O)Nc3ccn(CCC#N)n3)cc21 225551317 IPRZWSNXLQJCIN-UHFFFAOYSA-N 310.361 2.433 30 50 DEEA CCOc1ccccc1OCC#CCN1CCN(CC)CC1 23114629 MWHHJPYRRQTLJP-UHFFFAOYSA-N 302.418 2.105 30 50 DEEA N#Cc1ccccc1N1CCC[C@@H](Nc2ccc(C(N)=O)cn2)C1 364876347 HYWYYOUFDPAHCS-OAHLLOKOSA-N 321.384 2.133 30 50 DEEA Cn1cc(N/C(O)=N/C[C@@]2(C)CCOC2)c(C(F)(F)F)n1 331327145 PSDCRUFMTZXFMA-LLVKDONJSA-N 306.288 2.191 30 50 DEEA C=CC[C@]1(C(=O)O)CCCN(C(=O)c2n[nH]c3ccccc23)C1 91737235 IPHAGPMPUPUMNW-KRWDZBQOSA-N 313.357 2.446 30 50 DEEA C=CCn1cc(NC(=O)[C@H]2[C@H]3CC[C@@]2(c2ccnn2C)C3)cn1 1875395993 RZEPIESCEWHMMY-MJEQTWJJSA-N 311.389 2.109 30 50 DEEA CN1CCC[C@@H]1c1cc(C(=O)N2CCC[C@@](C)(CC#N)C2)n[nH]1 1875325327 LUFXOIYVRKLLON-WBVHZDCISA-N 315.421 2.332 30 50 DEEA COc1cc(C#N)ccc1C(=O)NCCc1nc(C)cs1 929902479 URPJMWYOMDGZCW-UHFFFAOYSA-N 301.371 2.304 30 50 DEEA N#Cc1cnn2c(O)cc(CN3CC[C@@H]4CCCC[C@H]4C3)nc12 2325771679 FKMFGOSDELHNRC-STQMWFEESA-N 311.389 2.319 30 50 DEEA CC1(C)OB(c2ccc(C(F)(F)F)cc2NN)OC1(C)C 170008036 TUKLMHLIJKFKJE-UHFFFAOYSA-N 302.105 2.290 30 50 DEEA Cc1cnc(CC/N=C(/O)[C@@H]2CCO[C@H]2c2ccnn2C)s1 328617640 CYGMKQWGFHWUGB-BXUZGUMPSA-N 320.418 2.462 30 50 DEEA CO[C@@H]1[C@H]2C[C@@H]3CN(/C(O)=N/[C@@H]4C[C@](C)(OC)C4(C)C)[C@H]1[C@H]3C2 329273588 JAQYQIGCHUVFTD-JKMTWNBGSA-N 322.449 2.459 30 50 DEEA COc1ccc(/C=N/n2cnnc2)cc1COc1ccccn1 533976 IZMKRCAFUQTMCN-AWQFTUOYSA-N 309.329 2.143 30 50 DEEA CC1=C/C(=N\S(=O)(=O)c2cccc([N+](=O)[O-])c2)C(C)=CC1=O 12573276 YTDHYFUKLQRTNZ-FYWRMAATSA-N 320.326 2.200 30 50 DEEA C=CCn1c2ccccc2c2nnc(SCC(=O)OC)nc21 105407 UZCFOSKCAUEHPD-UHFFFAOYSA-N 314.370 2.431 30 50 DEEA CN(CC#CC[C@](O)(c1ccccc1)C1CCCC1)CCO 6546332 FMTVDAVEMJPYGR-IBGZPJMESA-N 301.430 2.382 30 50 DEEA Cc1cc(C#N)cc(N(C)C[C@@H](O)COCc2ccccc2)n1 225820386 MGZHXMIAAFVYQY-QGZVFWFLSA-N 311.385 2.276 30 50 DEEA COc1ccc(C=NOC(=O)c2c(Cl)cnn2C)cc1OC 245226393 UWAKJUWFJUFLIC-UHFFFAOYSA-N 323.736 2.282 30 50 DEEA Cn1c([C@H]2CCCN2c2cnc(C#N)cn2)nc2c1CCCC2 275499429 CHDNXYSZZKOKHQ-OAHLLOKOSA-N 308.389 2.302 30 50 DEEA CSCCC/N=C(/O)NC[C@@H]1CCN(C)[C@H]1c1cccnc1 328615340 ATPGIXVTRNTHHI-GJZGRUSLSA-N 322.478 2.331 30 50 DEEA N#Cc1c(F)cccc1C(=O)N1CC[C@@](CO)(c2ccccc2)C1 368257959 IVLYWORIHSLYOV-LJQANCHMSA-N 324.355 2.474 30 50 DEEA COc1ccc(CC(=O)N2CC(CC#N)C2)cc1OC(F)F 600098732 HZWJHQCLFPNRJU-UHFFFAOYSA-N 310.300 2.211 30 50 DEEA C#CCCC1(CCC(=O)N2CC[C@@H](c3nc(C)no3)C2)N=N1 952879851 BWILWXFVJMRJGV-GFCCVEGCSA-N 301.350 2.050 30 50 DEEA Cc1cc(C)n(CC(=O)N[C@H]2CCCC[C@H]2C)c(=O)c1C#N 4384534 ZDYRGWUWQVBHNV-ABAIWWIYSA-N 301.390 2.032 30 50 DEEA CC1(C)OB(c2cc(F)cc(Cn3ccnc3)c2)OC1(C)C 238856625 WPGAEQXOWXOJEV-UHFFFAOYSA-N 302.158 2.370 30 50 DEEA C=CCN1CC2(CCC1=O)CCN(C(=O)c1ncoc1C)CC2 91551577 XRBUSVKBLCAOOV-UHFFFAOYSA-N 317.389 2.014 30 50 DEEA N#Cc1c[nH]c(C(=O)N2C[C@@H](O)C[C@H]2c2cc(F)ccc2F)c1 269814105 DECCWTJYJNWVPK-NHYWBVRUSA-N 317.295 2.113 30 50 DEEA COc1cccc(NC(=O)[C@@H](C#N)C(=O)CCc2ccncc2)c1 759205513 JQCDECIAPOHTNW-INIZCTEOSA-N 323.352 2.370 30 50 DEEA O=C1CCN2[C@H](c3ccccc3)C(=[N+]([O-])O)[C@@H](c3ccccc3)N12 5684651 ZGMOOSQBBYEDIT-IAGOWNOFSA-N 323.352 2.272 30 50 DEEA N#Cc1ccc(NC[C@H](O)COc2ccc(F)c(F)c2)cn1 301532116 SEDAHWHSJCCRCI-LBPRGKRZSA-N 305.284 2.083 30 50 DEEA COc1ccc(OC)c([C@H]2CC(=O)NC3=C2C(=O)CCC3)c1 1430823 MTPAZGBYSPYNLN-GFCCVEGCSA-N 301.342 2.314 30 50 DEEA CC1(C)C[C@]1(C#N)NS(=O)(=O)c1ccc2c(c1)CCCC2=O 296077266 VSTAWLFIQBZGIE-MRXNPFEDSA-N 318.398 2.176 30 50 DEEA Cc1cc(S(=O)(=O)Nc2[nH]nc(C)c2C#N)sc1Cl 170089562 UUTVJVZGGFXLSJ-UHFFFAOYSA-N 316.795 2.414 30 50 DEEA C=C[C@H](CO)NC(=O)[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1 826588490 ZVWXUEIVYGZMFL-ACJLOTCBSA-N 319.401 2.064 30 50 DEEA C=CCN(Cc1cccs1)S(=O)(=O)[C@@H]1CCO[C@H]1C 135504796 MJOIEMRHWHKIFZ-WCQYABFASA-N 301.433 2.243 30 50 DEEA C[C@H]1CC(=O)Nc2ccc(C(=O)NC3(C#N)CCCC3)cc2N1 863981935 NKJLIEHURZQACD-NSHDSACASA-N 312.373 2.395 30 50 DEEA CN1CCc2ccc(NC(=O)N3CCC(C#N)CC3)cc2C1=O 408300179 GEMQNROQNLNSAC-UHFFFAOYSA-N 312.373 2.082 30 50 DEEA C=C(C)[C@H]1OCC[C@H]1C(=O)Nc1cccc2c1OCC[C@@H]2O 241446980 NQDZTZCGDHUJFK-VHDGCEQUSA-N 303.358 2.422 30 50 DEEA CC(C)Oc1ccc([N+](=O)[O-])cc1Cn1cnc(C#N)c1C#N 180422274 QJQDWOUUUMHKLE-UHFFFAOYSA-N 311.301 2.370 30 50 DEEA Cc1ccc(SCC(=O)O/N=C(\N)c2ccccn2)cc1 5047641 VWWZMNYUWOGCGO-UHFFFAOYSA-N 301.371 2.346 30 50 DEEA CCOc1cc(N2CC[C@H](n3ccc(N=C(C)O)n3)C2)ncn1 328608883 BNZPIBMQHDKPJQ-LBPRGKRZSA-N 316.365 2.131 30 50 DEEA C=C(C)COc1ccccc1CNCCc1cc(=O)[nH]c(C)n1 55183116 NIMVFKILKNTTSD-UHFFFAOYSA-N 313.401 2.366 30 50 DEEA O=C1C=C(c2ccccc2)O[C@H]1[C@H]1Nc2ccccc2NC1=O 100838712 VWSXFUINYBNAIR-IAGOWNOFSA-N 306.321 2.428 30 50 DEEA C=CCN1CCN(C(=O)c2c(F)c(F)c(F)c(F)c2F)CC1 20160944 ISRYXZYLKOJVSP-UHFFFAOYSA-N 320.261 2.326 30 50 DEEA CCOC1CC(CNc2ccc(C#N)cc2)(N2CCOCC2)C1 253430989 YYDBAOCIVLSXCO-UHFFFAOYSA-N 315.417 2.240 30 50 DEEA C=C1CCN(C(=O)[C@H](C)N2C(=O)c3ccc(C)cc3C2=O)CC1 329414164 YQQQHGBRXLKNCT-ZDUSSCGKSA-N 312.369 2.158 30 50 DEEA COc1ccc([C@H]2NC(=S)NC(C)=C2C(C)=O)c(OC)c1 9357281 DEZAPWFGQBGPCF-CQSZACIVSA-N 306.387 2.086 30 50 DEEA C[C@H](NC(=O)N1C[C@@H](C)N(CC#N)[C@H](C)C1)c1ccccc1 585137643 MBNKOKDJELITIH-KFWWJZLASA-N 300.406 2.375 30 50 DEEA N#Cc1cc[n+](CC(=O)c2ccc(Br)cc2)cc1 3137004 RXLUANWPUQEGTJ-UHFFFAOYSA-N 302.151 2.491 30 50 DEEA C#CCCS(=O)(=O)Nc1cc2c(cc1Cl)OCCCO2 328597642 IICCVOMUVFBXDT-UHFFFAOYSA-N 315.778 2.266 30 50 DEEA CN(C[C@@H]1CCn2ccnc2C1)C(O)=Nc1ccc(F)cn1 328640085 XDDCLBUQHRFQTM-LLVKDONJSA-N 303.341 2.157 30 50 DEEA N#Cc1ccc(O)c(NC(=O)c2cnc(C3OCCO3)s2)c1 253407765 KJYYQLRTDXAGQW-UHFFFAOYSA-N 317.326 2.018 30 50 DEEA CN(C)c1ccnc(C(=O)N[C@@]2(C#N)CCc3ccccc3C2)c1 190793650 FKUOIADHMCGAIO-IBGZPJMESA-N 320.396 2.329 30 50 DEEA C=CCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1cccc([N+](=O)[O-])c1 450088 JVBROAOLYNZOAG-ZDUSSCGKSA-N 302.286 2.065 30 50 DEEA CN(Cc1c(Cl)cccc1Cl)C(=O)Cn1cnc(C#N)n1 358056771 CJWATDLKKFMDNM-UHFFFAOYSA-N 324.171 2.115 30 50 DEEA N#C[C@H](NC(=O)c1cncnc1)c1ccc(Br)cc1 354891151 YQBGJXBKFLVJOP-LBPRGKRZSA-N 317.146 2.234 30 50 DEEA CC(O)=Nc1ccn([C@@H]2CCN(C(=O)c3csnc3C)C2)n1 328612757 PSKSLRXQIOUJPP-LLVKDONJSA-N 319.390 2.343 30 50 DEEA O=C(C(C1CCC1)C1CCC1)N1CC[C@H](N/C(O)=N/C2CC2)C1 329087715 HLQWKRPUIGSPQT-HNNXBMFYSA-N 319.449 2.470 30 50 DEEA N#Cc1cc([N+](=O)[O-])cnc1N1CCO[C@@H](c2ccccc2)C1 253424868 NYRGGTNFMKTXBQ-OAHLLOKOSA-N 310.313 2.439 30 50 DEEA CCC(CC)c1cn(C[C@H]2CCCN(C(=O)/C=N/OC)C2)nn1 1875323726 QJOLVWNSJOBFFI-YRUBURHZSA-N 321.425 2.053 30 50 DEEA CC(C)[C@H]1N(C)C[C@@]12C[C@@H](O)[C@H](NCc1ccc(C#N)cc1)C2 888097222 FHFUNDWAQDRDSU-NCXUSEDFSA-N 313.445 2.128 30 50 DEEA COC(CCCCN1CCN(c2ccccc2C#N)CC1)OC 1775990318 LNWLGXHHHKHJTL-UHFFFAOYSA-N 317.433 2.469 30 50 DEEA C=C(C)CNC(=O)[C@@H]1N(C(=O)OC(C)(C)C)CC12CCOCC2 585114152 PLPAHFVLBOVKNI-ZDUSSCGKSA-N 324.421 2.095 30 50 DEEA O=C(O)c1cccc(NC(=S)N/N=C/c2ccccn2)c1 126307 HMHKILCAAYJLPV-CXUHLZMHSA-N 300.343 2.100 30 50 DEEA Cc1nc(N(C)CCN(C)C2CCCC2)c(C#N)cc1C(=O)O 1529090462 IUMRNHHVEMHMAJ-UHFFFAOYSA-N 316.405 2.271 30 50 DEEA Oc1ccc(/C=N/n2c(-c3ccco3)n[nH]c2=S)cc1O 1250576 WFYDTDXQHQCOES-VGOFMYFVSA-N 302.315 2.494 30 50 DEEA C=CCc1cc(CN2CCC3(CC2)CNC(=O)C3)ccc1O 65507707 VIEWOIMQUKOXSK-UHFFFAOYSA-N 300.402 2.223 30 50 DEEA N#Cc1ccc(C2CCN(C[C@H](O)c3cccnc3)CC2)nc1 879022912 BSWKURNXZHKOFV-SFHVURJKSA-N 308.385 2.261 30 50 DEEA COc1ccc(C(=O)/C=C/NN2C(=O)c3ccccc3C2=O)cc1 432734 WMBIUVAKCJSRLM-ZHACJKMWSA-N 322.320 2.192 30 50 DEEA Cc1cc(C)c(N=C(O)N2CCNC(=O)[C@H]2CC(C)C)c(C)n1 331234224 KLPMGMCSZLYHRA-CQSZACIVSA-N 318.421 2.399 30 50 DEEA Cc1ccc(F)c(-n2cc(O)c(C(=O)N(C)[C@@H](C)CC#N)n2)c1 343268122 CVPCWNPESBVLPX-NSHDSACASA-N 316.336 2.400 30 50 DEEA Cc1oc(C#N)cc1C(=O)N1CCN[C@H](c2cccc(F)c2)C1 367091375 JLMJEYZDEQHYOG-INIZCTEOSA-N 313.332 2.386 30 50 DEEA CCC1CCC(/N=C(/O)N2CCc3c(ncn(C)c3=O)C2)CC1 328630880 QJMGUAILHDLFSS-UHFFFAOYSA-N 318.421 2.021 30 50 DEEA CC(C)N1CC[C@H](CN2CCN(c3ccc(C#N)cc3)CC2)C1 299794518 KCYSREHGMZUUOS-GOSISDBHSA-N 312.461 2.411 30 50 DEEA CN(C)c1cc(C(F)(F)F)nc(NCc2cncc(C#N)c2)n1 952993159 LUONBWGPDZUKNS-UHFFFAOYSA-N 322.294 2.440 30 50 DEEA C[C@@H]1O[C@H](C)Cc2c(C(=O)N3CCC(C)(C#N)CC3)n[nH]c21 1875293095 BZRPEHNOKQBWAB-MNOVXSKESA-N 302.378 2.198 30 50 DEEA Cc1ccc(CS(=O)(=O)NCc2cncc(C#N)c2)cc1C 1413453361 RRTUXUHMKQQKRN-UHFFFAOYSA-N 315.398 2.190 30 50 DEEA N#Cc1c[nH]ccc1=NC(=O)[C@@H]1C[C@]12CCOc1ccccc12 408514469 VOYPJHMUZWEYNU-KSSFIOAISA-N 305.337 2.054 30 50 DEEA Cc1nnc2n1C[C@H](CNc1nc3c(cc1C#N)CCCC3)C2 1772709827 NRTFWUMGECWHBP-LBPRGKRZSA-N 308.389 2.016 30 50 DEEA N/C(=N\OC(=O)c1cccc(Br)c1)c1cccnc1 4318643 YRLFVVFFLYGSFE-UHFFFAOYSA-N 320.146 2.321 30 50 DEEA O=C1C(Cl)=C(NCCCn2ccnc2)C(=O)c2ccccc21 100244762 SREBQEPGZTUGJM-UHFFFAOYSA-N 315.760 2.392 30 50 DEEA N#Cc1ccc([C@@H](NCCc2c(F)cccc2F)C(N)=O)cc1 115597553 RYDRDRBXVFCZKQ-MRXNPFEDSA-N 315.323 2.195 30 50 DEEA COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cnc[nH]1 20421645 RIOCWNICOOZIDQ-HNNXBMFYSA-N 315.373 2.187 30 50 DEEA COc1ccc(-c2cc(-c3[nH]cnc3C)c(C#N)c(N)n2)cn1 71575226 QBZAMYPBFMRXGC-UHFFFAOYSA-N 306.329 2.305 30 50 DEEA C=CCN1C(=O)S/C(=C/c2ccc(OCC(=O)O)cc2)C1=O 25757129 ORNHIMNQKQIQOO-XYOKQWHBSA-N 319.338 2.372 30 50 DEEA O=C(O)CN(CC1CC1)C1CC(/N=C(/O)C[C@H]2CCCCO2)C1 328648791 USMRMWHDHLWPTI-YMAMQOFZSA-N 324.421 2.230 30 50 DEEA Cc1nnc(NC[C@@H]2CCN(C)[C@H]2c2cccnc2)c(C#N)c1C 328635956 VFKQALMZRYMXSE-RDJZCZTQSA-N 322.416 2.465 30 50 DEEA C=CC(=O)N(Cc1cc(C#N)n(C)c1)CC1(O)CCCCCC1 1875382414 ZVSHMUVQPKAZNN-UHFFFAOYSA-N 315.417 2.497 30 50 DEEA N#CCC(=O)N[C@@]1(C(F)(F)F)CCN(Cc2ccccc2)C1 1615056003 SIKRWEORLKDCMV-AWEZNQCLSA-N 311.307 2.223 30 50 DEEA C=CCC(O)(CC=C)[C@@H](C)NC(=O)CC[C@@]1(CC)CCC(=O)N1 11966890 RQGCWYHFXFTLJS-PBHICJAKSA-N 322.449 2.213 30 50 DEEA CC(C)c1cc(-c2cccc(OCC(N)=O)c2)c(C#N)c(N)n1 67691985 CKHRXMLVGAWNFY-UHFFFAOYSA-N 310.357 2.190 30 50 DEEA Cn1cccc1[C@@H]1COCCN1CCCC1(C#N)CCOCC1 375625837 PYEQGZIXXKDKSQ-KRWDZBQOSA-N 317.433 2.499 30 50 DEEA CCOC(=O)N1c2cc(OC)c(OC)cc2C(=O)/C(=C/N)[C@@H]1C 71769523 BBESKHDUURDXBF-OHMLCJAVSA-N 320.345 2.094 30 50 DEEA N#Cc1c[nH]c(C(=O)N2CCC[C@@H](C(=O)c3ccccn3)C2)c1 426538255 BPGOXGFTKIJAMY-CYBMUJFWSA-N 308.341 2.016 30 50 DEEA C#CCCC1(CCC(=O)N[C@H]2CCc3nc(C)ncc3C2)N=N1 952881411 MVSBMASSEFFPIR-AWEZNQCLSA-N 311.389 2.114 30 50 DEEA C=C[C@@](C)(CCOC)C(=O)Nc1ccc2c(c1)OCC(=O)N2 188326339 PYXYARFRWCPBNG-INIZCTEOSA-N 304.346 2.185 30 50 DEEA CC(C)(C)c1nc2cc(NC(=O)NCC#CCO)ccc2o1 585119353 DIXQHPMGSVDJAA-UHFFFAOYSA-N 301.346 2.243 30 50 DEEA O=[N+]([O-])c1ccccc1/C=N/n1c(S)nnc1C(F)(F)F 2544672 ZEYNACLITBLICX-LHHJGKSTSA-N 317.252 2.376 30 50 DEEA C#CCCC1(CCNC(=O)c2cnc(NC3CC3)s2)N=N1 2325891481 JQVLAYPIBIFQDD-UHFFFAOYSA-N 303.391 2.413 30 50 DEEA C=CCn1cc(CNC[C@@H](O)COC2CCCCC2)c(C)n1 55343187 NMUHMOILBIKXLP-MRXNPFEDSA-N 307.438 2.177 30 50 DEEA CC1(C)CCC[C@]1(O)C/N=C(/O)C[C@H]1CCCS(=O)(=O)C1 329475081 BAZLIUFWQHMYKC-DOMZBBRYSA-N 317.451 2.099 30 50 DEEA Cc1cc(C#N)cc(NC[C@@H]2CC(=O)N(Cc3ccccc3)C2)n1 367425366 DENGILSLZIFWBD-KRWDZBQOSA-N 320.396 2.722 30 50 DEEA CC1(C)C[C@@H]1NC(=O)[C@@H]1CCN(c2ccc(C#N)cc2F)C1 285957504 JDBBOTLCIPEKQZ-DOMZBBRYSA-N 301.365 2.438 30 50 DEEA Cc1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc1 245226536 AVKFOVRIWNSBHF-WBFLLQJSSA-N 306.365 2.382 30 50 DEEA C=CCN(Cc1cnn(C)c1C)[C@@H](Cc1ccccc1)C(=O)O 1875283043 COQVXRFBIFLWRN-KRWDZBQOSA-N 313.401 2.412 30 50 DEEA CO[C@H]1CCN([C@H]2CCC[C@H]2NCc2ccc(F)c(C#N)c2)C1 886082472 DIPHBNBKEWOPSF-JQHSSLGASA-N 317.408 2.429 30 50 DEEA CN1CC[C@@H](C/N=C(/O)[C@H]2CCCOC2)[C@@H]1c1cccnc1 328625069 KJPLCYGJKBXNTF-JYJNAYRXSA-N 303.406 2.458 30 50 DEEA CCc1nsc(SCc2cc(O)n3ncc(C#N)c3n2)n1 120310439 ZAXSMTLYXWEAKT-UHFFFAOYSA-N 318.387 2.013 30 50 DEEA C=CCN1C(=O)CC[C@@H]1CCNCCOc1ccc(F)cc1 12159760 CKMGLRUAAKSBGI-OAHLLOKOSA-N 306.381 2.361 30 50 DEEA N#Cc1cnc(N2CCCC[C@H]2CNC(=O)c2ccccc2)cn1 133464259 HIDVQAIITPBUQW-INIZCTEOSA-N 321.384 2.137 30 50 DEEA C#CCCC1(CCNC(=O)c2cccc(CCC(=O)O)c2)N=N1 2325901188 XJMHPVYYIBCNHY-UHFFFAOYSA-N 313.357 2.399 30 50 DEEA CO[C@H](C)CCC(=O)N1CC[C@H](n2ccc(N=C(C)O)n2)C1 328612744 PQBAAGONFWHJCP-YPMHNXCESA-N 308.382 2.080 30 50 DEEA Cc1ccc(S(=O)(=O)OC2CCC3(CC2)OCCO3)cc1 71770709 OWOKCUXVMOFUSP-UHFFFAOYSA-N 312.387 2.386 30 50 DEEA CN(C)C(=O)[C@@H]1CCCN1Cc1ncc(-c2ccc(C#N)cc2)o1 158729667 VWUDAFDQNMDLSU-HNNXBMFYSA-N 324.384 2.266 30 50 DEEA CCc1noc(CN(CC)Cc2cc(C#CCO)cs2)n1 823086191 WZKKXUBZEOVZFO-UHFFFAOYSA-N 305.403 2.059 30 50 DEEA N#Cc1ccc(O[C@H]2CCOC[C@@H]2NC(=O)C2CC=CC2)cc1 1565513676 PTQQQYQIPWERAM-IRXDYDNUSA-N 312.369 2.177 30 50 DEEA CCOC(OCC)c1ncccc1B1OC(C)(C)C(C)(C)O1 169835820 OILOYJRCMVEUOC-UHFFFAOYSA-N 307.199 2.452 30 50 DEEA in-vitro O=C1c2ccccc2C(=O)N1/N=C/c1ccc([N+](=O)[O-])s1 130806 APIFXZBTAOEJFV-VGOFMYFVSA-N 301.283 2.286 30 50 DEEA O=C(O)C[C@H](CC(F)(F)C(F)(F)C(F)(F)F)C(=O)O 3134012 LSASNNWMPFETSE-GSVOUGTGSA-N 300.126 2.385 30 50 DEEA Cc1cc(C#N)nc(N2C[C@@H](O)C[C@@H]2c2ccc(F)c(F)c2)n1 583616379 LVFSAQFLEKMKTR-SWLSCSKDSA-N 316.311 2.247 30 50 DEEA C=CCn1cc2ccc(NS(=O)(=O)C[C@H]3CCCO3)cc2n1 901966306 MGBSXVULJNJICJ-CQSZACIVSA-N 321.402 2.143 30 50 DEEA CC(O)=Nc1ccn([C@@H]2CCN(C(=O)C[C@@H]3CCCCO3)C2)n1 328612141 OAMIHRUPGKOLDK-KGLIPLIRSA-N 320.393 2.224 30 50 DEEA Cn1cc(CN2CCC[C@]2(CO)Cc2ccccc2)cc1C#N 365347744 UGNBGPVLMRNPTQ-LJQANCHMSA-N 309.413 2.466 30 50 DEEA N#Cc1ccc(N[C@H]2CC(=O)N(Cc3cccc(F)c3)C2)nc1 72138850 YISZYDPRLSQATN-HNNXBMFYSA-N 310.332 2.305 30 50 DEEA C#CCCC1(CCC(=O)NC[C@H](c2ccco2)N(C)C)N=N1 952880536 GNROEYWCGBBUPR-CYBMUJFWSA-N 302.378 2.354 30 50 DEEA N#Cc1ccc(CNC(=O)c2cc(-c3ccccc3)[nH]n2)nc1 781055507 BHJXKQWKKLFNJY-UHFFFAOYSA-N 303.325 2.273 30 50 DEEA CCOC(=O)COc1c(/C=N\OC)cc(Cl)cc1OC 5195590 PKOFAPJSCDQBQR-CHHVJCJISA-N 301.726 2.271 30 50 DEEA CSc1cncc(B2OC(C)(C)C(C)(C)O2)c1C1OCCO1 2325904027 GTRROUFQIUZDSG-UHFFFAOYSA-N 323.223 2.148 30 50 DEEA CCOC(=O)[C@@H]1CCCN(c2ccc([N+](=O)[O-])cc2C#N)C1 6319021 CSEZEUWKFYKQJD-LLVKDONJSA-N 303.318 2.246 30 50 DEEA COC(=O)[C@H]1C(=O)/C(=C/NCc2ccccc2)C(=O)CC1(C)C 100318914 HFQURCREARHTHA-HFBDAHEESA-N 315.369 2.017 30 50 DEEA C=C(C)[C@H]1OCC[C@H]1C(=O)N[C@H]1C[C@H](OCC)C12CCOCC2 253421227 SGSKOTSNVUTBNR-FXUDXRNXSA-N 323.433 2.058 30 50 DEEA N#Cc1cc(F)c(C(=O)NCc2cccc3c2OCO3)c(F)c1 125236797 DCQMKJRUGJNAJJ-UHFFFAOYSA-N 316.263 2.495 30 50 DEEA C[C@@]1(C#N)CCCN(C(=O)CCC(=O)N2CCCCCC2)C1 670454179 SINBEBNJCWSCLZ-KRWDZBQOSA-N 305.422 2.321 30 50 DEEA COc1ccc(/C=C/C(=O)O)cc1B1OC(C)(C)C(C)(C)O1 170007737 JDIPNDCTGWUDOV-VQHVLOKHSA-N 304.151 2.092 30 50 DEEA Cc1nscc1C(=O)[C@H](C#N)c1nnc2n1CCCCC2 184554394 ZLJFYQWCZKNTKT-JTQLQIEISA-N 301.375 2.260 30 50 DEEA CN(C)[C@H]1C[C@H]2C[C@@H](N(C)C(=O)c3cc(C#N)cn3C)C[C@H]2C1 1529106270 MQHZPGOYNUXQNY-GEEKYZPCSA-N 314.433 2.088 30 50 DEEA C=CCCC[C@@H](NCCCS(C)(=O)=O)[C@]1(C)CCCO1 1616041441 SBGJZHMRVAKFFH-CABCVRRESA-N 303.468 2.305 30 50 DEEA N#Cc1nccnc1N1CCC([C@H](O)c2cccs2)CC1 43089001 HPUJXIFQUSJVQU-AWEZNQCLSA-N 300.387 2.360 30 50 DEEA N#Cc1cnc(N2CCCC[C@@H]2CNC(=O)c2ccccc2)cn1 133464476 HIDVQAIITPBUQW-MRXNPFEDSA-N 321.384 2.137 30 50 DEEA CCNCc1ccc([N+](=O)[O-])cc1B1OC(C)(C)C(C)(C)O1 170008658 OOAFYMNZNUOOIX-UHFFFAOYSA-N 306.171 2.004 30 50 DEEA CN1C(=O)[C@]2(CCCN(c3ncccc3C#N)C2)c2ccccc21 72150937 ALQBIVVVCWHOHB-IBGZPJMESA-N 318.380 2.468 30 50 DEEA C[C@H](NC(=O)C1(C#N)CCCC1)c1ccc(OCC(=O)O)cc1 262961449 HZXSECTXSIJYPM-LBPRGKRZSA-N 316.357 2.411 30 50 DEEA COCc1nnc(/N=C(\O)c2cc(=O)[nH]c3ccccc23)s1 31817572 AZGYQFGXPZHJNI-UHFFFAOYSA-N 316.342 2.162 30 50 DEEA N#Cc1cc(C(=O)N2C[C@@H](O)C[C@H]2c2cc(F)ccc2F)c[nH]1 271993629 MIXFEVQXTJNMMR-WFASDCNBSA-N 317.295 2.113 30 50 DEEA CCO[C@H]1C[C@](CO)(NCc2ccc(C#N)cc2F)C1(C)C 186579924 IZFTVVCVCSFWQG-DOTOQJQBSA-N 306.381 2.353 30 50 DEEA C#CCCC1(CCC(=O)Nc2cc(-c3n[nH]c(C)n3)ccn2)N=N1 2325894629 DPLHBXPDMUDXPW-UHFFFAOYSA-N 323.360 2.469 30 50 DEEA CCOC(=O)[C@]1(C#N)C2(CCCCC2)[C@@]1(C#N)C(=O)OCC 294584 AHUDKFQDRMNGNC-HZPDHXFCSA-N 304.346 2.097 30 50 DEEA C=CCN1C[C@@H](C(=O)NCc2ccc3c(c2)CCCC3)CC1=O 952869844 NFPYWPUKVFGAFU-KRWDZBQOSA-N 312.413 2.216 30 50 DEEA CN(CC1CC1)C[C@@H]1CN(c2cccc(F)c2C#N)CCO1 328655609 YNTZSXRQURLSPC-CQSZACIVSA-N 303.381 2.244 30 50 DEEA N#CC[C@]1(O)CCN(C(=O)c2cccc(OC3CCCC3)c2)C1 592840607 QFDCQPYNWNBCTJ-SFHVURJKSA-N 314.385 2.499 30 50 DEEA C#CCCC1(CCC(=O)N[C@H]2CCCC[C@]2(C)C(=O)O)N=N1 2325900725 HIDANZMBOMALDF-WFASDCNBSA-N 305.378 2.492 30 50 DEEA C=CCn1nnc(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)n1 10148966 VXSNXECFLLYBKH-UHFFFAOYSA-N 321.768 2.309 30 50 DEEA C=CCN1CCN(C(=O)[C@H](C)Oc2ccc(C)cc2C)CC1 20357049 ZPFREQGGWCFSQD-INIZCTEOSA-N 302.418 2.401 30 50 DEEA N#Cc1ccc(N2C[C@H]3COc4ccccc4C[C@@]3(CO)C2)nc1 95364266 OLRVWCKASZEVRK-LPHOPBHVSA-N 321.380 2.003 30 50 DEEA CC(C)(COc1ncc(Cl)cc1Cl)NC(=O)[C@H]1CO1 1875372574 ISAVTCCVGUQQCT-SECBINFHSA-N 305.161 2.061 30 50 DEEA CC(C)C(=O)NC1CCN(C(=O)c2ccc(F)c(C#N)c2)CC1 278512032 ARGZBQSVAHBEPT-UHFFFAOYSA-N 317.364 2.074 30 50 DEEA CCC/C(=C1/C(=O)CC(C)(C)[C@H](C(=O)OC)C1=O)N1CCCC1 234642 LBSAEAGBGMLRHJ-ZQHYZAEZSA-N 321.417 2.494 30 50 DEEA biogenic C=CCN(CC=C)C(=O)c1cn(Cc2ccc(OC)cc2)nn1 11932861 SDZBQRLQOUYNLJ-UHFFFAOYSA-N 312.373 2.149 30 50 DEEA Cc1ccc(C(=O)N2CC[C@H](C(N)=O)c3ccccc32)cc1C#N 374143393 MGDIMTFQRXNAAF-INIZCTEOSA-N 319.364 2.486 30 50 DEEA CCc1nc(C#N)cc(N2CCOC[C@H]2Cc2ccccc2)n1 585141516 BARYGQFCJUNYKF-MRXNPFEDSA-N 308.385 2.359 30 50 DEEA C=CCn1c(SCC(=O)O)nc2sc(CC)cc2c1=O 72425 JCFQCYKGYJKHQL-UHFFFAOYSA-N 310.400 2.383 30 50 DEEA CO[C@](C)(/C(O)=N/C1CCN(C[C@@H]2CCOC2)CC1)C1CC1 329672923 SRBICTGQRQUDRJ-GUYCJALGSA-N 310.438 2.259 30 50 DEEA N#CCC[C@@H](C#N)CN1CCCN(c2cncc(F)c2)CC1 253416698 AIYCKDUGLGBWAF-AWEZNQCLSA-N 301.369 2.176 30 50 DEEA C=CCNc1nc(C)c(S(=O)(=O)c2ccc(N)cc2)s1 44124437 ITZVBZDBJVRUOT-UHFFFAOYSA-N 309.416 2.464 30 50 DEEA C=CCNCC[C@@H]1CCC(=O)N1CCc1ccccc1OC 299775036 KKEDIEDPTIQEIL-INIZCTEOSA-N 302.418 2.394 30 50 DEEA N#Cc1sc2cc(Br)ccc2c1S(N)(=O)=O 725343972 BMMKFLRXJDWBQX-UHFFFAOYSA-N 317.189 2.183 30 50 DEEA C=CCN1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O 4012152 HXBXMNCIDQBCHE-UHFFFAOYSA-N 322.364 2.458 30 50 DEEA CC(C)C[C@H](CCO)C/N=C(/O)c1cn(C)nc1[C@@H]1CCOC1 328621246 HPRBHWLXFUJGSC-UONOGXRCSA-N 323.437 2.273 30 50 DEEA CCc1noc([C@@H](C)N2CC[C@@H](n3ccc(N=C(C)O)n3)C2)n1 328624744 KDEWQOUDKHNZHH-ZYHUDNBSSA-N 318.381 2.444 30 50 DEEA C=CC[C@]1(CO)CCCN(C(=O)c2cc(CCC)nn2C)C1 91270628 JKDIJDIIJACMCD-KRWDZBQOSA-N 305.422 2.163 30 50 DEEA C=CC1(C(=O)NC[C@H](C)n2cc(-c3cncs3)nn2)CCC1 1875323504 KEFOSTYXJZSVMO-NSHDSACASA-N 317.418 2.435 30 50 DEEA C#CCCC1(CCC(=O)N[C@@H]2CCN(c3ccccc3)C2=O)N=N1 952882578 VTBMCHNHQRUTBC-OAHLLOKOSA-N 324.384 2.264 30 50 DEEA Cc1c([C@H]2OCC[C@@H]2N/C(O)=N/[C@H](C)c2ccco2)cnn1C 328614865 AMZZTGNYARVCDL-RIEGTJTDSA-N 318.377 2.416 30 50 DEEA O=S1(=O)CCCN1C/C(O)=N/[C@H](c1cccs1)C1CC1 328799312 HBQHDWNEKXIYPM-ZDUSSCGKSA-N 314.432 2.191 30 50 DEEA COCCC(=O)N1CCC(Nc2ncc(C#N)cc2Cl)CC1 268979727 QWORTOGDGDYMKD-UHFFFAOYSA-N 322.796 2.046 30 50 DEEA CN(C)Cc1cc(O[C@H]2CCN(c3ncccc3C#N)C2)ccn1 886028014 PCCATUYLDHPVHP-KRWDZBQOSA-N 323.400 2.068 30 50 DEEA CCc1ncnc(N2CC[C@H](n3ccc(N=C(C)O)n3)C2)c1F 328611331 LGYLKUUSMUCFGK-NSHDSACASA-N 318.356 2.434 30 50 DEEA N#Cc1cc(CN2CCC[C@@H]2[C@@H]2COCC[C@H]2O)ccc1F 331972754 RUTBIGVGEMTRPL-USXIJHARSA-N 304.365 2.059 30 50 DEEA Cc1cc(C#N)nc(N2C[C@H](O)C[C@@H]2c2ccc(F)c(F)c2)n1 583616378 LVFSAQFLEKMKTR-IUODEOHRSA-N 316.311 2.247 30 50 DEEA CC(C)(C)[C@@H](C#N)NC(=O)c1cc(N2CCNC2=O)ccc1F 267450224 FFNYDTPEOYMBGX-CYBMUJFWSA-N 318.352 2.023 30 50 DEEA CCCC/N=C(/O)c1c(NC(=O)[C@@H]2CCCCO2)nc(C)n1C 330856266 TWQFLNMLDIGBGO-LBPRGKRZSA-N 322.409 2.341 30 50 DEEA Cn1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c2ccccc21 245226868 PRLQJYHNFOHEQT-AHGCKNSVSA-N 319.364 2.319 30 50 DEEA C#CCCC1(CCC(=O)N2CCC[C@H](c3nc(C)no3)C2)N=N1 952882405 VIYXKSFTUHOZBB-ZDUSSCGKSA-N 315.377 2.440 30 50 DEEA N#Cc1ccnc(NS(=O)(=O)c2ccc(C#N)cc2Cl)c1 170608321 VPVDRRIOUJZSFD-UHFFFAOYSA-N 318.745 2.279 30 50 DEEA C=C(C)C[C@@H](C)C(=O)Nc1ccc(F)c(S(N)(=O)=O)c1 585128775 NFNWHONUFCOGLU-SECBINFHSA-N 300.355 2.014 30 50 DEEA CN(Cc1ccc(-n2cccn2)cc1)C(=O)c1ccc(C#N)nc1 1506415195 VQGYYJRVIVAVTM-UHFFFAOYSA-N 317.352 2.411 30 50 DEEA Oc1ccc(/C=N/Nc2nncc(-c3ccccc3)n2)c(O)c1 5005961 JJJAMJSAULFZCG-RQZCQDPDSA-N 307.313 2.396 30 50 DEEA C#C[C@H]1CCCN1C(=O)C(=O)N1CCC[C@@H]1c1cccc(F)c1 2325765604 DJIODZKLCPHSIA-JKSUJKDBSA-N 314.360 2.113 30 50 DEEA C=C(C)Cn1ncnc1-c1ccc2nnc([C@H](O)C(C)C)n2c1 2356159533 FUUITFPPZAFBLR-CQSZACIVSA-N 312.377 2.253 30 50 DEEA C=CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccccc1F 4185193 WMHBYEQKCBBWLG-ZDUSSCGKSA-N 306.362 2.348 30 50 DEEA CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)[C@H](C=O)C1 114579787 BYGMEAQCXLANNP-NSHDSACASA-N 314.382 2.042 30 50 DEEA O=S(=O)(O)CCC[N+]1(CC#Cc2ccccc2)CCCCC1 4524659 QRFKUHBGFDJVKE-UHFFFAOYSA-O 322.450 2.317 30 50 DEEA N#Cc1cccc(N[C@H]2CC(=O)N(C3Cc4ccccc4C3)C2)n1 72166699 GTMFNFBSCASCMG-INIZCTEOSA-N 318.380 2.133 30 50 DEEA COc1nccc(N[C@@H](c2ccccn2)[C@H]2C[C@@H](O)C2)c1C#N 223524807 CZZNLPSFIRWQQR-XHBSWPGZSA-N 310.357 2.281 30 50 DEEA C[C@]1(O)CCN(Cc2ccc(-c3ccccc3C#N)o2)C[C@@H]1O 97757880 NZFDXTQCRLDJSB-ROUUACIJSA-N 312.369 2.136 30 50 DEEA COc1ccccc1-c1cnc([C@@H]2CCCN2C(=O)[C@H]2CO2)[nH]1 1875372677 KSEBQWOXLIWMTQ-DZGCQCFKSA-N 313.357 2.148 30 50 DEEA C#CCCC1(CCNC(=O)c2c(C)nn(CC(F)F)c2C)N=N1 1875381008 HBXHCILQSPRVGH-UHFFFAOYSA-N 323.347 2.460 30 50 DEEA C=C(C)Cc1cccc(C(=O)OC)c1OCC(=O)NC1CC1 408525226 PZASLRVJCHIHQM-UHFFFAOYSA-N 303.358 2.249 30 50 DEEA C#CCCC1(CCC(=O)NC(C)(C)c2nc(C)cc(O)n2)N=N1 2325892570 SBBVFIHVYZPSGY-UHFFFAOYSA-N 315.377 2.198 30 50 DEEA CC1=C(C(=O)OCCC#N)[C@H](c2ccccc2Cl)NC(=O)N1 4113705 FNFIPRUVEKGLDI-ZDUSSCGKSA-N 319.748 2.425 30 50 DEEA CCOC(=O)N1c2cc(OC)c(OC)cc2C(=O)/C(=C/N)[C@H]1C 71769526 BBESKHDUURDXBF-FJUNDMEASA-N 320.345 2.094 30 50 DEEA O=[N+]([O-])c1ccc(N/N=C2/CCOC[C@@H]3C[C@H]23)c([N+](=O)[O-])c1 43761488 IMXOTQRSZROVDG-IQJUBKRVSA-N 306.278 2.327 30 50 DEEA COc1ccn2ncc(C(=O)NCc3ccc(CC#N)cc3)c2c1 1875340597 JRXUAOHDRQJSKL-UHFFFAOYSA-N 320.352 2.339 30 50 DEEA C[C@H](NC(=O)COc1ccccc1C#N)c1cc2n(n1)CCCC2 898405001 WXOIYFGMXKWGNZ-ZDUSSCGKSA-N 324.384 2.347 30 50 DEEA C#CC[C@@H](OC(=O)c1cnc2c(c1)ncn2C)c1ccccn1 170605049 LNADFMXJTQDGLM-OAHLLOKOSA-N 306.325 2.285 30 50 DEEA C=C(C)CN(CC)C(=O)NCCN1CCc2ccccc2C1=O 190608324 RCJHWFKODRGUQZ-UHFFFAOYSA-N 315.417 2.293 30 50 DEEA COC[C@@]1(C(=O)OC)CCCCN1Cc1ccc(C#N)cc1 585133399 GYMSRVOSIIINFW-QGZVFWFLSA-N 302.374 2.102 30 50 DEEA C=CCOc1ccccc1CN1C[C@@H]2COCC[C@]2(C(=O)O)C1 1772707629 RSWZUQGRMYSBFM-QAPCUYQASA-N 317.385 2.175 30 50 DEEA NC(=S)N/N=C/c1nc2ccccc2n1Cc1ccccc1 5857226 XIUXTNZSMKXJTQ-VCHYOVAHSA-N 309.398 2.252 30 50 DEEA NC(=O)c1c(NC(=O)C#Cc2ccccc2)sc2c1CCC2 6741424 JPYVKXWXACSVKV-UHFFFAOYSA-N 310.378 2.326 30 50 DEEA COc1nc2ccn(CC[C@@H]3CCCOC3)c(=O)c2cc1C#N 67919803 DHRKDIIHWMWADW-LBPRGKRZSA-N 313.357 2.093 30 50 DEEA Cc1nc(CC2CCN(C(=O)c3ccccc3C#N)CC2)no1 219112928 MMSYRRATSADVPC-UHFFFAOYSA-N 310.357 2.345 30 50 DEEA CC(C)(C(=O)N1CC[C@@](O)(C2CC2)C1)c1cc(F)cc(C#N)c1 370575375 IDNOOJQJTZNLGH-SFHVURJKSA-N 316.376 2.348 30 50 DEEA Cc1ccnc(N2CCN(C)[C@@H](c3nc(C4CC4)no3)C2)c1C#N 284642945 UVAKMGLXXHMNGT-CQSZACIVSA-N 324.388 2.015 30 50 DEEA Cc1cc(C)n(CCCNC(=O)OC(C)(C)C)c(=O)c1C#N 11866577 CMHKVMGKBGXWNS-UHFFFAOYSA-N 305.378 2.252 30 50 DEEA Cc1ccc(NC2=C(NCCO)C(=O)c3ccccc3C2=O)cc1 19954178 YJLAKYOPKSHMMJ-UHFFFAOYSA-N 322.364 2.280 30 50 DEEA Cc1cc(N2CCN(C)CC2)n2c(nc3ccccc32)c1C#N 357689 VNYWJJHYUBPQIA-UHFFFAOYSA-N 305.385 2.419 30 50 DEEA CC(C)(C)S(=O)(=O)/C(C#N)=N/Nc1ccc([N+](=O)[O-])cc1 4001864 XGAXIKJTDMNRSE-RVDMUPIBSA-N 310.335 2.057 30 50 DEEA N#Cc1ccccc1/C=C/C(=O)N1CCN[C@@H](c2cccnc2)C1 374377100 ZFWHOIXHQLMFKK-LKGOPFMKSA-N 318.380 2.140 30 50 DEEA N#C[C@H]1CCC[C@@H]1NC(=O)Nc1c[nH]nc1-c1nccs1 333501072 CTJLQBNRNLOFLJ-BDAKNGLRSA-N 302.363 2.347 30 50 DEEA C/C(=N\Cc1cccc(Cl)c1)c1c(O)[nH]c(=O)sc1=O 225331691 ZQMVLIQCLMCDFL-VIZOYTHASA-N 310.762 2.165 30 50 DEEA CC#CC(=O)N[C@@H]1COc2cc(C(F)(F)F)c(F)cc2C1 1875379245 OTBAUIXMYZWKRY-VIFPVBQESA-N 301.239 2.288 30 50 DEEA CN(Cc1cc(-c2ccccn2)no1)C(=O)c1cc(C#N)c[nH]1 952978042 PNLFBCOMHCNKDS-UHFFFAOYSA-N 307.313 2.209 30 50 DEEA CCOc1cc(Cl)ccc1NC(=O)N1CCN(CC#N)CC1 1310427737 KORNYIPIEDEJRR-UHFFFAOYSA-N 322.796 2.412 30 50 DEEA N#Cc1ccc(NC[C@@H](O)COc2ccc(F)c(F)c2)cn1 301532114 SEDAHWHSJCCRCI-GFCCVEGCSA-N 305.284 2.083 30 50 DEEA C[C@H](Oc1cccc(C#N)c1)C(=O)N1CCO[C@@H]2CCC[C@H]21 230260797 SHQODDRPWPRZKF-APHBMKBZSA-N 300.358 2.105 30 50 DEEA CCCc1nc(CN2CC[C@H](n3ccc(N=C(C)O)n3)C2)no1 328643366 YUXYOKQUAUNAGA-LBPRGKRZSA-N 318.381 2.274 30 50 DEEA C=CCn1cc(CNC(=O)N2[C@H](C)C[C@H]3CCCC[C@H]32)nn1 333447736 XWKNIRWDPWQEFY-UMVBOHGHSA-N 303.410 2.327 30 50 DEEA CCN(CC)CC#CCN1C[C@@](C)(CCC#N)C(=O)C[C@H]1C 248097093 YHKZBZYJJPBKQT-SJLPKXTDSA-N 303.450 2.305 30 50 DEEA CC1(C)OB(c2ccc(CSc3ncn[nH]3)cc2)OC1(C)C 299805416 NEEUWUFYBILCPJ-UHFFFAOYSA-N 317.223 2.396 30 50 DEEA COc1ccc(-c2nnc(S)n2/N=C/c2cccn2C)cc1 1306472 AKXBGZCMRGAQSW-MHWRWJLKSA-N 313.386 2.463 30 50 DEEA O=C(COc1ccccc1)N(O)[C@@H](C[N+](=O)[O-])c1ccccc1 3832515 NWUCDDFSTFQCFT-HNNXBMFYSA-N 316.313 2.301 30 50 DEEA COC(=O)c1c[nH]c2ccc(B3OC(C)(C)C(C)(C)O3)cc12 170007877 GBJXMSNMGSGQFL-UHFFFAOYSA-N 301.151 2.254 30 50 DEEA C[C@@H]1CN(c2ccc(C#N)cn2)CCN1C[C@@H](O)c1ccccc1 229336678 HFWSWSYULWDHEM-CRAIPNDOSA-N 322.412 2.197 30 50 DEEA CN(Cc1ccc(C#CC(C)(C)O)s1)C[C@H]1CCCN1C 670444286 VBKKZPXBLSWYCY-CQSZACIVSA-N 306.475 2.397 30 50 DEEA C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@H](NCC)C2 14745246 ZKESYRIFFVVNSF-AWEZNQCLSA-N 316.449 2.162 30 50 DEEA Cc1c(/C(O)=N/[C@H]2CCO[C@@H]2c2nccn2C)cnn1C(C)C 328616845 CDIVJSXYMJSLME-KBPBESRZSA-N 317.393 2.341 30 50 DEEA N#C[C@@]1(CO)CC12CCN(Cc1cnc3n1CCCCC3)CC2 2325775549 HAIRGILUZMDKPC-GOSISDBHSA-N 314.433 2.098 30 50 DEEA CC1(C)OB(c2cc(C#N)c(C(F)(F)F)cc2N)OC1(C)C 170003846 CPWNMBOXFISPRB-UHFFFAOYSA-N 312.100 2.458 30 50 DEEA COC(=O)c1cc(C#N)c(=O)n(Cc2cccc(F)c2Cl)c1 338540162 MVXHSQATXOQZCV-UHFFFAOYSA-N 320.707 2.347 30 50 DEEA C[C@]1(O)C[C@@H](Nc2nc3c(c(C#N)c2C#N)CCCCCC3)C1 333540458 NTHXXVQMBIEVRH-HEHXSTRBSA-N 310.401 2.809 30 50 DEEA CC(C)(C)c1cc(NS(=O)(=O)c2ccc(C#N)nc2)on1 175651836 GLAOVEPXJIJPGI-UHFFFAOYSA-N 306.347 2.040 30 50 DEEA CCc1cc(N2CCN(Cc3cc(C#N)n(CC)c3)CC2)ncn1 584898114 YYHMTIAHMDBAQW-UHFFFAOYSA-N 324.432 2.054 30 50 DEEA CN=C(NC)NCc1cccc(-c2cccc(C(=O)OC)c2)c1 1875309875 SISFHIGNVNRRRJ-UHFFFAOYSA-N 311.385 2.435 30 50 DEEA CCO[C@H]1C[C@@](CO)(NCc2ccc(C#N)cc2F)C1(C)C 186579889 IZFTVVCVCSFWQG-RDJZCZTQSA-N 306.381 2.353 30 50 DEEA N#Cc1cc(N2CCC[C@@H](n3ccnc3)C2)cc(N)c1[N+](=O)[O-] 587866634 HETKFKKUHYNGAG-GFCCVEGCSA-N 312.333 2.087 30 50 DEEA C=C[C@@H](C)ONC(=O)[C@H](NC(=O)c1ccc(C)cc1)C(C)C 846541174 DTVAKCMXRPDGRU-UKRRQHHQSA-N 304.390 2.372 30 50 DEEA CCn1cc(CNC(=O)Cn2c(C)c(C#N)c3ccccc32)cn1 67840141 QVBLMFVXLIOFEZ-UHFFFAOYSA-N 321.384 2.354 30 50 DEEA O/C(=N/C[C@@H]1C[C@H](F)CN1Cc1nccs1)c1ccccn1 328655409 YJBLFNUCCDTUGF-RYUDHWBXSA-N 320.393 2.455 30 50 DEEA C[C@]1(O)CCOC[C@H]1[C@@H]1CCCN1c1ccc(C#N)cc1F 284460331 CPRCZZIOFQUXLM-QRTARXTBSA-N 304.365 2.454 30 50 DEEA C#C[C@H](C)NC(=O)C(C)(C)S(=O)(=O)c1ccc(Cl)cc1 287877714 NIKCHPGHYAWZAU-JTQLQIEISA-N 313.806 2.030 30 50 DEEA C=CCCC(=O)[C@@H]1CCCN1C(=O)CCNC(=O)OC(C)(C)C 585087867 YTKGHRTXKGZUEN-ZDUSSCGKSA-N 324.421 2.428 30 50 DEEA C=CCOCCCC(=O)NCCN(CC)C(=O)[C@@H](C)CC=C 1875293775 BMWULTONDKBZEQ-HNNXBMFYSA-N 310.438 2.146 30 50 DEEA N#Cc1ccccc1CN1C[C@@H]2CC[C@H](C1)C(=O)N2CC1CC1 247646708 KQCYOLKVJNIWKB-MSOLQXFVSA-N 309.413 2.391 30 50 DEEA CCN(C/C(O)=N/[C@@H](c1nc(C)no1)C1CCOCC1)C1CC1 328615149 XUVDOTXFDIUKPS-OAHLLOKOSA-N 322.409 2.287 30 50 DEEA OC[C@H](CN1CCCCC1)/N=C(/O)c1csc(C2CC2)n1 329169545 JRFJAMCWBABHDR-LBPRGKRZSA-N 309.435 2.172 30 50 DEEA N#Cc1ccc(O[C@H]2CCN(C(=O)c3cc(C4CC4)no3)C2)nc1 367831937 LRZKFBWVUAUTGM-ZDUSSCGKSA-N 324.340 2.112 30 50 DEEA C=C[C@@H]1OCCC[C@H]1NS(=O)(=O)C[C@H]1CCCCC1(F)F 333652198 FDLOOJFKFWASFD-UPJWGTAASA-N 323.405 2.465 30 50 DEEA N#Cc1cccnc1N1CCC[C@H](Cc2nnc3ccccn23)C1 368757248 MDNPRABNRGRLEF-CQSZACIVSA-N 318.384 2.455 30 50 DEEA CO[C@@H]1C[C@@H](c2nc(C3CC3)n[nH]2)N(c2nccc(C)c2C#N)C1 284672426 YUZWVUMRKCIQCZ-OCCSQVGLSA-N 324.388 2.224 30 50 DEEA C=CC[C@@]1(CO)CCCN(S(=O)(=O)c2cccc(F)c2)C1 91351083 GZQQCWQGFFSRKV-OAHLLOKOSA-N 313.394 2.165 30 50 DEEA N#Cc1ccc(Cl)cc1N1C[C@@H](C(N)=O)[C@H](C(F)(F)F)C1 299742463 JJSFCLOSFPMQPO-NXEZZACHSA-N 317.698 2.312 30 50 DEEA NS(=O)(=O)c1ccc(N/C=C\C(=O)c2ccc(F)cc2)cc1 4905332 JKAUEJKKIQTCJJ-KTKRTIGZSA-N 320.345 2.282 30 50 DEEA CC(O)=Nc1ccn([C@H]2CCN(Cc3nc(C4CC4)no3)C2)n1 328618976 FJHKDCAPUGIPMP-LBPRGKRZSA-N 316.365 2.198 30 50 DEEA Cc1nccn1CC1CCN(C(=O)c2ccc(C#N)nc2)CC1 299793085 JMZZEEKTRQLWHH-UHFFFAOYSA-N 309.373 2.011 30 50 DEEA CC(C)N1CC[C@@H](CN2CCN(c3ccc(C#N)cc3)CC2)C1 299794525 KCYSREHGMZUUOS-SFHVURJKSA-N 312.461 2.411 30 50 DEEA C=CCO[C@@H](C)CNC(=O)Nc1cccc(C(=O)NC)c1C 1875252244 NQSAMLPADLTSBV-NSHDSACASA-N 305.378 2.067 30 50 DEEA C[C@H](C#N)C(=O)N1CC(C)(c2nnc(-c3cccc(F)c3)o2)C1 952891258 CQLPOGYSZZKACX-SNVBAGLBSA-N 314.320 2.135 30 50 DEEA C=C[C@](C)(CCOC)C(=O)NCc1noc(-c2ccco2)n1 952992765 FZSPLIMJPRUBAZ-OAHLLOKOSA-N 305.334 2.175 30 50 DEEA Cc1nn(C)c(C)c1[C@H]1OCC[C@@H]1CNc1ccc(C#N)nc1 886080331 XDCOJUJPTNKLSV-DYVFJYSZSA-N 311.389 2.493 30 50 DEEA CC[C@H](CC#N)NC(=O)CC1(CNC(=O)OC(C)(C)C)CC1 408521737 RMAUOBNUCQWQGX-GFCCVEGCSA-N 309.410 2.490 30 50 DEEA COc1ccc(C(=O)N2CCN([C@H]3CC[C@H](C#N)C3)CC2)cc1 278625603 NQCKOTMWCGPDRD-HOCLYGCPSA-N 313.401 2.145 30 50 DEEA O=S(=O)(/N=C(\O)NC1CCCC1)c1ccccc1Cl 186100 JUHBFMAJILMEOE-UHFFFAOYSA-N 302.783 2.475 30 50 DEEA Cc1noc(CCC/N=C(/O)N2CCC[C@@H](C(F)(F)F)C2)n1 330493021 QFJIVJJURYTORJ-SNVBAGLBSA-N 320.315 2.499 30 50 DEEA CCS(=O)(=O)c1ccc(CNc2ccc(C#N)nc2)cc1 225552058 QUEFGEJWSDNYCZ-UHFFFAOYSA-N 301.371 2.359 30 50 DEEA CC(C)S(=O)(=O)c1ccc(C(=O)N[C@H]2CCC[C@@H]2C#N)cc1 331084700 CFBWWXRLXWLZKG-HIFRSBDPSA-N 320.414 2.291 30 50 DEEA CC1(C)OB(c2cccc(C3(C(=O)O)CCC3)c2)OC1(C)C 170004961 POVDSVYLSIDWEB-UHFFFAOYSA-N 302.179 2.492 30 50 DEEA CC(O)=Nc1ccn([C@@H]2CCN(C(=O)[C@H]3CCCS3)C2)n1 328608945 BTAPGTIWMAVDIR-VXGBXAGGSA-N 308.407 2.160 30 50 DEEA CCc1ccc(S(=O)(=O)N/N=C\c2ccc([N+](=O)[O-])o2)cc1 15934347 TVFIOQIZQONSJA-ZROIWOOFSA-N 323.330 2.063 30 50 DEEA CC[C@H](CC#N)NC(=O)[C@@H](CCCC#N)NC(=O)OC(C)(C)C 497189247 FLSGLSQCGNNBTI-CHWSQXEVSA-N 322.409 2.382 30 50 DEEA CC[C@@H](CC#N)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCC1 408521841 PNPFWEHTXMZJQU-STQMWFEESA-N 309.410 2.488 30 50 DEEA C[C@@H](C#N)N(Cn1[nH]c(-c2ccccn2)nc1=S)C1CC1 853546198 KCPSQQXDTLQLCO-JTQLQIEISA-N 300.391 2.337 30 50 DEEA O=C1C[C@H](/C(O)=N/c2ncn[nH]2)CN1c1ccccc1Cl 23142862 BUDFDVMHNFNQQP-QMMMGPOBSA-N 305.725 2.099 30 50 DEEA O/C(C[C@@H]1CCCCO1)=N/[C@H]1CCCN(c2nccnc2O)C1 328656156 ZBFKQUTWLDLQCB-STQMWFEESA-N 320.393 2.067 30 50 DEEA C=CCSc1ccccc1C(=O)NCCN1CCOCC1 72434096 CAHZPLNXGHFBOV-UHFFFAOYSA-N 306.431 2.027 30 50 DEEA N#Cc1ccc(C(=O)N2CCCC[C@@H]2CCn2ccnc2)cn1 222595647 XPCCWWAQQXTNHX-MRXNPFEDSA-N 309.373 2.235 30 50 DEEA CC(=O)c1c(C)nn(CCC(=O)N2CCC[C@@](C)(C#N)C2)c1C 584889776 KFEIOMHLPYUFCH-KRWDZBQOSA-N 316.405 2.245 30 50 DEEA C[C@@H]1CO[C@@H](c2cccc(C(F)(F)F)c2)CN1C(=O)[C@H]1CO1 1875372669 KMIOSHZTMVQYIA-OASPWFOLSA-N 315.291 2.393 30 50 DEEA CCc1ccc2occ(C(=O)N[C@@H]3CCCN(O)C3=O)c2c1 408518770 YZKQTTSOWJPLMH-CYBMUJFWSA-N 302.330 2.105 30 50 DEEA Cc1noc(C)c1CN1CC[C@@H](NC(=O)c2cccc(C#N)c2)C1 169751684 DIDQUUOOPWDURY-MRXNPFEDSA-N 324.384 2.167 30 50 DEEA CCOC(=O)/C(O)=N/c1nnc(CCc2ccccc2)s1 2848431 YKRPPEJZZLDCRD-UHFFFAOYSA-N 305.359 2.474 30 50 DEEA C#CCOc1ccccc1NC(=O)N1CCC[C@@]1(CC)CO 225490831 MTHMENZUBFONOL-KRWDZBQOSA-N 302.374 2.467 30 50 DEEA Cc1ccc2c(c1)N(CC(=O)Nc1ccc(C#N)cc1)C(=O)CO2 10682559 AMWQTJIIQMXSKN-UHFFFAOYSA-N 321.336 2.231 30 50 DEEA Cc1ccc(C#N)c(N2CCN(C)[C@H](c3nc(C4CC4)no3)C2)n1 284492846 JUBYKGKWEAWWCH-AWEZNQCLSA-N 324.388 2.015 30 50 DEEA Cc1cc(N2CCCN(C(=O)c3ccncc3)CC2)cc(C#N)n1 1776002242 NFJKHFPCXGKQPD-UHFFFAOYSA-N 321.384 2.009 30 50 DEEA N#Cc1ccc(N2[C@H]3CC[C@H]2CC(O)(c2ccccc2)C3)nn1 585137878 YFIOUDUQBXIXLC-HOTGVXAUSA-N 306.369 2.367 30 50 DEEA CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)ON1C(=O)CCC1=O 296672 BXFJSNCLAUFKOY-LHLIQPBNSA-N 306.145 2.185 30 50 DEEA CCOC(=O)CNC(=O)c1ccc(C#Cc2ccccc2)cc1 4190055 VHLODUIIEQBSII-UHFFFAOYSA-N 307.349 2.379 30 50 DEEA C=CCNCc1cccc(OC)c1OCC(=O)NC(C)(C)C 6743637 QMRLWMKVIFUMHX-UHFFFAOYSA-N 306.406 2.264 30 50 DEEA N#Cc1c(N)nc2c(c1-c1ccc3nsnc3c1)C[C@H](N)CC2 71388636 MDBMYIPQBINEST-SECBINFHSA-N 322.397 2.023 30 50 DEEA O=C(/C=C/N1C[C@H]2C[C@@H]1CN2c1ccccn1)c1ccccc1O 96032872 INAICWLVUAKEPB-QSTFCLMHSA-N 321.380 2.447 30 50 DEEA in-vitro Cc1nscc1C(=O)[C@@H](C#N)c1nnc2n1CCCCC2 184554375 ZLJFYQWCZKNTKT-SNVBAGLBSA-N 301.375 2.260 30 50 DEEA Cc1ccccc1C(=O)Oc1ccc(/C=N/NC(N)=S)cc1 4261065 XGIAIQKRKSCWMG-VCHYOVAHSA-N 313.382 2.381 30 50 DEEA C=CCC(O)(CC=C)[C@@H](C)NC(=O)CC[C@]1(CC)CCC(=O)N1 11966881 RQGCWYHFXFTLJS-RHSMWYFYSA-N 322.449 2.213 30 50 DEEA C=C[C@@](C)(CC)C(=O)NC1CCN(C(=O)c2ccncc2)CC1 134948826 BTPIIYYLHBGTSS-SFHVURJKSA-N 315.417 2.405 30 50 DEEA COc1ccc(/C(N)=N/OC(=O)Cc2ccccc2OC)cc1 4845520 NFUOEEKPIOSHOC-UHFFFAOYSA-N 314.341 2.110 30 50 DEEA C=C(C)CN1CCN(C(=O)c2cc3ccccc3oc2=O)CC1 54284421 INAWATPIVDULLK-UHFFFAOYSA-N 312.369 2.127 30 50 DEEA Cc1ncsc1C/N=C(/O)[C@H]1CCO[C@@H]1c1cnn(C)c1 328631253 QRUCFGPADGMOBT-WCQYABFASA-N 306.391 2.419 30 50 DEEA C=CCn1c(SC[C@@H]2CCCO2)nnc1C1CCNCC1 426582892 UPGMXYWSCULJFT-ZDUSSCGKSA-N 308.451 2.202 30 50 DEEA Cc1nc2c(n1[C@H]1CCN(c3cnc(C#N)cn3)C1)CCCC2 275507420 XASIEDVEZOSQFK-AWEZNQCLSA-N 308.389 2.183 30 50 DEEA C=CCC[C@H](NC(=O)N1C[C@@H](C)O[C@@H](CO)C1)c1ccccc1 189991632 MWKAZXJXJTXUAG-OIISXLGYSA-N 318.417 2.485 30 50 DEEA N#Cc1ccc2c(c1)CCC[C@H]2NC[C@H]1CCCS1(=O)=O 1616017823 WACZRGLDHNPYAE-GDBMZVCRSA-N 304.415 2.102 30 50 DEEA CCc1nnc([C@]23CCC[C@H]2CN(c2cccnc2C#N)C3)o1 912368417 PMXCZGVEIQSPKB-SJCJKPOMSA-N 309.373 2.457 30 50 DEEA N#Cc1ccc(N2CCN(c3cc(C(F)F)ncn3)CC2)cn1 893703328 NBPCWEMIIULBAU-UHFFFAOYSA-N 316.315 2.007 30 50 DEEA CCc1nn(C)cc1C(=O)N1CCO[C@H](c2cccc(C#N)c2)C1 362654647 ZOHGVBQLFJYJNO-KRWDZBQOSA-N 324.384 2.068 30 50 DEEA CCCC[C@H]1C(=O)N(C)CCN1C(=O)Nc1cccc(C#N)c1 82121169 TZFSSDPNIQPIJU-HNNXBMFYSA-N 314.389 2.423 30 50 DEEA CN1CCC[C@H]1CCNC(=O)c1cccc(C#CC(C)(C)O)c1 823771514 ZMNZRKOFORLEEX-KRWDZBQOSA-N 314.429 2.023 30 50 DEEA N#CC1(CS(=O)(=O)N2CCC[C@@H](CC(F)(F)F)C2)CC1 331931629 GYSKXKJNSDLLSR-JTQLQIEISA-N 310.341 2.284 30 50 DEEA CC(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1ccc(Cl)cc1 19882031 KBTUFFYQUCWPRJ-AWEZNQCLSA-N 322.792 2.186 30 50 DEEA C=C(C)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCC(C)C 79531 GUCPTUSEBWIMEZ-UHFFFAOYSA-N 322.434 2.138 30 50 DEEA Cn1ccc(C(=O)N2CCC(Nc3ccccc3C#N)CC2)n1 585128847 PDBGHQUPALJRAF-UHFFFAOYSA-N 309.373 2.008 30 50 DEEA CCOC(=O)[C@@H]1CCCN(CCOc2ccc(C#N)cc2)C1 6702980 KWTAWXVJXYIKLQ-OAHLLOKOSA-N 302.374 2.212 30 50 DEEA CCCO[C@H]1CCCN(C(=O)c2ccc(C#CC(C)(C)O)o2)C1 1506422931 RUIRPZXPVCSBNW-HNNXBMFYSA-N 319.401 2.433 30 50 DEEA CC(O)=Nc1ccn([C@H]2CCN(C(=O)c3csnc3C)C2)n1 328612758 PSKSLRXQIOUJPP-NSHDSACASA-N 319.390 2.343 30 50 DEEA C=CCN(CC=C)Cc1ccc(C(=O)Nc2ncn(C)n2)cc1 65527662 PYDUKNQDAKRUSA-UHFFFAOYSA-N 311.389 2.241 30 50 DEEA CN(C)C[C@@H]1CCc2ccccc2N1C(=O)c1cc(C#N)cn1C 332025365 IERDMWAZAJLVKF-INIZCTEOSA-N 322.412 2.420 30 50 DEEA COC(=O)C1(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2F)CC1 205642833 YDRHHBLECGETQS-UHFFFAOYSA-N 320.169 2.330 30 50 DEEA COc1ccc([C@H]2OCC[C@@H]2NC(=O)c2cccc(C#N)c2)cn1 275478201 UBHWWVICCSPXLM-DOTOQJQBSA-N 323.352 2.222 30 50 DEEA CCc1csc(Cn2ccc3nc(O)c(C#N)cc3c2=O)n1 67540112 FIOWPJLZAQPQMX-UHFFFAOYSA-N 312.354 2.041 30 50 DEEA COC(=O)c1cnc2ccc(B3OC(C)(C)C(C)(C)O3)cc2c1 170002835 ZCAZNFZFHJVJGE-UHFFFAOYSA-N 313.162 2.321 30 50 DEEA C#CCCC1(CCC(=O)NCc2ccc(-c3nc[nH]n3)cc2)N=N1 2325886273 BEJHJLUMLHIPED-UHFFFAOYSA-N 322.372 2.444 30 50 DEEA CC(C)(C)OC(=O)N[C@H]1CC[C@@H](COS(C)(=O)=O)CC1 116355948 JRZCCUKNNXDEIG-XYPYZODXSA-N 307.412 2.046 30 50 DEEA N#Cc1ccc(N2CC[C@@]3(CNC(=O)C3)C2)c(Br)c1 278606195 AWVGGUPLHLDQAH-CQSZACIVSA-N 320.190 2.037 30 50 DEEA C=CCN1C(=O)/C(=C2\SC(=S)NC2=O)c2ccccc21 1160363 YYAVJARNAUEXMK-KHPPLWFESA-N 302.380 2.078 30 50 DEEA C=C(C)CN(C)C[C@]1(O)CCCN(Cc2ccc(F)cc2)C1=O 12210211 ZSMMQNDDJHZUHO-GOSISDBHSA-N 320.408 2.187 30 50 DEEA C=CCn1cc(CNCCCn2nnc3ccccc32)c(C)n1 55211123 JUERKFRGOFONRL-UHFFFAOYSA-N 310.405 2.302 30 50 DEEA N#Cc1c(NC(=O)CN2CCOCC2)sc2c1CCCCC2 19902591 FCERYEVQWDFLQY-UHFFFAOYSA-N 319.430 2.159 30 50 DEEA Cc1cc(C[C@@H](C)NC(=O)Nc2ccc(F)cc2C#N)n[nH]1 161840734 KYUKAFLDABPHFD-SECBINFHSA-N 301.325 2.482 30 50 DEEA N#CC1(C[C@H](O)Cn2nc(-c3ccccc3F)ccc2=O)CC1 601954422 IZNRQMVUROBEJX-LBPRGKRZSA-N 313.332 2.104 30 50 DEEA C=C1C(=O)O[C@@H]2[C@@H]3O[C@]3(C)CCC=C(C)C[C@@H](OC(C)=O)[C@@H]12 936070082 ODYJJNFWFYUXSS-LFYQSXPISA-N 306.358 2.304 30 50 DEEA biogenic,in-vitro CN1C(=O)N[C@H]2C[C@@]1([C@@H]1CCCO1)Oc1ccc(CC#N)cc12 1875293962 IZQRUHMKLLIONL-QRTARXTBSA-N 313.357 2.107 30 50 DEEA CC[C@H]1[C@H](C)CCN1S(=O)(=O)c1cc([N+](=O)[O-])ccc1C#N 585114914 FGMCUOHQZRAKKJ-MFKMUULPSA-N 323.374 2.276 30 50 DEEA N/C(=N\OC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccn1 13151650 QJAGWMIVTRIBFO-UHFFFAOYSA-N 320.692 2.121 30 50 DEEA C=CCNc1ccc(C(=O)NCC[C@H]2CCCCN2C)cn1 15070346 CRIAKINDFOGEBF-OAHLLOKOSA-N 302.422 2.284 30 50 DEEA CCOC(=O)NC(=O)[C@@H](C#N)/C=N/OCc1ccc(Cl)cc1 4039627 INAGMFWYXNBLDA-CPWFCVNUSA-N 323.736 2.255 30 50 DEEA Cc1cccc(F)c1NC(=O)CNC(=O)c1ccc(C#N)cc1 155624862 FAHJCWKLJCVKGQ-UHFFFAOYSA-N 311.316 2.374 30 50 DEEA CN(C)C(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c(Cl)c1 219467049 QFUBBJAMLAVMIF-UHFFFAOYSA-N 309.602 2.341 30 50 DEEA CC(C)(C)c1ncc(/C=C/C(=O)[C@H](C#N)C(=O)NC2CC2)s1 170645589 HHHUTGIFGHRYDS-SYTKJHMZSA-N 317.414 2.441 30 50 DEEA C#CC1(O)CCN(C(=O)C[C@H](C)Cc2cccc(F)c2)CC1 585128263 XISUCWOLTJHURK-CQSZACIVSA-N 303.377 2.381 30 50 DEEA Cc1cccc(NC[C@@H]2CCCN2C(=O)c2c[nH]c(C#N)c2)n1 371500145 LOWYQDDVBJTFKE-HNNXBMFYSA-N 309.373 2.307 30 50 DEEA N#C[C@H](C(=O)N[C@@H]1CCCc2c(O)cccc21)C1CCNCC1 2325795473 HNRKWDAZLLEOBZ-JKSUJKDBSA-N 313.401 2.025 30 50 DEEA N#Cc1c[nH]c(C(=O)N2CCC[C@@]2(CO)Cc2ccccc2)c1 365024159 BBPMGGRMTANQQY-SFHVURJKSA-N 309.369 2.096 30 50 DEEA CC1(C)OB(c2ccc(C(N)=O)c(C(F)(F)F)c2)OC1(C)C 203587825 ZKDADHLPCZLDMA-UHFFFAOYSA-N 315.100 2.104 30 50 DEEA C=CCN1C(=O)[C@@](O)(CC(=O)c2ccccn2)c2ccccc21 86864 CVOMAUKCVNNUFC-GOSISDBHSA-N 308.337 2.075 30 50 DEEA C=C(C)C(=O)Oc1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 100518047 GEZYWWQZBTZXQN-GVAFMPQTSA-N 323.348 2.480 30 50 DEEA CC(C)CNC(=O)c1ccccc1B1OC(C)(C)C(C)(C)O1 170004606 LRBIVDYAEWZAQG-UHFFFAOYSA-N 303.211 2.372 30 50 DEEA C=CCn1nc(CNc2ccc(Br)cc2)[nH]c1=O 61719678 ZXKPIOFZTPWIBX-UHFFFAOYSA-N 309.167 2.132 30 50 DEEA Cc1ccnc(O)c1/C(O)=N/[C@@H]1CCO[C@@H](c2cncn2C)C1 328628968 OHAJEYGJWZJBNV-DGCLKSJQSA-N 316.361 2.054 30 50 DEEA Cc1cc(N2CCN(C3CC3)[C@@H](C#N)C2)nc(-c2ccccn2)n1 363519922 MQUQMTKDTKBENP-HNNXBMFYSA-N 320.400 2.024 30 50 DEEA C[C@H]1CN(c2ccccc2C#N)C(=O)CN1CCCn1cccc1 426495546 ATGBYBCMTOEQNP-INIZCTEOSA-N 322.412 2.487 30 50 DEEA C#CCN1C(=O)[C@@](O)(CC(=O)c2ccc(C)cc2)c2ccccc21 257276 SGTWCVIKGYYHSZ-HXUWFJFHSA-N 319.360 2.435 30 50 DEEA O=[N+]([O-])c1ccc(N/N=C/c2ccc([N+](=O)[O-])o2)c([N+](=O)[O-])c1 100033229 MQPFQWIWIXAEJE-WUXMJOGZSA-N 321.205 2.450 30 50 DEEA COC(=O)c1occc1CN1CCC[C@]2(CCCCO2)[C@H]1C#N 225730097 HZVVDEOCMUJFDU-RHSMWYFYSA-N 318.373 2.493 30 50 DEEA C#C[C@@H](NC(=O)NCc1ccc(Cn2ccnc2)cc1)C(C)C 252482540 DITPSQGQHWUIMS-QGZVFWFLSA-N 310.401 2.388 30 50 DEEA COc1cc(CNC(=O)C2(C#N)CCCC2)ccc1C(=O)O 237334585 CGUJPEAHFPPVNN-UHFFFAOYSA-N 302.330 2.094 30 50 DEEA C=CCN1CCN(C(=O)c2cccc(-c3cccc(N)n3)c2)CC1 426485611 LPBUICJVOXMGQS-UHFFFAOYSA-N 322.412 2.275 30 50 DEEA CC(=O)N[C@@H]1CN(c2nc(C)ccc2C#N)C[C@H]1c1ccc(C)o1 91494084 RBIKDVLYYNHILZ-HZPDHXFCSA-N 324.384 2.272 30 50 DEEA Cc1c(Cl)cnc(NC[C@H](C(=O)O)C2CCOCC2)c1C#N 863735307 TXKMKEMIMFUSGY-LBPRGKRZSA-N 323.780 2.454 30 50 DEEA Oc1ccc(O)c(/C=N/CC/N=C/c2cc(O)ccc2O)c1 100007426 KQVXRKRRCLZZKX-BEQMOXJMSA-N 300.314 2.047 30 50 DEEA in-vitro C=CCC[C@H](NC(=O)N1C[C@H](C)O[C@@H](CO)C1)c1ccccc1 189991649 MWKAZXJXJTXUAG-UAGQMJEPSA-N 318.417 2.485 30 50 DEEA CO[C@@H]1C[C@@H](c2ncc[nH]2)N(C(=O)c2cccc(CC#N)c2)C1 591682583 JYADREHQTSTXKV-CABCVRRESA-N 310.357 2.078 30 50 DEEA COc1cc(OC)c(F)c(B2OC(C)(C)C(C)(C)O2)c1F 217892995 YXWYLFRLPMCHOV-UHFFFAOYSA-N 300.110 2.281 30 50 DEEA CCOc1ccc(S(=O)(=O)/N=C(\N)c2ccccc2)cc1 12378313 UEKVOQXUKKPDLV-UHFFFAOYSA-N 304.371 2.180 30 50 DEEA CN1CC[C@@H](C/N=C(/O)c2ncccc2O)[C@@H]1c1cccnc1 328632724 SBPNUIVQLLTDLN-BBRMVZONSA-N 312.373 2.180 30 50 DEEA CCCC(=O)[C@H]1C(=O)[C@H](C(=O)OC)C(C)(C)C/C1=N\OCC 100319546 WULKMVHJDWOWAT-SUDGVTIPSA-N 311.378 2.153 30 50 DEEA O=C(O)CCCCC(=O)CC[C@H]1C=CC(=O)[C@@H]1CCC(=O)O 71789391 HYPIFMOQVFWSBF-WCQYABFASA-N 310.346 2.217 30 50 DEEA in-vitro CN(C)c1cnc(/C(O)=N/[C@H](CCO)C2CCCCC2)cn1 330751587 ILISOQXCLXZORC-CYBMUJFWSA-N 306.410 2.179 30 50 DEEA CCOC[C@H]1CCCN1C(=O)c1ccc(C#CC(C)(C)O)cc1 65380841 CPTWLUQOIPRISX-QGZVFWFLSA-N 315.413 2.450 30 50 DEEA Oc1ccc(/C=N/n2c(S)nnc2C(F)(F)Cl)cc1 2789672 IQUOXPYJSFJFTM-LHHJGKSTSA-N 304.709 2.443 30 50 DEEA N#Cc1ncccc1NCC(=O)N[C@H]1CCOc2ccccc21 377998133 ZSKFKRAKMHAASB-ZDUSSCGKSA-N 308.341 2.005 30 50 DEEA CCOc1ccccc1CN(C)C(=O)C1(C#N)CCOCC1 171763355 NCYOYKZMSKFEPF-UHFFFAOYSA-N 302.374 2.364 30 50 DEEA C[C@@H]1O[C@H](C)Cc2c1nn(C)c2C(=O)NCc1cccc(C#N)c1 1857528219 PRZMFFVJFPASMA-NEPJUHHUSA-N 324.384 2.244 30 50 DEEA C#CCCC1(CCC(=O)N(CCCO)Cc2ccncc2)N=N1 2325892380 LIOWHJJBXQYAGA-UHFFFAOYSA-N 314.389 2.148 30 50 DEEA O=C1Nc2ccccc2N[C@H]1[C@@H]1OC(c2ccccc2)=CC1=O 100838721 VWSXFUINYBNAIR-DLBZAZTESA-N 306.321 2.428 30 50 DEEA C=CCN1CCN(C(=O)COc2ccc(F)c(Cl)c2)CC1 20160900 YAMSBKDKRMLPFA-UHFFFAOYSA-N 312.772 2.188 30 50 DEEA CCc1ccc(S(=O)(=O)N/N=C\c2ccccc2O)cc1 17031061 RKGWFBAOQVFNRJ-WJDWOHSUSA-N 304.371 2.267 30 50 DEEA C=CCN[C@@H]1CCc2c(c(C(=O)N3CCCCC3)nn2CC)C1 14742889 HXCOFQOFEOBCEL-CQSZACIVSA-N 316.449 2.162 30 50 DEEA C[C@@H]1C(C#N)(C#N)[C@@]2(C#N)C(=N)O[C@@]1(C)O[C@H]2c1ccncc1 245235423 JZFFCGJCFRUNOP-PNEXNCLXSA-N 307.313 2.056 30 50 DEEA Cc1ccc(C(=O)N2CCC[C@@](C)(C#N)C2)cc1OCCCN 299791071 DFZDKYRZDLFLGQ-SFHVURJKSA-N 315.417 2.489 30 50 DEEA CCCCCCCN1CCN(C(=O)CCc2cn[nH]c2)CC1 952985252 ACOKIXZXSCBIQR-UHFFFAOYSA-N 306.454 2.457 30 50 DEEA CC[C@@H](CC#N)NC(=O)c1nc2n(c1Br)CCC2 585089513 SMXOKJMEBRPPOJ-QMMMGPOBSA-N 311.183 2.014 30 50 DEEA COc1cccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)c1O 437853 VWXIYSANVHVOTF-MHWRWJLKSA-N 320.370 2.022 30 50 DEEA N#Cc1ccccc1CONC(=N)[C@@H]1CC(Br)=NO1 1616036700 SRYJLULOADJTMS-JTQLQIEISA-N 323.150 2.054 30 50 DEEA CO[C@H]1CC[C@@H]1CC(=O)N1CCN(c2ccc(C#N)cc2)CC1 2325804828 UUDPENWIHLZMLJ-WBVHZDCISA-N 313.401 2.022 30 50 DEEA C=CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)C(C)=O 6729888 JTJQJZDHIMXQLS-UHFFFAOYSA-N 317.345 2.288 30 50 DEEA Cc1nc([C@@H]2CCCN2/C(O)=N/[C@H]2CCCc3c[nH]nc32)no1 329364743 HZSMQLWBXWILPB-RYUDHWBXSA-N 316.365 2.230 30 50 DEEA N#Cc1ccccc1S(=O)(=O)N1CCC[C@@H](OCC2CC2)C1 368784095 PWGPEAXYTHHQKW-OAHLLOKOSA-N 320.414 2.138 30 50 DEEA C=CCN1CCC(Nc2ccc3nnc(C(F)F)n3n2)CC1 269014425 BKDFMQYLUJBERR-UHFFFAOYSA-N 308.336 2.124 30 50 DEEA Cc1nnc([C@H]2C[C@@H](O)CN2c2ccc(C#N)c(Cl)c2)o1 1775957103 CQCALSMHPDNPQP-DGCLKSJQSA-N 304.737 2.215 30 50 DEEA COC(=O)C1=C(C)N/C(=C/c2cccc(Br)c2)C1=O 4095434 LBAFKSUMTCIVPY-YRNVUSSQSA-N 322.158 2.409 30 50 DEEA N#Cc1ccc2c(c1)CN(C(=O)N[C@H]1CCC[C@@H](C(=O)O)C1)C2 2325778111 ABXHPLFGSYPTKF-DOMZBBRYSA-N 313.357 2.227 30 50 DEEA C#C[C@H]1CCCC[C@H]1OS(=O)(=O)c1cccc([N+](=O)[O-])c1 3106338 LZFVJNIEJMFGTK-SMDDNHRTSA-N 309.343 2.492 30 50 DEEA C=CCN1CCN(S(=O)(=O)c2cc(C)c(C)cc2C)CC1 252509137 YCYZZRLLQNCIAS-UHFFFAOYSA-N 308.447 2.104 30 50 DEEA Cn1c(O)nnc1[C@@H]1[C@@H](C2CC2)CCN1c1ccc(C#N)cc1 1875400434 ZSVUFPSWVUGFGE-CABCVRRESA-N 309.373 2.370 30 50 DEEA COc1cccc(N/C(O)=N/S(=O)(=O)c2cccs2)c1 71769444 XKSXNGLCVUMBFB-UHFFFAOYSA-N 312.372 2.472 30 50 DEEA CC(C)OC[C@H]1CN(C(=O)c2cc(C#N)ccc2Cl)CCO1 367676564 XHCFANQTIHEQQB-CYBMUJFWSA-N 322.792 2.478 30 50 DEEA C/C(=N/Nc1ccc(C(=O)O)cc1)c1ccc(O)c(O)c1O 3909050 GJPJUKYQGUSUOO-PXNMLYILSA-N 302.286 2.338 30 50 DEEA COC(=O)c1cc(N)c(Cl)cc1B1OC(C)(C)C(C)(C)O1 170003181 IJFQXNLSCCXYSQ-UHFFFAOYSA-N 311.574 2.008 30 50 DEEA N#CC1(C(=O)N2CCC[C@@H](N3CCCCC3=O)C2)CCCCC1 377669381 LFVJRXVGKHAIPE-OAHLLOKOSA-N 317.433 2.464 30 50 DEEA C#CCCC1(CCC(=O)N2C[C@H](C(N)=O)Cc3ccccc32)N=N1 952881618 OSLOFMUODJUFHI-CQSZACIVSA-N 324.384 2.033 30 50 DEEA COC(=O)C1=C(C)N/C(=C/c2ccc(Br)cc2)C1=O 4094611 WQWSJFRYYFKMAG-YRNVUSSQSA-N 322.158 2.409 30 50 DEEA CCc1nc(C#N)cc(N2CCOC[C@@H]2Cc2ccccc2)n1 585141515 BARYGQFCJUNYKF-INIZCTEOSA-N 308.385 2.359 30 50 DEEA COc1cccc(Cn2nc(CC#N)cc(C(F)(F)F)c2=O)c1 225553043 SNCNJAWUKNXQSB-UHFFFAOYSA-N 323.274 2.385 30 50 DEEA C=CCN1CCN(C(=O)[C@H](CC)Oc2ccc(F)cc2)CC1 20572956 OOPNSHVLRFAJEH-INIZCTEOSA-N 306.381 2.313 30 50 DEEA C=CCN(CC=C)S(=O)(=O)c1ccc2nc(N)sc2c1 1078657 FAOVPQBPENHOBU-UHFFFAOYSA-N 309.416 2.241 30 50 DEEA COC[C@@H](O)CNC(=O)c1cccc(-c2ccc(C#N)cc2C)c1 299783589 WVYJRRAFCROWPM-KRWDZBQOSA-N 324.380 2.271 30 50 DEEA C#CCCC1(CCC(=O)N2CC(C)(C)O[C@@]3(CCOC3)C2)N=N1 952882888 YWLMPSLICIBLLT-INIZCTEOSA-N 319.405 2.139 30 50 DEEA COc1cc(C#N)ccc1CN[C@]1(CO)CCc2ccccc21 305750424 YMGSEAWPQAYZEH-IBGZPJMESA-N 308.381 2.490 30 50 DEEA Cc1c[nH]ccc1=N/C(O)=N/[C@H]1CCCO[C@@H]1c1ccncc1 328641878 YEGNBVTVBCXWNB-JKSUJKDBSA-N 312.373 2.453 30 50 DEEA N#Cc1ccccc1N1CCC[C@@H](N=c2cc[nH]cc2C#N)C1 368416240 IQWLSZREYSDWLW-MRXNPFEDSA-N 303.369 2.328 30 50 DEEA CC(=O)N1CC[C@@H](NC(=O)c2cc(C#N)cn2C)c2ccccc21 368442659 PQHMJOHMMGYWMO-OAHLLOKOSA-N 322.368 2.124 30 50 DEEA CC[C@@H](CC#N)NC(=O)CC1(CNC(=O)OC(C)(C)C)CC1 408521738 RMAUOBNUCQWQGX-LBPRGKRZSA-N 309.410 2.490 30 50 DEEA CNc1cc(N2CCC[C@H]2CNc2nc(C)ccc2C#N)ncn1 161212118 MAIXSPDTZOGJMF-AWEZNQCLSA-N 323.404 2.174 30 50 DEEA COc1ccc(C#CC(=O)N2CC(C)(C)[C@@H](O)C2(C)C)cc1 2325786599 FKXYZCIIEWLNMQ-MRXNPFEDSA-N 301.386 2.055 30 50 DEEA C=CCN1C(=O)[C@](O)(CC(=O)c2ccc(N)cc2)c2ccccc21 85908 UXRFJQBBWCHXAN-IBGZPJMESA-N 322.364 2.262 30 50 DEEA N#Cc1c(-c2cccc(OCC(N)=O)c2)cc(C2CCC2)nc1N 67820704 CILFIQQKYAPYBN-UHFFFAOYSA-N 322.368 2.334 30 50 DEEA CN1CCN(Cc2ccccc2C#N)C[C@@H]1c1nc(C2CC2)no1 285664570 YQFYRJAETWJYJB-MRXNPFEDSA-N 323.400 2.307 30 50 DEEA CN(Cc1ccc(C#CC(C)(C)O)cc1)C[C@H]1CCCN1C 670446873 WGFOQAPQQAMCKR-GOSISDBHSA-N 300.446 2.335 30 50 DEEA C#CCCC1(CCC(=O)NCC2C[C@@H]3CC[C@H](C2)N3C)N=N1 952880226 DLEOZOQPJGQEHF-GOOCMWNKSA-N 302.422 2.331 30 50 DEEA Cc1nc(S(=O)(=O)N(CC#N)C2CC2)c(-c2ccccc2)o1 952992553 NRQKIYIVTWVMJJ-UHFFFAOYSA-N 317.370 2.327 30 50 DEEA CC(C)(C)OC(=O)N[C@H](CC(=O)O)Cc1ccccc1C#N 2575659 HBMUTHPYXNFHBB-ZDUSSCGKSA-N 304.346 2.469 30 50 DEEA in-vitro CN(C)C(=O)C[C@@]1(O)CCCN(c2ccc(Cl)cc2C#N)C1 591618798 UZEPIAWRBPDTRU-INIZCTEOSA-N 321.808 2.021 30 50 DEEA C/C(=N/Nc1ccc(C(=O)O)cc1)c1nnc2cc(C)nn2c1C 4738365 NTKINYKDYVZSAU-YVLHZVERSA-N 324.344 2.275 30 50 DEEA CCCCCCN/C=C1/C(=O)CC(C)(C)[C@@H](C(=O)OC)C1=O 101361816 BSNODGMEJXQZST-XMXAVACDSA-N 309.406 2.398 30 50 DEEA CCOC(=O)c1ccc(C#N)c(B2OC(C)(C)C(C)(C)O2)c1 170007056 BGUQZJGZONTJGU-UHFFFAOYSA-N 301.151 2.034 30 50 DEEA CCOC(=O)[C@](C)(/N=C(/O)c1cscn1)c1cccnc1 328595099 KVSIBOHXCRAFPU-CQSZACIVSA-N 305.359 2.321 30 50 DEEA CN(Cc1nc[nH]n1)/C(O)=N/[C@@H]1CCOC2(CCCCC2)C1 328893634 VCYVAOWWMPJLSA-GFCCVEGCSA-N 307.398 2.032 30 50 DEEA CCC(CC)(NS(=O)(=O)c1ccc(C#N)nc1)C(F)(F)F 584908922 YJCGDBGRVHRXAW-UHFFFAOYSA-N 321.324 2.353 30 50 DEEA C=CCN(Cc1cccc(OC)c1)Cc1cc(O)nc(O)n1 1506428390 OWFCAQBJMGWJKA-UHFFFAOYSA-N 301.346 2.085 30 50 DEEA CC1(C)OB(c2cccc(NC(=O)NC3CC3)c2)OC1(C)C 205152046 ACKDOJJTBQCPSH-UHFFFAOYSA-N 302.183 2.270 30 50 DEEA Cc1cccc(NC[C@H]2CCCN2C(=O)c2c[nH]c(C#N)c2)n1 371500146 LOWYQDDVBJTFKE-OAHLLOKOSA-N 309.373 2.307 30 50 DEEA C#CCCC1(CC(=O)Nc2ccc3c(c2)CCN3C(C)=O)N=N1 2325900115 LIKAUMVXLKHNGE-UHFFFAOYSA-N 310.357 2.500 30 50 DEEA CCOc1ccc(-c2nc(C#N)c(N3CCN(C)CC3)o2)cc1 4223025 OYAJGXDSVFXBGY-UHFFFAOYSA-N 312.373 2.364 30 50 DEEA Cn1cc([C@H]2OCCC[C@@H]2NCc2cc(C#N)cs2)cn1 328632887 LOCILDVPFUUXCR-LSDHHAIUSA-N 302.403 2.363 30 50 DEEA Cc1n[nH]cc1C/N=C(/O)[C@H]1CCO[C@@H]1c1c(C)nn(C)c1C 328614092 VGEOUYWHEITJEE-ZFWWWQNUSA-N 317.393 2.303 30 50 DEEA Cc1ccc(C#N)c(N2CC[C@@]3(C2)C(=O)Nc2ccccc23)n1 375309872 PJFINTKOCBLUAC-SFHVURJKSA-N 304.353 2.362 30 50 DEEA C=C[C@H](C)NC(=S)NNc1nc(SC)ncc1Cl 5671431 FNUVRUPYZWSHIS-LURJTMIESA-N 303.844 2.217 30 50 DEEA C#CCCC1(CCC(=O)N2CC[C@]3(C(=O)O)CCC[C@H]23)N=N1 2325901259 ZUFHWLALFFMBFZ-SWLSCSKDSA-N 303.362 2.198 30 50 DEEA C=CCn1cc(CN(C)Cc2nc(-c3ccncc3)no2)c(C)n1 55403899 IUOQQXRUCVLRMT-UHFFFAOYSA-N 324.388 2.455 30 50 DEEA CCCOc1cc(B2OC(C)(C)C(C)(C)O2)cc(C(=O)O)c1 170006368 WGNCNSOQXMBBFA-UHFFFAOYSA-N 306.167 2.473 30 50 DEEA COc1ccccc1OC1CN(C(=O)c2ccc(C#N)cc2)C1 92078847 DXPSEZIJIQGPAW-UHFFFAOYSA-N 308.337 2.470 30 50 DEEA C[C@H](NC(=O)C1(C#N)CCOCC1)c1cnn(-c2ccccc2)c1 299773776 DSODREDVQJUFKI-AWEZNQCLSA-N 324.384 2.370 30 50 DEEA OC1CCN(C(=NCCOCC2CCCC2)NC2CCC2)CC1 1875345220 WERXXSVYOSKIBL-UHFFFAOYSA-N 323.481 2.148 30 50 DEEA CCC[C@@H]1C[C@@H]1N/C(=N/C)N1CCC(OC[C@@H]2CCCO2)CC1 86796283 JCCZRAOSJNQZLW-PVAVHDDUSA-N 323.481 2.410 30 50 DEEA C#CCN(CC(=O)O)Cc1cnn(Cc2ccccc2Cl)c1 1615553240 RIGAKNCYGXOCKE-UHFFFAOYSA-N 317.776 2.105 30 50 DEEA COC(=O)C(C)(C)c1cccc(B2OC(C)(C)C(C)(C)O2)c1 203653934 OIPOWPNOZBLYLW-UHFFFAOYSA-N 304.195 2.436 30 50 DEEA O=C(COc1ccc(/C=N/n2cnnc2)cc1)Nc1ccccc1 2325732012 ZQOMLPZRUBHQDQ-KEBDBYFISA-N 321.340 2.178 30 50 DEEA Cc1ccc(S(=O)(=O)O[C@@H]2CCCC[C@H]2O[N+](=O)[O-])cc1 4800635 JCTMIUYRHYCHTH-CHWSQXEVSA-N 315.347 2.220 30 50 DEEA CC1(C)OB(c2cccc3[nH]cc(CC(=O)O)c23)OC1(C)C 170007031 QRYCGXPVIMOCFR-UHFFFAOYSA-N 301.151 2.094 30 50 DEEA C[C@@H](Oc1ccc(C#N)cc1)C(=O)N1CCN2CCCC[C@H]2C1 248383015 YXFPHKVQJWOYKO-ZBFHGGJFSA-N 313.401 2.022 30 50 DEEA COc1ccc(OC)c2c1CN(c1ccc(C#N)nc1)C[C@@H]2O 267360523 HZNRCYUIBPUKAY-AWEZNQCLSA-N 311.341 2.024 30 50 DEEA C=CCNC(=O)[C@@H](C)N(C)Cc1nc2cc(Cl)ccc2[nH]1 244874920 XJOIHMJGAQKGPR-SNVBAGLBSA-N 306.797 2.339 30 50 DEEA C[C@H](NC(=O)c1ccc(C#N)nc1)c1nncn1C1CCCC1 244874440 XBHGEGLROSWLHJ-NSHDSACASA-N 310.361 2.151 30 50 DEEA Cc1noc([C@H]2CCN(Cc3cn4ccccc4c3C#N)C2)n1 583619813 KDKQZHNYVAPUTK-ZDUSSCGKSA-N 307.357 2.492 30 50 DEEA C#CCCC1(CCC(=O)NC[C@H]2C[C@H]3CC[C@H]2N(C)C3)N=N1 2325892303 IFGKZYQVMQSPOX-RBSFLKMASA-N 302.422 2.189 30 50 DEEA C=CCNC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1 2910309 SSLQAABPGYXSIH-UHFFFAOYSA-N 306.321 2.403 30 50 DEEA CC(=O)C1=C(C)Nc2sc(C(N)=O)c(N)c2[C@H]1c1ccco1 6682015 SVJGGNYIKBPFGZ-JTQLQIEISA-N 317.370 2.443 30 50 DEEA C=CCc1cccc(OC)c1OCCCN1CCN(C)CC1 20118432 SAORZERUTIYZSX-UHFFFAOYSA-N 304.434 2.440 30 50 DEEA N#Cc1cnn(C(=O)[C@@H]2CCN(c3ccccc3Cl)C2)c1N 289840988 BRIPGOJWXUEPOD-SNVBAGLBSA-N 315.764 2.157 30 50 DEEA N#Cc1cnc(NC[C@@H]2CCCN(C3CCCCC3)C2)nc1N 826799230 UCCQCZAFTCNGOA-ZDUSSCGKSA-N 314.437 2.387 30 50 DEEA N#Cc1cc2n(n1)CCN(C(=O)CCCc1ccc(F)cc1)C2 584884184 IMZRSJYURAZOSO-UHFFFAOYSA-N 312.348 2.259 30 50 DEEA CCOC(=O)/C(=N/Nc1cccc(C)c1)c1csc(N)n1 4159293 GGOIITPOENQNDB-LDADJPATSA-N 304.375 2.413 30 50 DEEA CCCCCCCCNC(=O)N1C[C@H]2CNC[C@@]2(CN(C)C)C1 1772705284 GKMLJFQSYMLMDN-SJLPKXTDSA-N 324.513 2.140 30 50 DEEA C=CC[C@@H](CC)NC(=O)c1c(C)nn(C)c1-n1ccnc1C 343772260 QMMBCKNOXYCZKJ-CYBMUJFWSA-N 301.394 2.307 30 50 DEEA Cn1ccnc1[C@@H]1OCCC[C@H]1CNC(=O)C#CC(C)(C)C 858008750 XPVATBZMWZSLSU-DZGCQCFKSA-N 303.406 2.054 30 50 DEEA C=CCNC(=O)CCc1nc(-c2ccccc2OCC)no1 4488219 UIVLBMZBPUFWOU-UHFFFAOYSA-N 301.346 2.370 30 50 DEEA CC(O)=Nc1ccn([C@H]2CCN(CCOCC(F)(F)F)C2)n1 328618729 DZKOEOLQBCUJRW-NSHDSACASA-N 320.315 2.317 30 50 DEEA CC1(C)OB(c2ccc(C3(C(=O)O)CC3)cc2F)OC1(C)C 169978492 LHIZEFZZPHIOAV-UHFFFAOYSA-N 306.142 2.241 30 50 DEEA C=C1[C@H](NC(=O)CC[C@@H]2C[C@H](C(=O)O)CO2)C[C@H]2C[C@@H]1C2(C)C 2325775282 RYXAIXQZFWQZEO-VYDRJRHOSA-N 321.417 2.363 30 50 DEEA C[C@H]1CN(CC(=O)N[C@](C)(C#N)C2CC2)c2ccc(F)cc2O1 252476784 BJAMAHHBHPSMFH-APPDUMDISA-N 317.364 2.221 30 50 DEEA CC(=O)N1C[C@H](Nc2ncccc2C#N)CC[C@H]1C(F)(F)F 886039204 WSWBGYPWFIHPIT-NEPJUHHUSA-N 312.295 2.307 30 50 DEEA N#Cc1ccc(Br)nc1N1CC[C@@H](N2CCCC2)C1 1339560418 APKQKNUZWDTGEP-GFCCVEGCSA-N 321.222 2.390 30 50 DEEA C#C[C@@](C)(CC)OC[C@H](O)CN1C(C)(C)CC(O)CC1(C)C 12421468 UPMWKRCNVAHMBF-QAPCUYQASA-N 311.466 2.180 30 50 DEEA Brc1cccc(OCC#CCN2CCOCC2)c1 16623845 LFBFWVQEAGJAGF-UHFFFAOYSA-N 310.191 2.164 30 50 DEEA Cc1ccc(-c2cnc(N3CCC[C@@H](O)C3)nc2)cc1CC#N 600795231 WAJIKZGNHRKSDO-QGZVFWFLSA-N 308.385 2.479 30 50 DEEA COc1cc(C#N)ccc1CN(C)C[C@@H]1CCc2nccn2C1 614779694 FNIIMWWOQAUNKN-HNNXBMFYSA-N 310.401 2.458 30 50 DEEA C#CCCC1(CCNC(=O)C2([C@@H]3CCCNC3)CCC2)N=N1 2325900648 DAGCXPKNUVUFBG-CQSZACIVSA-N 302.422 2.238 30 50 DEEA CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C[n+]1cccc(C(N)=O)c1 4714717 OYBMWAADGKMVPE-VNQPRFMTSA-O 319.425 2.077 30 50 DEEA N#Cc1ccnc(N2CCCn3nc([C@@H](O)C4CC4)cc3C2)c1 219672008 PJWBJTSKLSBPEP-KRWDZBQOSA-N 309.373 2.003 30 50 DEEA C[C@H]1c2ccccc2CCN1Cc1cc(O)n2ncc(C#N)c2n1 1459633386 KAFAIUDJLOBEPE-LBPRGKRZSA-N 319.368 2.426 30 50 DEEA C=CCNC(=O)N[C@H]1CC(=O)N(Cc2cccc3ccccc23)C1 12297216 UMJQKXZJGTUPHG-INIZCTEOSA-N 323.396 2.426 30 50 DEEA O=C(c1cnccn1)N(CC#Cc1ccccc1)C[C@@H]1CCCO1 19741445 QAJWTJNMSCIGAF-KRWDZBQOSA-N 321.380 2.150 30 50 DEEA C/C(O)=N/[C@@]1(c2noc(C)n2)CCN(c2ccc(C#N)cc2)C1 328610727 IZGRGWPKUZFYBR-INIZCTEOSA-N 311.345 2.332 30 50 DEEA N#CC1(C#N)[C@H]2C=C[C@H]3C(=O)[C@H]2[C@H](c2ccccc23)C1(C#N)C#N 216379253 XHBKPFKUYZMYPO-QXSJWSMHSA-N 310.316 2.319 30 50 DEEA CSC1(C(=O)N2CCO[C@@H](c3cccc(C#N)c3)C2)CC1 373719189 KWWQZOAQAREIPF-CQSZACIVSA-N 302.399 2.354 30 50 DEEA C[C@]1(O)CCCC[C@@H]1[C@@H]1CCCN1C(=O)c1ccnc(C#N)c1 285438336 ISOGYEXHRMNCQU-RYRKJORJSA-N 313.401 2.499 30 50 DEEA CCO[C@H]1CCCN([C@H]2CCN(c3ccc(C#N)cc3)C2=O)C1 609633489 ASLFUHFRWJKANX-IRXDYDNUSA-N 313.401 2.164 30 50 DEEA CCN(CCN1CCCCC1)Cc1cc(C#CCO)cs1 823086184 QDRSWYJQRYUHIB-UHFFFAOYSA-N 306.475 2.400 30 50 DEEA COc1cc(NC(=O)[C@H](C)OC[C@@H]2CCCO2)c(F)cc1C#N 585128134 SXDRDOYMLBRFPK-JQWIXIFHSA-N 322.336 2.229 30 50 DEEA C=C(C)CNC[C@]1(O)CCCN(Cc2cccc(C)c2)C1=O 12429426 DHIWGTYXAHNGBF-GOSISDBHSA-N 302.418 2.014 30 50 DEEA Cc1cc(C)nc(N2CCN(c3nc(C)cc(C)c3C#N)CC2)n1 20591081 FHWVZMXSFJWQKQ-UHFFFAOYSA-N 322.416 2.304 30 50 DEEA C=CCNC(=O)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1 2944636 QUOPBQBZDVONDD-JTQLQIEISA-N 323.190 2.104 30 50 DEEA Cc1cc(N2CCC[C@H](CN3CCOCC3)C2)nc(C)c1C#N 2356169965 OFSKIOIFDPJDHL-MRXNPFEDSA-N 314.433 2.119 30 50 DEEA CCCNC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c(OC)c1 170004266 NDCNXBYJIBORKM-UHFFFAOYSA-N 319.210 2.134 30 50 DEEA Cn1c(=O)c(C(=O)Nc2ccccc2C#N)c(O)c2ccccc21 100669127 QBWALKHNJVMSIB-UHFFFAOYSA-N 319.320 2.368 30 50 DEEA COc1ccc(NC(=O)N2CCC(C#N)CC2)cc1NC(C)=O 96151184 FKVLMDUFSAHAIY-UHFFFAOYSA-N 316.361 2.421 30 50 DEEA N#Cc1cc(C(=O)N2C[C@@H](O)C[C@@H]2c2cc(F)ccc2F)c[nH]1 271993627 MIXFEVQXTJNMMR-SWLSCSKDSA-N 317.295 2.113 30 50 DEEA Cc1ccc(SCC(=O)O/N=C(\N)c2ccncc2)cc1 5047638 WPWSNZXGVDBEON-UHFFFAOYSA-N 301.371 2.346 30 50 DEEA Cc1nc([C@@H]2CCCCN2C(=O)c2ccc(C#N)c(C)n2)n[nH]1 407982329 XUXZUCPOFFPPQQ-AWEZNQCLSA-N 310.361 2.056 30 50 DEEA COc1cc(CCN=C2N[C@@H]3CCCC[C@H]3N2)cc(OC)c1 2325863636 QNXHEOSDJSJLNB-HZPDHXFCSA-N 303.406 2.106 30 50 DEEA CC(=O)C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1ccccc1F 381181 DWKLFZQIVRMCLB-IAQYHMDHSA-N 319.332 2.289 30 50 DEEA O=C1[C@@H]2[C@H](C(=O)N1c1ccccc1)[C@H]1C[C@H]2[C@@]23O[C@]12[C@H]1CC[C@H]3C1 257359154 YSWOEOWSTMFDIC-DBCBMBODSA-N 321.376 2.380 30 50 DEEA C[C@H](/C(O)=N/[C@H]1CCO[C@@H]1c1nccn1C)N1CCCCCC1 328615823 BBCGSRUDSQJANB-ILXRZTDVSA-N 320.437 2.471 30 50 DEEA CCc1nc2n(n1)C[C@@H](/N=C(/O)c1ncoc1C1CC1)CC2 328801760 AKTKFQAYZRZVDX-JTQLQIEISA-N 301.350 2.026 30 50 DEEA Cn1c(O)nnc1[C@H]1[C@@H](C2CC2)CCN1c1ccc(C#N)cc1 1875400436 ZSVUFPSWVUGFGE-HUUCEWRRSA-N 309.373 2.370 30 50 DEEA COc1cc(N2CCN(c3ncccc3C#N)CC2)ccc1F 253392825 HSDUSFANZDPFKC-UHFFFAOYSA-N 312.348 2.428 30 50 DEEA CCCN1C(=O)[C@H]2CC[C@@H]1CN(C(=O)c1ccc(C#N)cc1)C2 91848899 YQJJQLDAYQBISX-JKSUJKDBSA-N 311.385 2.031 30 50 DEEA CC1(C)O[C@H]2O[C@H]3[C@H](CC#N)O[C@@H](c4ccccc4)O[C@@H]3[C@H]2O1 5500082 AKVJFRRZWDGACU-YZXKGSGOSA-N 317.341 2.259 30 50 DEEA CCOc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1O 2571642 MAWCYLMXBXWWSZ-LFIBNONCSA-N 320.370 2.103 30 50 DEEA N#Cc1cnc(N2CC[C@@](O)(Cc3cccc(Cl)c3)C2)cn1 368424813 AGPGDURJOYNEAA-MRXNPFEDSA-N 314.776 2.186 30 50 DEEA COc1ccc(/C=N/Nc2cc(N(C)C)nc(N(C)C)n2)cc1 4714425 KDHMYSSPRFRNGI-GZTJUZNOSA-N 314.393 2.063 30 50 DEEA COc1ccc(/C=N/Nc2ccc(S(=O)(=O)O)cc2)cc1 4743950 QJFPXIKJFHTUHK-XNTDXEJSSA-N 306.343 2.388 30 50 DEEA CN1CCCc2cc(CNC(=O)c3cc(C#N)ccn3)ccc21 225802468 LOGJURWTLKGCML-UHFFFAOYSA-N 306.369 2.266 30 50 DEEA N#CC1(C(=O)N[C@H](CC(N)=O)c2cccc(Cl)c2)CCCC1 176207973 LDRKUMVRKNLIPW-CYBMUJFWSA-N 319.792 2.457 30 50 DEEA COC(=O)COc1ccc2c(c1)O/C(=C/c1cccn1C)C2=O 253414251 WWXUKYJBQTXYBE-OVCLIPMQSA-N 313.309 2.193 30 50 DEEA biogenic CN(C)C1(CNCc2cc(C#CCO)cs2)CCCCC1 952868119 YYPUTSUPJOOMMH-UHFFFAOYSA-N 306.475 2.446 30 50 DEEA CN(c1ccccc1)[C@@H]1CCN(C(=O)Cc2ccc(C#N)nc2)C1 600113502 ZDNBYOJYFSSVNU-GOSISDBHSA-N 320.396 2.233 30 50 DEEA C=CCCC[C@@H](NCCCS(C)(=O)=O)[C@@]1(C)CCCO1 1616041446 SBGJZHMRVAKFFH-HUUCEWRRSA-N 303.468 2.305 30 50 DEEA COc1ccc(Cl)cc1C(=O)O/N=C(\N)c1ccccn1 18173078 ZDTNLHGCWPFCJW-UHFFFAOYSA-N 305.721 2.221 30 50 DEEA CCOC1=C(C(C)=O)N[C@H](c2ccc(OC)cc2)C(=S)N1 22779808 KLPGDVQBHYXKKA-CYBMUJFWSA-N 306.387 2.051 30 50 DEEA C=CC[C@]1(CO)CCCN(C(=O)Cc2ccc3c(c2)OCO3)C1 91587436 RDGRSJCAWQRHRG-SFHVURJKSA-N 317.385 2.135 30 50 DEEA CC#CC(=O)N[C@@H]1C[C@@H]1[C@H]1CCCN(C(=O)OC(C)(C)C)C1 1875370552 SYSXFDSCAMTSPA-BFHYXJOUSA-N 306.406 2.162 30 50 DEEA N#Cc1cccc(CC(=O)Nc2nnc([C@H]3CCOC3)s2)c1 1875321136 VTHZYRDAXFAABB-LBPRGKRZSA-N 314.370 2.095 30 50 DEEA COc1ccc(OCCCN2CCn3nc(C#N)cc3C2)cc1 1506399560 ANKXYLZMNQOPJE-UHFFFAOYSA-N 312.373 2.048 30 50 DEEA N/C(=N\OC(=O)COc1ccc2ccccc2c1)c1ccccn1 4200264 OMZWTODOFKMVCE-UHFFFAOYSA-N 321.336 2.477 30 50 DEEA Cc1nc2c(s1)CCC[C@@H]2CN/C(O)=N/Cc1cnn(C)c1 328630405 PUGFQFGNIFPVMM-GFCCVEGCSA-N 319.434 2.309 30 50 DEEA Cc1cc(=NCc2ccc(C(=O)N(C)C)cc2)[nH]c(C)c1C#N 2356147274 PAWLVWPFUZXPPY-UHFFFAOYSA-N 308.385 2.306 30 50 DEEA C=CCN(Cc1cccs1)S(=O)(=O)[C@H]1CCO[C@@H]1C 135504813 MJOIEMRHWHKIFZ-YPMHNXCESA-N 301.433 2.243 30 50 DEEA CCc1noc([C@@H](C)N2CC[C@H](n3ccc(N=C(C)O)n3)C2)n1 328624743 KDEWQOUDKHNZHH-PWSUYJOCSA-N 318.381 2.444 30 50 DEEA CC(C)C[C@@H](NC(=O)c1ccc(C#CC(C)(C)O)s1)C(=O)O 4681850 CREMRGGHIVLTDI-GFCCVEGCSA-N 323.414 2.100 30 50 DEEA CC(C)(C)c1nc(CC(=O)Nc2nc(C#N)c(C#N)[nH]2)cs1 170619573 OWYHDBISCIYCMS-UHFFFAOYSA-N 314.374 2.088 30 50 DEEA C=CCC(=O)N[C@H]1CC(=O)N(CCc2cccc(Cl)c2)C1 12612544 KHNVQFOLKFEVOR-AWEZNQCLSA-N 306.793 2.176 30 50 DEEA C=C1CCN(C(=O)[C@@H](C)N2C(=O)c3ccc(C)cc3C2=O)CC1 329414163 YQQQHGBRXLKNCT-CYBMUJFWSA-N 312.369 2.158 30 50 DEEA O=C(C1=C(O)C(=O)N(CCO)[C@H]1c1ccccc1)c1ccccc1 6493982 IITRNMXKBVEHDJ-INIZCTEOSA-N 323.348 2.257 30 50 DEEA C[C@@H]1CCC[C@@](C#N)(NC(=O)c2n[nH]c(=O)c3ccccc23)C1 116810512 UKSUQIBBMNHSOW-PIGZYNQJSA-N 310.357 2.125 30 50 DEEA N#Cc1c(N)nc(N2CCOCC2)nc1-c1ccc(Cl)cc1 214079645 MHONJNWOIIHWQY-UHFFFAOYSA-N 315.764 2.087 30 50 DEEA N#C[C@H]1CNC[C@H]1Nc1nc(-c2ccccn2)nc2sccc12 1875308160 SFSNULQSQXFGJO-GXFFZTMASA-N 322.397 2.277 30 50 DEEA O=[N+]([O-])c1ccc(O)c(/C=N/NC(=S)NC2CCCCC2)c1 4210504 RQJFGVCMWPRFGW-OQLLNIDSSA-N 322.390 2.431 30 50 DEEA C#CCCC1(CCC(=O)N[C@@H]2CCCC[C@@]2(C)C(=O)O)N=N1 2325900723 HIDANZMBOMALDF-IUODEOHRSA-N 305.378 2.492 30 50 DEEA C=CCn1cc(CNCc2ccccc2-n2cncn2)c(C)n1 55309866 TUVSGESPRCZISF-UHFFFAOYSA-N 308.389 2.248 30 50 DEEA N#CC1(C#N)[C@H]2C=C[C@H]3C(=O)[C@H]2[C@@H](c2ccccc23)C1(C#N)C#N 247692693 XHBKPFKUYZMYPO-QKPAOTATSA-N 310.316 2.319 30 50 DEEA N#Cc1cccc(N2CC[C@H](c3ccc4c(c3)OCO4)[C@@H](O)C2)n1 1565511167 HPRVJQDRBJSXID-CABCVRRESA-N 323.352 2.037 30 50 DEEA CN1C[C@H](NC(=O)c2cccc(C#N)c2)CC[C@@H]1C(F)(F)F 583618078 APRDKUOSZUGNOF-CHWSQXEVSA-N 311.307 2.313 30 50 DEEA Cn1cc([C@H]2OCCC[C@@H]2NC(=O)c2sccc2C#N)cn1 328630846 QHKSFFRLKPNPTG-QWHCGFSZSA-N 316.386 2.003 30 50 DEEA CO[C@@H]1C[C@@H](c2nncn2C)N(/C(O)=N/[C@@H](C)C2CCCC2)C1 329099967 ZGTVVRPUXFXITE-YUTCNCBUSA-N 321.425 2.070 30 50 DEEA C#CCCC1(CCC(=O)N2CC[C@H]3CCC[C@@H](C2)N3C)N=N1 2325891168 UYUDVGRBKXMABZ-CABCVRRESA-N 302.422 2.427 30 50 DEEA CN1CCO[C@@H](CN(CC2CC2)/C(O)=N/C(C2CC2)C2CC2)C1 328656700 ZOYWFQMRZONWGG-MRXNPFEDSA-N 321.465 2.132 30 50 DEEA CC(C)(O)C#Cc1cccc(C(=O)N2CC(c3ccncc3)C2)c1 72152572 OYIAHLPHNRKBOA-UHFFFAOYSA-N 320.392 2.444 30 50 DEEA N#Cc1ccc(N[C@H]2CC(=O)N(C3Cc4ccccc4C3)C2)nc1 72171350 ZWPKZJBNJVGQGO-INIZCTEOSA-N 318.380 2.133 30 50 DEEA CC1(C)CN(C(=O)[C@@H](C#N)Cc2ccc(C#N)cc2)CCCO1 366343270 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N#Cc1ccccc1C(=O)N1CCC2(CCNC(=O)CC2)CC1 67982226 HURCMCWLTXSVJW-UHFFFAOYSA-N 311.385 2.081 30 50 DEEA Cc1ccc(C#N)c(NC2CCN(C[C@@H]3CCOC3)CC2)n1 161505123 ZHXZBDWMGQDSIQ-AWEZNQCLSA-N 300.406 2.175 30 50 DEEA C#CCCC1(CCC(=O)N2CCC[C@H]3CN(C)CC[C@H]32)N=N1 952879702 ABJPAUZTSRKYTA-LSDHHAIUSA-N 302.422 2.285 30 50 DEEA CC[C@H](CS(=O)(=O)Nc1[nH]c2ccccc2c1C#N)OC 585129295 DXIMLZLUKVYOJZ-SNVBAGLBSA-N 307.375 2.206 30 50 DEEA C=CCC1(CN2CC[C@](O)(Cn3ccnn3)C2)CCCCC1 1616041108 KMJJYIHAIHNOCQ-QGZVFWFLSA-N 304.438 2.242 30 50 DEEA Cc1nc2c(s1)CCC[C@H]2C/N=C(/O)c1cnn(C)c1N 328614265 AEJUGTSMFAIRES-VIFPVBQESA-N 305.407 2.192 30 50 DEEA CCN1CCN(C(O)=Nc2ccsc2)C[C@@H]1c1nccn1C 328626377 LQNAQVBGLRPKDK-CYBMUJFWSA-N 319.434 2.406 30 50 DEEA C[C@H](/C(O)=N/C[C@@H]1CCCO1)N1CC(C)(C)[C@@H]1[C@H]1CCCO1 329788966 SCWQDTZLIKOCBV-BARDWOONSA-N 310.438 2.400 30 50 DEEA COc1ncc(-c2cc(-c3scnc3C)nc(N)c2C#N)cn1 71745242 KMPMAQWNHPIZGN-UHFFFAOYSA-N 324.369 2.433 30 50 DEEA Cc1ccnc(Cn2cc(-c3ccc(C#CCCO)cc3)nn2)c1 91745553 ZXNPMDLCCCREEX-UHFFFAOYSA-N 318.380 2.431 30 50 DEEA C[C@H]1CN(CCCC(=O)Nc2ccc(C#N)cc2)CCCO1 243893751 ATTCESDDHGLAPQ-AWEZNQCLSA-N 301.390 2.388 30 50 DEEA Cn1cc(C[N@@]2C[C@@H]2COc2cc(Cl)cc(C#N)c2)cn1 1875378472 DNGBUICJWAAODI-VLIAUNLRSA-N 302.765 2.208 30 50 DEEA N#C[C@H]1CCCC[C@@H]1NC(=O)Nc1cnccc1-n1cccn1 1875321502 KYTIPVNABGFBFH-OLZOCXBDSA-N 310.361 2.471 30 50 DEEA CC(=O)N1CCO[C@@H]2CCN(c3ccc(C#N)c(Cl)c3)C[C@@H]21 886031089 MBFDACVSLRRDJL-JKSUJKDBSA-N 319.792 2.038 30 50 DEEA CC[C@@H](C#N)C(=O)N[C@@H](CC(C)C)C(=O)Nc1nccs1 585090361 CWQKRSSBXAICLZ-QWRGUYRKSA-N 308.407 2.162 30 50 DEEA C#C[C@@H]1CCCN1C(=O)C(=O)N1CCC[C@H]1c1cccc(F)c1 2325765601 DJIODZKLCPHSIA-CVEARBPZSA-N 314.360 2.113 30 50 DEEA Cc1ccc(/N=C(\O)C(=O)NCCCn2ccnc2)cc1C 2995014 BHIXJUSWTUPNCZ-UHFFFAOYSA-N 300.362 2.294 30 50 DEEA C[C@H](Oc1cccc(Cl)c1)C(=O)O/N=C(\N)c1ccncc1 4986083 GUOIPCXHSSDZSW-JTQLQIEISA-N 319.748 2.366 30 50 DEEA Cc1nc([C@@H]2CCCN2CC(=O)N[C@](C)(C#N)C2CC2)cs1 249491847 YPLRARLGKUQYBX-GOEBONIOSA-N 318.446 2.397 30 50 DEEA C=CCOc1ccccc1C(=O)N1CCC(c2nc[nH]n2)CC1 363363940 HNWWWERZNAQFBT-UHFFFAOYSA-N 312.373 2.389 30 50 DEEA N#Cc1ccc(CN2CCOC[C@@H]2[C@@H]2CCC[C@H]2O)c(F)c1 284648852 NCLVVJFEIMGRIF-USXIJHARSA-N 304.365 2.059 30 50 DEEA C=CCn1c(SCC(=O)OC)nnc1-c1ccc(OC)cc1 17054930 IRVSSIVZVMDMMV-UHFFFAOYSA-N 319.386 2.405 30 50 DEEA CC[C@@H]1[C@H](C)CCN1S(=O)(=O)c1cc([N+](=O)[O-])ccc1C#N 585114915 FGMCUOHQZRAKKJ-ZWNOBZJWSA-N 323.374 2.276 30 50 DEEA Cn1cnc(CCNc2ncccc2C#N)c1Br 952992703 IXBIKPIYQOMJEE-UHFFFAOYSA-N 306.167 2.104 30 50 DEEA Cc1cc(C)c(N=C(O)N2CCNC(=O)[C@@H]2CC(C)C)c(C)n1 331234222 KLPMGMCSZLYHRA-AWEZNQCLSA-N 318.421 2.399 30 50 DEEA CCN1CCC[C@H]1[C@H]1CCCN1C(=O)c1ccc(C#N)c(C)n1 247962185 PDDMAFIOKRPGPI-DLBZAZTESA-N 312.417 2.351 30 50 DEEA CCC[C@@]1(CO)CCN(CC(=O)N(C)C2(C#N)CCCCC2)C1 368571245 DMMIOICIWDWZFR-QGZVFWFLSA-N 321.465 2.156 30 50 DEEA CC[C@@]1(C(=O)O)CCCN(Cc2cc(C#CCO)cs2)C1 534659656 MANPATITJCWIQC-MRXNPFEDSA-N 307.415 2.169 30 50 DEEA C#C[C@@H](C)NC(=O)NCC1CCN(Cc2cccs2)CC1 187726964 GMHQRRNRKFGGTM-CYBMUJFWSA-N 305.447 2.281 30 50 DEEA N#Cc1ccnc(N[C@H]2COCC[C@@H]2OCc2ccccn2)c1 1615721804 KAKRVIYOHLDIAK-HOTGVXAUSA-N 310.357 2.134 30 50 DEEA CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)C[n+]1cccc(C(N)=O)c1 2903135 OYBMWAADGKMVPE-FVQBIDKESA-O 319.425 2.077 30 50 DEEA N#Cc1ccc(F)c(CN2CCC[C@@H]2[C@H]2COCC[C@@H]2O)c1 253623545 YSUNSHHBTPHYCY-OIISXLGYSA-N 304.365 2.059 30 50 DEEA Cn1ncc(C#N)c1NS(=O)(=O)c1ccc(C(C)(C)C)s1 156288674 QLLOIVZJEIWRJM-UHFFFAOYSA-N 324.431 2.452 30 50 DEEA CC1(C)Cc2cc(S(=O)(=O)N[C@@]3(C#N)CC3(C)C)ccc2O1 291018007 WZHLBDZPENAVRI-MRXNPFEDSA-N 320.414 2.371 30 50 DEEA CC1(C)OB(C2CCN(c3ccc(C#N)nn3)CC2)OC1(C)C 1616042221 NYSOMHGCCDPEDE-UHFFFAOYSA-N 314.198 2.411 30 50 DEEA C=CC[C@@H](CC)NC(=O)NCCC(=O)Nc1ccc(C)cn1 252497806 QQZAIHPXTBUACR-CYBMUJFWSA-N 304.394 2.373 30 50 DEEA C#C[C@](C)(CC)NS(=O)(=O)c1c(C)ccc2nsnc12 33711 BGTCMCUPDSOBKO-CYBMUJFWSA-N 309.416 2.080 30 50 DEEA CS(=O)(=O)c1ccccc1OCCOc1cccc(C#N)c1 253417884 QELSEOYVTSUCOP-UHFFFAOYSA-N 317.366 2.420 30 50 DEEA Cc1ccccc1C(=O)NCC(=O)N[C@]1(C#N)CCC[C@@H](C)C1 154963599 LCNQOFLASPTSIS-FZKQIMNGSA-N 313.401 2.314 30 50 DEEA C#CCN(C)C/C=C/C(=O)N1CCc2c([nH]c3ccccc23)C1 1875387388 FXMOZLLAUJITPL-RMKNXTFCSA-N 307.397 2.174 30 50 DEEA CCOC(=O)Cc1csc(CNc2cccc(C#N)n2)n1 1772118824 KOXDBYZXJHWEIF-UHFFFAOYSA-N 302.359 2.127 30 50 DEEA CC(C)(C)NC(=O)Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1 169936140 XRBKWAMLZWELDF-UHFFFAOYSA-N 317.238 2.443 30 50 DEEA in-vitro Cc1cc(Br)cc2c1N(CC(=O)NCC#N)CCC2 109747185 RLQYUVPADBZACK-UHFFFAOYSA-N 322.206 2.150 30 50 DEEA CCC(CC)NC(=O)c1cc(S(=O)(=O)CC#N)ccc1F 1616037696 FDCZEQQQDMICQG-UHFFFAOYSA-N 312.366 2.041 30 50 DEEA N#Cc1nccnc1N[C@H]1CCN(c2ncccc2Cl)C1 301633675 VGBJVULOTXFXCO-JTQLQIEISA-N 300.753 2.087 30 50 DEEA Cc1ccc(C2=NN(C(=O)CC#N)[C@](O)(C(F)(F)F)C2)cc1 4487012 FEXHTXRDXCDELH-CYBMUJFWSA-N 311.263 2.096 30 50 DEEA CC(C)(O)C#Cc1ccc(CN2CCC[C@@H](c3ncn[nH]3)C2)cc1 215221806 JCHQIKDQHQNTLX-QGZVFWFLSA-N 324.428 2.307 30 50 DEEA N#Cc1ccc(N2CCN(c3ncnc4sccc34)CC2)cn1 267409262 RHVDBKFUUDEEBJ-UHFFFAOYSA-N 322.397 2.285 30 50 DEEA CCn1nccc1-c1ncc(B2OC(C)(C)C(C)(C)O2)s1 1875389800 IMEHDXXKCXDDDV-UHFFFAOYSA-N 305.212 2.326 30 50 DEEA Cc1ccnc(C[C@H](C)N(C)C(=O)C2=CC(=O)CC(C)(C)O2)c1 55167571 OVZIKWIHRIRCHJ-ZDUSSCGKSA-N 316.401 2.431 30 50 DEEA O=C1C(=CNCc2ccc3c(c2)OCO3)C(=O)c2ccccc21 100590701 GGBDSABREPDTKP-UHFFFAOYSA-N 307.305 2.468 30 50 DEEA CC(C)NC(=O)c1cc(F)cc(B2OC(C)(C)C(C)(C)O2)c1 170007203 KEFWPPZUEVIRCF-UHFFFAOYSA-N 307.174 2.263 30 50 DEEA Cc1cc(C)c(C#N)c(N2C[C@@H]3CC[C@H](C2)N(CC2CC2)C3=O)n1 95392834 KTEVAWCAZANWPB-JKSUJKDBSA-N 324.428 2.407 30 50 DEEA C[C@H]1[C@H]2C[C@@H]([C@H](S(=O)(=O)NC(C)(C)C)/C2=N/O)C1(C)C 230135292 RTTJPHZSHCNADL-ULQYWOLOSA-N 302.440 2.215 30 50 DEEA Cc1n[nH]c(C)c1CC(=O)N1CCC(c2ccc(C#N)cn2)CC1 863948360 MJVHUNRYRKPKQE-UHFFFAOYSA-N 323.400 2.242 30 50 DEEA Cc1ccccc1[C@@H]1CCN(CCNC(=O)c2cc(C#N)c[nH]2)C1 299790862 BPIMHTARZABWLH-MRXNPFEDSA-N 322.412 2.414 30 50 DEEA N#Cc1ccc2c(c1)CCC[C@@H]2NC[C@@H]1CCCS1(=O)=O 1616017825 WACZRGLDHNPYAE-HOCLYGCPSA-N 304.415 2.102 30 50 DEEA COc1cc(=O)n2c(c1C(=O)Nc1ccc(C#N)cc1)CCCC2 169752758 PCWGBHGHZJQLDI-UHFFFAOYSA-N 323.352 2.317 30 50 DEEA COc1ccc(C#N)cc1CN(C)C[C@@H]1CCc2nccn2C1 328630129 JBBFTAVHNBJAOM-HNNXBMFYSA-N 310.401 2.458 30 50 DEEA CCOc1cc(Cl)ccc1CNC(=O)N1CCO[C@H](C#N)C1 152151235 QGFAYOYPHHHELN-CYBMUJFWSA-N 323.780 2.173 30 50 DEEA CC(=O)N(C[C@H]1CCCN1/C(O)=N/Cc1cscn1)C1CC1 328635545 NJYLLORPJUFHIV-CQSZACIVSA-N 322.434 2.032 30 50 DEEA CN1CC[C@@H](CNC(=O)c2ccc(C#N)cc2)[C@@H]1c1cccnc1 328621964 ICPYSPLWGZENCC-ROUUACIJSA-N 320.396 2.376 30 50 DEEA C[C@H](C1CC1)n1cc(N/C(O)=N/[C@H]2CCc3c[nH]nc3C2)cn1 330258176 REQRALGIEFQELV-MFKMUULPSA-N 314.393 2.461 30 50 DEEA CN1CCC(N(Cc2ccco2)C(=O)c2cc(C#N)c[nH]2)CC1 177849479 YFIFDKSOJFMOJX-UHFFFAOYSA-N 312.373 2.216 30 50 DEEA C#Cc1ccc(NC[C@H]2CN(Cc3ccccc3)CCO2)nc1 1336957441 FLZPXVJITACOPN-SFHVURJKSA-N 307.397 2.376 30 50 DEEA C=CCOc1cccc(/C=C/c2nc(O)[nH]c(=O)c2[N+](=O)[O-])c1 13943573 ZCDKTFMNLONICB-VOTSOKGWSA-N 315.285 2.119 30 50 DEEA COc1ccc(-c2c(C#N)c(N)nc(OC)c2C#N)c(OC)c1 19300850 GZMQNBPIIRPJBM-UHFFFAOYSA-N 310.313 2.100 30 50 DEEA Cc1cscc1N=C(O)N1CCN(C)[C@H](c2ncc[nH]2)C1 328627193 MOVQGPMPFDMHMM-LBPRGKRZSA-N 305.407 2.314 30 50 DEEA COc1cccc(C[C@H](C)/N=C(/O)N2CC[C@H](C)[C@@H]2CO)c1 331297729 URAOAQFPESWGLR-XEZPLFJOSA-N 306.406 2.243 30 50 DEEA CNC(=O)[C@@H]1CCC[C@H]1Nc1cc(C#N)c(Br)cn1 585092908 TZQKXLRJSDTHFJ-MWLCHTKSSA-N 323.194 2.042 30 50 DEEA COc1cc(I)c(CC#N)cc1OC 398633 AJKWCXOMVYKAEI-UHFFFAOYSA-N 303.099 2.374 30 50 DEEA in-vitro CCc1nc(/C(O)=N/[C@@H](c2nc(C)no2)C2CCOCC2)co1 328612716 PLUAMWYSBURIIX-CYBMUJFWSA-N 320.349 2.401 30 50 DEEA Nn1cnnc1N/N=C/c1ccc(OCc2ccccc2)cc1 6667652 GVTJHAYOMLLZAB-VCHYOVAHSA-N 308.345 2.017 30 50 DEEA Cn1cc(C#N)cc1C(=O)NC[C@H]1CCO[C@@H]1c1ccccc1 328610200 GYGMISFLSGNBPZ-NVXWUHKLSA-N 309.369 2.404 30 50 DEEA C[C@]1(O)CCOC[C@@H]1[C@@H]1CCCN1c1ccc(C#N)cc1F 284460320 CPRCZZIOFQUXLM-KMFMINBZSA-N 304.365 2.454 30 50 DEEA Cc1noc([C@@H]2CN(c3ccc(C#N)c(Cl)c3)CCN2C)n1 284675471 WVNLZWAGYRZMRQ-AWEZNQCLSA-N 317.780 2.396 30 50 DEEA N#Cc1cccc(SCc2cc(O)n3ncc(C#N)c3n2)c1 177109797 NQPQKXDRBUIXLR-UHFFFAOYSA-N 307.338 2.471 30 50 DEEA Cc1coc(-c2ccc(C)c(S(=O)(=O)N(C)CC#N)c2)n1 585129690 RWCUWNOMDNUEDN-UHFFFAOYSA-N 305.359 2.103 30 50 DEEA C#CCCC1(CCNC(=O)c2cc(C)c3nc(C)cn3n2)N=N1 2325891383 CIHKWSMHQSFWLK-UHFFFAOYSA-N 310.361 2.042 30 50 DEEA CC(=O)C1=C(O)C(=O)N(C)[C@H]1c1ccc(Br)cc1 291077 RJIAIPXGFBFAEJ-NSHDSACASA-N 310.147 2.363 30 50 DEEA COC/C(O)=N/[C@H]1CCO[C@@H]1c1nccn1-c1ccccc1 328591106 FQMRCADHEBLXMA-ZFWWWQNUSA-N 301.346 2.305 30 50 DEEA N#CCC(=O)NCCOC(=O)c1ccc(Cl)cc1Cl 6234883 FNVVENMDBBOPIZ-UHFFFAOYSA-N 301.129 2.180 30 50 DEEA C[C@H](/C(O)=N/C[C@@H]1CCCO1)N1CC(C)(C)[C@@H]1[C@@H]1CCCO1 329788967 SCWQDTZLIKOCBV-QPSCCSFWSA-N 310.438 2.400 30 50 DEEA N#Cc1ccc(O[C@H]2CCN(C(=O)/C=C/c3ccco3)C2)nc1 368321648 NJQKWASWAQJEPU-DRDHIDPGSA-N 309.325 2.239 30 50 DEEA CCOC(=O)c1c(C)oc(NC(=O)c2cc(C)on2)c1C#N 17030887 RPNVFNDDHGTOSC-UHFFFAOYSA-N 303.274 2.185 30 50 DEEA C#CCCC1(CCC(=O)N2CCC[C@H](c3ccnn3C)C2)N=N1 952882510 UXWASVNPMIOOIC-AWEZNQCLSA-N 313.405 2.482 30 50 DEEA C=CCN1CCC[C@H]1C(=O)N(C)CCCc1c(C)n[nH]c1C 952961116 LRLKROLHYQRPIG-INIZCTEOSA-N 304.438 2.068 30 50 DEEA C=C(C)CNC(=O)c1csc(I)n1 408522262 GKLQYWCRTNQIDL-UHFFFAOYSA-N 308.144 2.054 30 50 DEEA Cc1noc([C@H]2CN(Cc3cc(C#N)ccc3F)C[C@@H](C)O2)n1 599610292 MSXQWLBZSIGFRK-MEBBXXQBSA-N 316.336 2.351 30 50 DEEA Cc1cc(C)c(C#N)c(NC[C@H]2CCO[C@@H]2c2cnn(C)c2)n1 1857529338 TYVUZJSUGAWMOP-CJNGLKHVSA-N 311.389 2.493 30 50 DEEA C[C@](C#N)(NC(=O)CSCC(=O)Nc1ccccc1)C1CC1 225691422 BEVIZPBLIUVMRW-MRXNPFEDSA-N 317.414 2.167 30 50 DEEA Cc1nscc1/C(O)=N/[C@H]1CCCO[C@@H]1c1cnn(C)c1 328630856 QHWKGZWBNUWDAY-QWHCGFSZSA-N 306.391 2.410 30 50 DEEA Cc1c(C(=O)N2CCn3nc(C#N)cc3C2)[nH]c2ccccc12 426489922 PGLJXUKLFRPPLV-UHFFFAOYSA-N 305.341 2.201 30 50 DEEA CCN(C[C@@H](C)C#N)C(=O)C(=O)Nc1ccc(F)cc1Cl 189152269 CLKJQFRMBFYYMC-VIFPVBQESA-N 311.744 2.426 30 50 DEEA C#CC(C)(C)N(C)S(=O)(=O)Cc1cccc2cccnc12 192851907 FCKKEQUNWOQIIM-UHFFFAOYSA-N 302.399 2.408 30 50 DEEA CN1C[C@H](/N=C(/O)CC2OCCCO2)[C@H](c2ccccc2)C1 328586434 UHNQUZIROVVUEG-GJZGRUSLSA-N 304.390 2.194 30 50 DEEA Cc1ccc(C/C(O)=N/[C@H]2CCO[C@@H]2c2cnn(C)c2C)cn1 328611271 KZONDSORESGRLQ-DOTOQJQBSA-N 314.389 2.461 30 50 DEEA CSCc1cccnc1C(=O)NC1(C#N)CCSCC1 362116882 BTONYIRBTARHDB-UHFFFAOYSA-N 307.444 2.464 30 50 DEEA COc1cccc(/C=C/C(=O)c2c(O)cc(C)oc2=O)c1O 13125155 SSDQHOMLUVVACD-VOTSOKGWSA-N 302.282 2.264 30 50 DEEA COc1ccc(OC)c([C@@H]2CC(=O)NC3=C2C(=O)CCC3)c1 1430824 MTPAZGBYSPYNLN-LBPRGKRZSA-N 301.342 2.314 30 50 DEEA C#CCCC1(CCNC(=O)c2cccc(-n3ccnc3O)c2)N=N1 2325891686 WAIFYZYXRANTBC-UHFFFAOYSA-N 323.356 2.273 30 50 DEEA Cc1ncc2c(n1)[C@@]1(CCCN(C(=O)c3cc(C#N)c[nH]3)C1)CC2 2356144945 SUKHGEKDIYKGMU-SFHVURJKSA-N 321.384 2.105 30 50 DEEA O=[N+]([O-])c1ccc(N/N=C2/CCOC[C@H]3C[C@H]23)c([N+](=O)[O-])c1 43761487 IMXOTQRSZROVDG-KKRGZHQXSA-N 306.278 2.327 30 50 DEEA N#C[C@@H]1CCCN(CCN2CCN(Cc3ccccc3)CC2)C1 244866682 WAOAEVKDZKSWOU-IBGZPJMESA-N 312.461 2.040 30 50 DEEA N#Cc1c(F)ccc2[nH]c(C(=O)N3C[C@H]4CC[C@@](N)(C4)C3)cc12 1875312363 LYDKJZDELYQKSS-DYZYQPBXSA-N 312.348 2.132 30 50 DEEA CO[C@@H]1C[C@@H](COc2cccnc2)N(c2ccc(C#N)nc2)C1 886051605 OMIAVOFELBIPOC-DOTOQJQBSA-N 310.357 2.021 30 50 DEEA C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@@H](NCC)C2 14745245 ZKESYRIFFVVNSF-CQSZACIVSA-N 316.449 2.162 30 50 DEEA N#Cc1ccc(F)cc1CN1CCC[C@@H]1[C@@H]1COCC[C@H]1O 331853518 DXYYDORZLQRANH-GVDBMIGSSA-N 304.365 2.059 30 50 DEEA C#CCCC1(CCNC(=O)[C@@]2(C)Cc3ccccc3NC2=O)N=N1 2325891459 HYHIIIFMVVZTAW-QGZVFWFLSA-N 324.384 2.269 30 50 DEEA C#CCCC1(CCC(=O)N[C@@H]2C[C@H]3CC[C@@]2(C(=O)O)C3)N=N1 2325900998 PSVOFAHDBIZLQL-LALPHHSUSA-N 303.362 2.102 30 50 DEEA Cc1cnc(C)c(N2CCN(c3cc(C)c(C#N)c(C)n3)CC2)n1 2356167509 ZWAVPYHCBFWSPB-UHFFFAOYSA-N 322.416 2.304 30 50 DEEA CO[C@H]1CC[C@@]2(OC)CCN(C(=O)c3ccccc3C#N)[C@H]2C1 426396086 ZEMSXSZLVGDLQI-QILLFSRXSA-N 314.385 2.357 30 50 DEEA Cn1cc(C#N)cc1C(=O)NCCN1CCCc2ccccc21 610578738 KRDRKRCQCLMDLP-UHFFFAOYSA-N 308.385 2.079 30 50 DEEA C=CCN(CC=C)C(=O)c1cn(Cc2ccccc2F)nn1 12745703 RWEPOLVBXGTGLO-UHFFFAOYSA-N 300.337 2.280 30 50 DEEA CC1(C)OB(c2ccc(C3(C(=O)O)CC3)c(F)c2)OC1(C)C 169965083 WCLUOZCSETWVDM-UHFFFAOYSA-N 306.142 2.241 30 50 DEEA O=[N+]([O-])c1ccc(/C=N/Nc2nnc3c(n2)[nH]c2ccccc23)o1 4737951 MBHCHPMMNFWMRL-VIZOYTHASA-N 323.272 2.453 30 50 DEEA Cc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2C#N)cc1 2585720 KYTVJAPQGCMSCU-UHFFFAOYSA-N 315.354 2.377 30 50 DEEA O=S1(=O)CCCC[C@@H]1C/N=C(/O)N1CCC[C@@H]1C1CCC1 329660979 OUQSBFWMLCDHLP-ZIAGYGMSSA-N 314.451 2.132 30 50 DEEA C=C(C)Cn1nc(C)c(CCC(=O)N[C@H](CO)C(C)C)c1C 218409115 PENMQGGPGUZEQX-MRXNPFEDSA-N 307.438 2.142 30 50 DEEA N#Cc1ccc(OC2CN(C[C@H](O)c3ccc(C#N)cc3)C2)cc1 158566427 YUZWIVQNWMMWTC-IBGZPJMESA-N 319.364 2.227 30 50 DEEA N#Cc1ccc(CN2CCOC[C@@H]2[C@H]2CCC[C@@H]2O)c(F)c1 284648845 NCLVVJFEIMGRIF-OIISXLGYSA-N 304.365 2.059 30 50 DEEA CN1C(=O)C2(CCN(c3cccc(C#N)n3)CC2)c2ccccc21 72143467 LIRMXUACGZYAET-UHFFFAOYSA-N 318.380 2.468 30 50 DEEA Cc1nc(NC[C@H](C(=O)O)C2CCOCC2)c(Cl)cc1C#N 863736022 MINYDVGKRURWEL-LBPRGKRZSA-N 323.780 2.454 30 50 DEEA O/C(CN1CCOCC1)=N/C[C@H]1CCO[C@@H]1c1ccccc1 328613188 RBCBLFPCPNEBNN-NVXWUHKLSA-N 304.390 2.053 30 50 DEEA COCCN1C[C@@H](Cc2nc(C(C)C)ccc2C#N)CC1=O 252482328 DCZOZQXRHMDLCH-ZDUSSCGKSA-N 301.390 2.114 30 50 DEEA C#CCCC1(CCC(=O)N2CC[C@@H](Cc3cnn(C)c3)C2)N=N1 952882635 WFWLQRJOJRUPEM-AWEZNQCLSA-N 313.405 2.167 30 50 DEEA C=C1C(C)(C)[C@@H]2CC[C@@]1(C(=O)NCCSc1cn[nH]n1)C2 71297230 PEMDAZJUBLHAGN-IAQYHMDHSA-N 306.435 2.396 30 50 DEEA CO[C@@H]1C[C@H](c2ncc[nH]2)N(C(=O)c2ccc(CC#N)cc2)C1 888077765 UARNFYIARKHQJH-HUUCEWRRSA-N 310.357 2.078 30 50 DEEA C/N=C(/NCc1ccc(SC)c(C)c1)NCc1nc(C)no1 170590932 RPCWVTCQVPTJRZ-UHFFFAOYSA-N 319.434 2.274 30 50 DEEA C#CCCC1(CCC(=O)N[C@@H](C(=O)O)c2ccccc2F)N=N1 1616030709 DYWHGTBVRDASHF-CQSZACIVSA-N 317.320 2.423 30 50 DEEA O=C1N[C@H](c2ccccc2)C(C(=O)c2ccc([N+](=O)[O-])cc2)=C1O 18202850 KKZOIISECWQIKR-CQSZACIVSA-N 324.292 2.461 30 50 DEEA N#Cc1ccc(C(=O)NC[C@H]2CCO[C@@H]2c2ccccc2)nc1 328612790 PXUYINMSOLAFJG-NVXWUHKLSA-N 307.353 2.461 30 50 DEEA C#CCCC1(CCNC(=O)c2ccc3c(c2)C[C@@H](C)NC3)N=N1 2325900791 JJOZENANZLXAER-CYBMUJFWSA-N 310.401 2.416 30 50 DEEA Cc1cc(NCCOCCO)n2c(nc3ccccc32)c1C#N 4115873 GZZPGPNYQJVBBD-UHFFFAOYSA-N 310.357 2.088 30 50 DEEA C#CC(CC)(CC)NS(=O)(=O)c1ccc(OC)c(OC)c1 6698726 OKWYPQKBRBSLCE-UHFFFAOYSA-N 311.403 2.174 30 50 DEEA Cc1noc([C@@H]2CC[C@H](CN=c3cc(C)[nH]c(C)c3C#N)O2)n1 328612799 PYVZRWICTNWXDI-DOMZBBRYSA-N 313.361 2.016 30 50 DEEA CC(O)=Nc1ccn([C@@H]2CCN(C(=O)CCc3ccoc3)C2)n1 328613695 TUTDBSVZXCSSFF-CQSZACIVSA-N 316.361 2.490 30 50 DEEA CCN(C[C@H]1CCCO1)C(O)=Nc1cn(C)nc1C(F)(F)F 331312458 APDKLVBVDGKACV-SECBINFHSA-N 320.315 2.485 30 50 DEEA Cc1ccc(C(=O)N2CCC[C@@](C)(C#N)C2)c(OCCCN)c1 426501778 OIXMJQWWKGYXNB-SFHVURJKSA-N 315.417 2.489 30 50 DEEA C#CCCC1(CCC(=O)N2CCC(CCC(=O)O)CC2)N=N1 952878977 LAMDKGBNKXOTHJ-UHFFFAOYSA-N 305.378 2.446 30 50 DEEA C=CCN(Cc1ccncc1)C(=O)CCN1CCCCCC1=O 952960938 NSTPDAVHDLIQMS-UHFFFAOYSA-N 315.417 2.389 30 50 DEEA Cc1noc([C@H]2OCC[C@H]2CNc2ncc(C#N)cc2Cl)n1 886095210 NVGIKXKLKGXRBI-JQWIXIFHSA-N 319.752 2.488 30 50 DEEA N#Cc1ccc(O[C@H]2COCC[C@@H]2NC(=O)C2CC=CC2)cc1 1565527480 JAWVZUBGVOGISD-IRXDYDNUSA-N 312.369 2.177 30 50 DEEA C#C[C@H](NC(=O)c1cc(-c2ccccc2)no1)C1CCOCC1 583651035 DTKBFHONZPWQNI-HNNXBMFYSA-N 310.353 2.500 30 50 DEEA CN/C(=N/C#N)SCC(=O)c1ccc(Br)cc1 5975823 GECGAMBBQUWOOB-UHFFFAOYSA-N 312.192 2.421 30 50 DEEA Cc1cn(C(=O)OC(C)(C)C)nc1B1OC(C)(C)C(C)(C)O1 203614798 LUDMOWSKKZODSJ-UHFFFAOYSA-N 308.187 2.274 30 50 DEEA in-vitro Cc1nc(-c2nc(-c3ccc4nn[nH]c4c3)no2)ccc1C#N 350487753 PXNKLVGZXZGQEY-UHFFFAOYSA-N 303.285 2.250 30 50 DEEA Cc1nc(-c2ccc(C#CC(C)(C)O)cc2)n(CC(C)(C)O)n1 952974224 CSFOSDOSCLGHCZ-UHFFFAOYSA-N 313.401 2.147 30 50 DEEA Cn1nccc1[C@@H]1OCC[C@H]1CNCc1ccc(C#N)s1 275358006 AREWVYLCTGLQNO-XHDPSFHLSA-N 302.403 2.221 30 50 DEEA CC#CC(=O)Nc1ccc2c(ccn2CC(=O)N(CC)CC)c1 801147095 XPPWBTLFBQCZSB-UHFFFAOYSA-N 311.385 2.472 30 50 DEEA CC#CC(=O)NC[C@H]1CN(C(=O)OC(C)(C)C)CCC1(F)F 924540482 WIFXTGSEWRBPBD-NSHDSACASA-N 316.348 2.018 30 50 DEEA C#CCCC1(CCC(=O)N[C@H]2CCN3CCCC[C@H]3C2)N=N1 2325895337 ZAWPDMOHSMPWQO-GJZGRUSLSA-N 302.422 2.475 30 50 DEEA C#CCN1C(=O)[C@](O)(CC(=O)c2ccc(C)o2)c2ccccc21 565366 YPUWZFLZKQBFDD-SFHVURJKSA-N 309.321 2.028 30 50 DEEA Cc1c([C@H]2OCC[C@@H]2NCc2ccc(C#N)s2)cnn1C 328630078 PMXDPMGLAKVZLV-LSDHHAIUSA-N 302.403 2.282 30 50 DEEA N#Cc1ccc(C(F)(F)F)nc1N1CCC[C@H]1Cn1cncn1 369351711 ANYUEAGDTDYVBT-NSHDSACASA-N 322.294 2.233 30 50 DEEA C/N=C(/NCCc1ccc(-n2cccn2)cc1)NCc1ccoc1 176290911 PWZYJZUDDKWCGV-UHFFFAOYSA-N 323.400 2.373 30 50 DEEA C#CCCC1(CCC(=O)N2CC=C(C3(C(=O)O)CC3)CC2)N=N1 1616031643 PCHCJIGOTQMFOB-UHFFFAOYSA-N 315.373 2.366 30 50 DEEA Cc1nnc(-c2ccccc2)c(=O)n1/N=C/c1ccc(O)cc1 2581675 MWABCDPANXBHGG-WOJGMQOQSA-N 306.325 2.202 30 50 DEEA Cc1csc(N2CCN(C[C@@H](C#N)CCC#N)C[C@@H]2C)n1 229513365 VMZMMTKVSHKSAW-UONOGXRCSA-N 303.435 2.406 30 50 DEEA COC(=O)[C@H](c1cccc(C#N)c1)N1CCC[C@@H](c2ncc[nH]2)C1 221838541 VMEJVALDIXOOLE-CVEARBPZSA-N 324.384 2.375 30 50 DEEA C#CCCC1(CCNC(=O)c2cc(C)nc3c2nc(C)n3C)N=N1 2325891724 YGFODPQOVFWOGB-UHFFFAOYSA-N 324.388 2.281 30 50 DEEA N#Cc1cc2c(=O)n(Cc3c(F)cccc3F)ccc2nc1O 67803570 VQMFCHHOAGQXPB-UHFFFAOYSA-N 313.263 2.300 30 50 DEEA COC[C@](C)(C#N)NC(=O)c1csc(Br)c1 137242308 GOSDXVSKWKNJJR-JTQLQIEISA-N 303.181 2.169 30 50 DEEA Cc1c(CN2CCC[C@H](CCC(=O)N(C)C)C2)cc(C#N)n1C 72170020 AVCJWWJSIPUWIL-OAHLLOKOSA-N 316.449 2.286 30 50 DEEA N#CCOc1ccccc1C(=O)N[C@H]1CCO[C@@H]1c1cccnc1 286550403 XIMMZADLCKBJTN-DOTOQJQBSA-N 323.352 2.244 30 50 DEEA N#Cc1ccc(OC2CN(C(=O)C[C@@H](O)c3ccccc3)C2)cc1 130344208 KVBUZPOMXDLUIX-GOSISDBHSA-N 322.364 2.272 30 50 DEEA CCC[C@@H]1C[C@H]1N/C(=N/C)N1CCC(OC[C@H]2CCCO2)CC1 240934447 JCCZRAOSJNQZLW-DJIMGWMZSA-N 323.481 2.410 30 50 DEEA C#CCCC1(CCC(=O)N2CC[C@H](N(C)C)CC23CC3)N=N1 1875385222 OVMXCRMQAIBEKG-AWEZNQCLSA-N 302.422 2.427 30 50 DEEA CC(=O)N1CCO[C@@H]2CCN(c3cc(Cl)ccc3C#N)C[C@@H]21 886034069 HEYXVQNBAFBCIS-JKSUJKDBSA-N 319.792 2.038 30 50 DEEA C=CCn1ncc2c(O)nc(NCC3(N(C)C)CCCC3)nc21 1615612631 JZCCJROMRLMLHP-UHFFFAOYSA-N 316.409 2.004 30 50 DEEA Brc1ccccc1OCC#CCN1CCOCC1 16623372 FMOLYLDETGELGD-UHFFFAOYSA-N 310.191 2.164 30 50 DEEA COc1cccc([C@@H]2CC(=O)NC3=C2C(=O)CCC3)c1OC 1430822 LCHGPWKQCUAHOG-NSHDSACASA-N 301.342 2.314 30 50 DEEA C#CCCC1(CCNC(=O)Cc2ccc(-n3ccnc3)cc2)N=N1 2325886969 PHBDJGZVZLBCCX-UHFFFAOYSA-N 321.384 2.497 30 50 DEEA Cc1nc2ccc(/C(O)=N/C3CCS(=O)(=O)CC3)cc2o1 329964216 UITKRLFPNABGTC-UHFFFAOYSA-N 308.359 2.018 30 50 DEEA COc1ccc(CN2CCC[C@H](CC(N)=O)CC2)cc1C#N 585789577 UIXNXRYGLREROU-ZDUSSCGKSA-N 301.390 2.044 30 50 DEEA CC(C)c1ccc(OCC(=O)O/N=C(\N)c2ccccn2)cc1 4535088 LZZQJVAGQXLQGA-UHFFFAOYSA-N 313.357 2.448 30 50 DEEA C#CCCC1(CCC(=O)N2CC3(CC(CC(=O)OC)C3)C2)N=N1 2325892801 FSJRJTNUFQAMBJ-UHFFFAOYSA-N 317.389 2.144 30 50 DEEA C#CCCC1(CCC(=O)Nc2cccc(-c3nnn(C)n3)c2)N=N1 2325899948 FWURJRBLPDGPHG-UHFFFAOYSA-N 323.360 2.171 30 50 DEEA CC1(C)CC(=O)C(=CNCc2ccc3c(c2)OCO3)C(=O)C1 100441134 GYRSECPXJLFJST-UHFFFAOYSA-N 301.342 2.347 30 50 DEEA CC(C)(C)OC(=O)N1CC2(COC2)[C@](F)(/C(O)=N/C2CC2)C1 328592640 RISWUVFQVAVQIO-OAHLLOKOSA-N 314.357 2.081 30 50 DEEA CCN(C/C(O)=N/[C@H](c1nc(C)no1)C1CCOCC1)C1CC1 328615148 XUVDOTXFDIUKPS-HNNXBMFYSA-N 322.409 2.287 30 50 DEEA Cn1cc(C#N)cc1C(=O)N(CC1CCC1)C[C@@H]1CCCO1 215775740 HXTPKHGCDSLPGD-HNNXBMFYSA-N 301.390 2.318 30 50 DEEA COc1cccc(CN2CCC[C@H](C#N)C2)c1OCCN(C)C 215586619 HLSAJGNFAVSBAV-OAHLLOKOSA-N 317.433 2.371 30 50 DEEA CC[C@@]12OC(=N)[C@@](C#N)([C@@H]1C)C(C#N)(C#N)[C@H](c1ccncc1)O2 229973428 UJWZFMUVSLNJLA-XYZKALLWSA-N 321.340 2.446 30 50 DEEA COc1ccccc1OCC[N+]1C(=O)C(=NO)c2ccccc21 343516878 HVRIJWCLJPTOSJ-UHFFFAOYSA-N 312.325 2.264 30 50 DEEA N#Cc1cc2c(nc1N1CCC[C@@H]1[C@H]1CCCOC1)COCC2 1875299135 AIXFPXJSQNGMKT-WMLDXEAASA-N 313.401 2.421 30 50 DEEA C#CCCC1(CCC(=O)N[C@H]2Cc3ccccc3NC2=O)N=N1 1615000578 VGELOVVGPTUYOW-AWEZNQCLSA-N 310.357 2.022 30 50 DEEA C#CCCC1(CCNC(=O)[C@@H]2CCn3cc(CC)nc3C2)N=N1 2325891379 BZPMJVKOZNVKOY-CYBMUJFWSA-N 313.405 2.090 30 50 DEEA CCOc1cccc(OCC#CCN2CCN(CC)CC2)c1 23116702 ZLVGNDMDULYWCO-UHFFFAOYSA-N 302.418 2.105 30 50 DEEA Cc1ncsc1/C(O)=N/[C@H]1CCO[C@@H]1c1cnn(C)c1C 328613361 RPZIUWPTEPJIEQ-NWDGAFQWSA-N 306.391 2.328 30 50 DEEA N#Cc1ccc(O[C@@H]2COCC[C@H]2NC(=O)C2CC=CC2)cc1 223127185 JAWVZUBGVOGISD-IAGOWNOFSA-N 312.369 2.177 30 50 DEEA C#CCCC1(CCC(=O)NCc2ccc3c(c2)OCCO3)N=N1 952879189 BEDJZBIPSYEALC-UHFFFAOYSA-N 313.357 2.430 30 50 DEEA C=CCN(Cc1cccc(OC)c1)S(=O)(=O)N1CCCC1 952961151 PXCBYALWDRWOMK-UHFFFAOYSA-N 310.419 2.024 30 50 DEEA C=CCNc1ncnc2sc(C(=O)N(C)CCOC)c(C)c12 15072204 GRMXMVPORGHSIS-UHFFFAOYSA-N 320.418 2.316 30 50 DEEA NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1c1ccccc1F 5012140 QXFQWFDBBCAGOZ-UHFFFAOYSA-N 308.316 2.419 30 50 DEEA C=C(C)C(=O)Oc1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c1 100518051 GEZYWWQZBTZXQN-APYUEPQZSA-N 323.348 2.480 30 50 DEEA Cn1cnc2c(c1=O)CCN(/C(O)=N/[C@@H]1CCCCC1(C)C)C2 328643374 YVKQBGJZGVPTTD-CQSZACIVSA-N 318.421 2.021 30 50 DEEA CO[C@H]1CCN([C@H]2CCC[C@H]2NCc2cccc(C#N)c2F)C1 886082541 MTMVLOWHZUVUNE-BBWFWOEESA-N 317.408 2.429 30 50 DEEA Cc1n[nH]cc1CN[C@@H]1CCCN(c2ccc(C#N)cc2F)C1 109351900 NOGGSORLOCYNTN-OAHLLOKOSA-N 313.380 2.488 30 50 DEEA CCN(CC)C(=O)c1ccc[n+](CC(=O)Nc2ccccc2)c1 1726171 OUBXVLDXPSBLFM-UHFFFAOYSA-O 312.393 2.095 30 50 DEEA C=C(C)COc1ccccc1C(=O)NCc1cc(COC)[nH]n1 55575625 LCHGKKQYIVXDIX-UHFFFAOYSA-N 315.373 2.441 30 50 DEEA CCn1cc([C@H]2OCCC[C@@H]2/N=C(/O)c2cnc(C)cn2)cn1 328626977 MIBVUOUIQCTGFE-DZGCQCFKSA-N 315.377 2.226 30 50 DEEA C#CCCC1(CCNC(=O)C[C@H]2COc3cc(O)ccc32)N=N1 2325900619 CBLNCLLHRAUBCD-LBPRGKRZSA-N 313.357 2.340 30 50 DEEA CC#CC(=O)NC[C@H](Cc1ccc2ccccc2c1)C(=O)OC 253392293 QHASLTXNGAKJDR-KRWDZBQOSA-N 309.365 2.311 30 50 DEEA CCN1CCN(C(O)=Nc2cncc(C)c2)C[C@H]1c1ncc[nH]1 328622491 IKNUNNISUILLHZ-AWEZNQCLSA-N 314.393 2.037 30 50 DEEA N#Cc1ccc(CN2CCC[C@@H]2[C@H]2COCC[C@H]2O)c(F)c1 331983213 SVKOWSSTUVQJSI-DJIMGWMZSA-N 304.365 2.059 30 50 DEEA Cc1c(C#N)cccc1NC(=O)N(CCOCCO)C(C)C 338423717 NRIJLKBFXJYUMN-UHFFFAOYSA-N 305.378 2.118 30 50 DEEA O=[N+]([O-])c1ccc(/C=N\Nc2ncc(F)c(N3CCCC3)n2)o1 226094994 RNURHSZCCVHECX-APSNUPSMSA-N 320.284 2.163 30 50 DEEA COCCn1ccnc1[C@H]1N(C(=O)C2(C#N)CCC2)CC1(C)C 952890617 FJFGXNGXXMWMSS-CYBMUJFWSA-N 316.405 2.133 30 50 DEEA C#CCCC1(CCC(=O)N2CCO[C@@H](C(F)(F)F)C2)N=N1 952881495 OSAHMHXONDPWPL-SNVBAGLBSA-N 303.284 2.132 30 50 DEEA N#Cc1ccc(-c2ccncc2)[nH]c1=NC[C@H]1CCCC[C@@H]1O 1875266127 JNMICMRVYSPVLY-WBVHZDCISA-N 308.385 2.400 30 50 DEEA N#Cc1ccncc1NC[C@@H]1CCO[C@@H]1c1nc(C2CC2)no1 888078693 MNUAGYUUXFQMIA-JSGCOSHPSA-N 311.345 2.403 30 50 DEEA N#C[C@H](CC1CC1)C(=O)NCC(=O)Nc1ccc(Cl)cc1 170595782 GVUROASCESMEMO-NSHDSACASA-N 305.765 2.335 30 50 DEEA Cn1cc(OC2CN(c3c(C#N)ccc(Cl)c3F)C2)cn1 2325802495 KZVZVDDQGSWXDN-UHFFFAOYSA-N 306.728 2.352 30 50 DEEA C#CCCC1(CCC(=O)NCC23CCCN(CCC2)C3)N=N1 2325892631 URJXBUYCXCUHSS-UHFFFAOYSA-N 302.422 2.334 30 50 DEEA C[C@@H]1CCC[C@H]1C1=NC(=C2C=CC(=NS(C)(=O)=O)C=C2)NO1 328599665 STIHWUWYXHZICU-ZWNOBZJWSA-N 321.402 2.094 30 50 DEEA Cn1cc2c(n1)CCC[C@@H]2/N=C(/O)N[C@H]1CCC(O)=NC1(C)C 328758965 WIEQPLTXBMAVMB-AAEUAGOBSA-N 319.409 2.199 30 50 DEEA Cc1nsc(N2CCN([C@H](C)C(F)(F)F)CC2)c1C#N 253415491 KEXISPLWQRIMNZ-SECBINFHSA-N 304.341 2.396 30 50 DEEA Cc1nc(C(=O)N2[C@H](C(=O)O)C[C@H]3CCCC[C@@H]32)ccc1C#N 262437575 GMBULFFHTLCWQR-UGFHNGPFSA-N 313.357 2.120 30 50 DEEA Cc1cc(C#N)cnc1N1CC[C@@H](C2CC2)[C@@H]1c1nnc(O)n1C 1875399749 IOPHPJWRRMXJCZ-UONOGXRCSA-N 324.388 2.073 30 50 DEEA N#C[C@H]1CSCCN1C(=O)c1cc(F)c(F)c(F)c1F 271712706 JXWASLHWXCILQN-LURJTMIESA-N 304.268 2.324 30 50 DEEA N#Cc1cccc(S(=O)(=O)N2CC[C@@H](c3ccccn3)C2)c1 798476665 MEABUYXIELUJAK-CQSZACIVSA-N 313.382 2.131 30 50 DEEA CC(C)(C)OC(=O)N1CC(NC(=O)CC#N)(c2ccccc2)C1 1616040619 RKMIBWBLKDHYDV-UHFFFAOYSA-N 315.373 2.162 30 50 DEEA C=CCNCc1ccc(OC[C@@H](O)CN(C)C(C)C)c(OC)c1 12835122 ACMIGOPRDGCIQP-INIZCTEOSA-N 322.449 2.051 30 50 DEEA C=CCOc1ccc(C2N3CC4(C)CN2CC(C)(C3)C4=O)cc1 19319653 BMNJFOIRTFFPRC-UHFFFAOYSA-N 312.413 2.477 30 50 DEEA N#Cc1cnn2c(=O)nc(S[C@H]3CCC4(CCCC4)C3)[nH]c12 2325873499 JBTPCNNMFDSJIC-NSHDSACASA-N 315.402 2.494 30 50 DEEA CC(=O)C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1ccccc1 381107 JYLLIPVKTXKOIT-HIFRSBDPSA-N 301.342 2.150 30 50 DEEA CCS(=O)(=O)c1ccc(CNc2cccc(C#N)n2)cc1 225551973 AJLXDRHGZXXSBJ-UHFFFAOYSA-N 301.371 2.359 30 50 DEEA CC(O)=Nc1ccn([C@H]2CCN(C(=O)[C@H](C)OCC3CC3)C2)n1 328612350 OMBWTTONRFKLBM-FZMZJTMJSA-N 320.393 2.080 30 50 DEEA CC(O)=Nc1ccn([C@@H]2CCN(C(=O)CC[C@H]3CCCO3)C2)n1 328612939 QDOYJHKEBOSPDM-ZIAGYGMSSA-N 320.393 2.224 30 50 DEEA N#CCNC(=O)CSc1ncnc2sc3c(c12)CCCC3 169982270 GREUCZRPNOAJCA-UHFFFAOYSA-N 318.427 2.302 30 50 DEEA C=CCOc1ccc(CN2C[C@@H]3COCC[C@]3(C(=O)O)C2)cc1 1772705691 PAWCPVQADVRHLW-QAPCUYQASA-N 317.385 2.175 30 50 DEEA N#Cc1ccc(N2CCN(c3nc4ccc(F)cc4[nH]3)CC2)nc1 2325873478 INSQWQZFORMQRX-UHFFFAOYSA-N 322.347 2.295 30 50 DEEA C=CCN(CC=C)C(=O)N1CC[C@@](C(=O)O)(C(F)(F)F)C1 111240313 MFKPBXAWBAZEAH-GFCCVEGCSA-N 306.284 2.119 30 50 DEEA COCC1(CNc2nc(C)c(C#N)cc2Cl)CCNCC1 261655338 KBXXKWOIOKKRBC-UHFFFAOYSA-N 308.813 2.343 30 50 DEEA C[C@@H](Cc1ccco1)N1CC(=O)C(c2nc3ccccc3[nH]2)=C1N 218531572 DGHTZTXVBIFUFF-NSHDSACASA-N 322.368 2.299 30 50 DEEA CC(C)(C)OC(=O)N1CC[C@H]([C@@H]2CCCN(C(=O)CC#N)C2)C1 408520752 VKAGKWNSCCWIKV-KGLIPLIRSA-N 321.421 2.396 30 50 DEEA C#CCN(CCNC(C)=O)Cc1ccc(Br)s1 408515874 SHEPSYQUUZYDBE-UHFFFAOYSA-N 315.236 2.082 30 50 DEEA CCn1cc(C/N=C(/O)N2CCC(N3CCCCC3)CC2)cn1 329701164 HEWACBRADNKUEV-UHFFFAOYSA-N 319.453 2.267 30 50 DEEA C=CCN1CCN(c2nccc(-c3ccc(C)nc3C)n2)CC1 71751513 SCKUTMFLCROARM-UHFFFAOYSA-N 309.417 2.463 30 50 DEEA C=CC[C@@]1(C(C)C)NC(=O)N(c2ccc3c(c2)OCO3)C1=O 1875304519 MJDLIBQKJXPYST-INIZCTEOSA-N 302.330 2.442 30 50 DEEA C#CCCC1(CCC(=O)NCc2cc(C)c(C(=O)O)o2)N=N1 952876245 ILRVQHKHAFSXLA-UHFFFAOYSA-N 303.318 2.258 30 50 DEEA C=C(C)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCCC 12377505 VWXAJYOVPMWZMK-UHFFFAOYSA-N 322.434 2.282 30 50 DEEA CCn1nccc1[C@@H]1OCC[C@H]1C(O)=Nc1nnc(C)s1 328627127 MKDDOPRRBLWZRZ-MWLCHTKSSA-N 307.379 2.429 30 50 DEEA CC(O)=Nc1ccn([C@H]2CCN(C(=O)C[C@@H]3CCCCO3)C2)n1 328612138 OAMIHRUPGKOLDK-KBPBESRZSA-N 320.393 2.224 30 50 DEEA CC1CCC(C/N=C(/O)NC[C@@H]2CCCS(=O)(=O)C2)CC1 329514883 YGUPTGOVKHATEX-RUXDESIVSA-N 316.467 2.141 30 50 DEEA C[C@H](/N=C(/O)N(C)[C@@H](C)c1cccc(O)c1)c1nncn1C 330666335 HUZRVRALSVKGEH-QWRGUYRKSA-N 303.366 2.189 30 50 DEEA N#Cc1ncccc1NCC(=O)N[C@@H]1CCOc2ccccc21 377998131 ZSKFKRAKMHAASB-CYBMUJFWSA-N 308.341 2.005 30 50 DEEA C=CC[C@]1(CO)CCCN(S(=O)(=O)c2ccccc2F)C1 91325343 WAJFCLBIDJCLER-HNNXBMFYSA-N 313.394 2.165 30 50 DEEA N#Cc1ncn(CCCN2CCC(Cc3ccccc3)CC2)n1 952994517 QBHMINRKFPJLCT-UHFFFAOYSA-N 309.417 2.495 30 50 DEEA Cc1c(Cl)cnc(N2CCC[C@H](CC(N)=O)CC2)c1C#N 585783695 CETPJAJFHGCMOM-NSHDSACASA-N 306.797 2.397 30 50 DEEA CC(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1ccccc1Cl 19882021 UUJWDJTXUIYDQR-CQSZACIVSA-N 322.792 2.186 30 50 DEEA C[C@H]1CN(CCOC2(C#N)CCC2)C[C@@H](C)N1CC(F)(F)F 2325771807 RJHLDISMVXRAAY-BETUJISGSA-N 319.371 2.406 30 50 DEEA CC(C)(C#N)c1ccccc1CN1CC2(CC2)CS1(=O)=O 2325783593 KIERNMQGXCHXSU-UHFFFAOYSA-N 304.415 2.413 30 50 DEEA C=CC[C@@]1(C(=O)O)CCCN(C(=O)C2CCC(CN)CC2)C1 91595457 SJPDWGJNTQUKCZ-MQBCKMQZSA-N 308.422 2.021 30 50 DEEA N#Cc1cnc(N[C@H]2CCCN(c3ccccc3F)C2=O)cn1 128637938 RQTZAWOZJRQYNJ-ZDUSSCGKSA-N 311.320 2.095 30 50 DEEA Cc1nc(C(=O)N2[C@H](C(=O)O)C[C@@H]3CCCC[C@@H]32)ccc1C#N 262437539 GMBULFFHTLCWQR-CQDKDKBSSA-N 313.357 2.120 30 50 DEEA Cc1noc([C@@H]2[C@@H](C)OCCN2Cc2ccc(F)c(C#N)c2)n1 331877361 HWTNDIVTVTUCRO-BMIGLBTASA-N 316.336 2.351 30 50 DEEA N#Cc1ccc(Cl)c(C(=O)Nc2cnn(-c3ncccn3)c2)c1 353360975 OLQULKDDXUMUGL-UHFFFAOYSA-N 324.731 2.440 30 50 DEEA N#C[C@H]1CSCCN1C(=O)C1CC(OCc2ccccc2)C1 376146258 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DEEA C=CC[C@@H]1S/C(=N\N=C/c2cccc([N+](=O)[O-])c2)NC1=O 12343627 YXLDLEMZZPAZDT-KSSSLANASA-N 304.331 2.092 30 50 DEEA Cc1cc(C)nc(NC2=NCCN2/C(O)=N/C2CCCCC2)n1 1264265 UPZPIKFFPCFPSR-UHFFFAOYSA-N 316.409 2.424 30 50 DEEA Cc1cnc(CC/N=C(/O)c2c[nH]nc2[C@H]2CCOC2)s1 328634828 UGZGPIQXCBTYHU-JTQLQIEISA-N 306.391 2.226 30 50 DEEA C#CCCC1(CCC(=O)N2CC3(CCC3)[C@@](F)(C(=O)O)C2)N=N1 952876393 PFFOTHNTTNXVMG-INIZCTEOSA-N 321.352 2.148 30 50 DEEA C#CCCC1(CCC(=O)N2CCC[C@@H](c3nc(C)no3)C2)N=N1 952882403 VIYXKSFTUHOZBB-CYBMUJFWSA-N 315.377 2.440 30 50 DEEA C[C@@H]1CCc2nc(NC(=O)N3CCO[C@@](C)(C#N)C3)sc2C1 1646308461 FTSGJMMEQXCWDH-BMIGLBTASA-N 320.418 2.414 30 50 DEEA C=C(Cl)C[C@@H](NS(=O)(=O)c1cc(C)c(C)s1)C(=O)O 863419847 FEUZKXCJBFASEV-SECBINFHSA-N 323.823 2.239 30 50 DEEA C[C@H]1CCC[C@H]1C1=NC(=C2C=CC(=NS(C)(=O)=O)C=C2)NO1 328599661 STIHWUWYXHZICU-GXFFZTMASA-N 321.402 2.094 30 50 DEEA COCCn1ccnc1[C@H]1N(C(=O)C#CC(C)C)CC1(C)C 952890911 NCLPPCXSBAQZAK-OAHLLOKOSA-N 303.406 2.098 30 50 DEEA CC1(C)COB(c2ccc(I)cc2)OC1 169807043 JKKCLZFCRZKJEG-UHFFFAOYSA-N 315.947 2.059 30 50 DEEA in-vitro C[C@H](NC(=O)N1C[C@H](C)N(CC#N)[C@H](C)C1)c1ccccc1 585137646 MBNKOKDJELITIH-ZNMIVQPWSA-N 300.406 2.375 30 50 DEEA CC(C)(C)C[C@@H](CC(=O)O)NS(=O)(=O)c1ccccc1C#N 317403994 SGDTXCLTUFRGTA-GFCCVEGCSA-N 324.402 2.116 30 50 DEEA CCOC(=O)[C@@]1(C#N)C2(CCCCC2)[C@@]1(C#N)C(=O)OCC 15635903 AHUDKFQDRMNGNC-IYBDPMFKSA-N 304.346 2.097 30 50 DEEA N#Cc1cccnc1N1CCC2(CC1)C(=O)Nc1ccccc12 72159112 OMJXUUSOUCOTKI-UHFFFAOYSA-N 304.353 2.444 30 50 DEEA CCOC1(c2nccn2C)CN(c2nc(Cl)c(C#N)s2)C1 1776005880 ODNRTQOQYRTHDO-UHFFFAOYSA-N 323.809 2.154 30 50 DEEA C#CCCC1(CCC(=O)N2CC[C@H](C(=O)O)[C@H]3CCC[C@@H]32)N=N1 1616030925 HNSIXSHRZOIQHG-RDBSUJKOSA-N 317.389 2.444 30 50 DEEA C[C@H]1SC(/N=C/c2ccc(Br)cc2)=NNC1=O 15922268 GJRZCFSIELGOPP-NRLRWNIESA-N 312.192 2.391 30 50 DEEA C/N=C(/O)C1CCN(S(=O)(=O)CC23CCC(CC2)C3)CC1 329733352 JNUNMRADPUJYAZ-UHFFFAOYSA-N 314.451 2.195 30 50 DEEA CC(C)c1[nH][nH]c(=NCc2cnn([C@H]3CC3(F)F)c2)c1C#N 2325783925 LCGYCLRARVBNIX-NSHDSACASA-N 306.320 2.215 30 50 DEEA COc1ncc(-c2cc(-c3c(C)n[nH]c3C)nc(N)c2C#N)cn1 71752226 UJSHOKMLSJGPHT-UHFFFAOYSA-N 321.344 2.008 30 50 DEEA CCN(CC(=O)O)C1CC(/N=C(/O)c2ccc(OC)c(F)c2)C1 328643579 RLGXTGHYVNWHMA-UHFFFAOYSA-N 324.352 2.076 30 50 DEEA CCc1ccnc(C(=O)N2CC[C@H](Oc3ccc(C#N)cn3)C2)c1 366383889 IEIVFXQQODXXJG-HNNXBMFYSA-N 322.368 2.204 30 50 DEEA CCOC(=O)c1ccc(N/C(N)=N\c2nc(C)cc(C)n2)cc1 19773988 CMUPROWAPSNZIE-UHFFFAOYSA-N 313.361 2.328 30 50 DEEA Cc1nscc1/C(O)=N/C[C@@H]1C[C@H](F)CN1c1cccnn1 328654929 XVRXLXHPYKJETI-QWRGUYRKSA-N 321.381 2.163 30 50 DEEA Cc1ccc(O)c(N=C(O)[C@@H]2CCO[C@H]2c2ccnn2C)n1 328651009 VSXQZROSJXGKPQ-ZWNOBZJWSA-N 302.334 2.195 30 50 DEEA Cc1cc(C)n(CC(=O)N[C@@H]2CCCC[C@H]2C)c(=O)c1C#N 4384533 ZDYRGWUWQVBHNV-IAQYHMDHSA-N 301.390 2.032 30 50 DEEA CCCNC1=C(C(=O)CCC)C(=O)[C@@H](C(=O)OC)C(C)(C)C1 100319418 PVTGMJVXKGTMCY-AWEZNQCLSA-N 309.406 2.398 30 50 DEEA N#Cc1cccc(CC/N=C(/O)N2CC[C@H]([C@@H]3CCOC3)C2)c1 328588221 ZRXLUZWQZBERBY-DLBZAZTESA-N 313.401 2.373 30 50 DEEA N#Cc1ccc(CN2CC[C@H](C(=O)N3CCCC3)C2)cc1F 376533358 QUKLVCCFHNEPEM-HNNXBMFYSA-N 301.365 2.142 30 50 DEEA N#Cc1cccnc1N1CCC(NC(=O)[C@@H]2C[C@@H]3C=C[C@H]2C3)CC1 223226772 QIAOWUARXVSCKM-JKIFEVAISA-N 322.412 2.250 30 50 DEEA CC1(C)Cc2cc(S(=O)(=O)N[C@]3(C#N)CC3(C)C)ccc2O1 291018004 WZHLBDZPENAVRI-INIZCTEOSA-N 320.414 2.371 30 50 DEEA N#Cc1cccc(/C=C/C(=O)N2CCC[C@H]2Cn2ccnc2)c1 177803564 KNHSBJPMAVRCCJ-LXXRFIIISA-N 306.369 2.459 30 50 DEEA C#CC[C@@H]1CCCN(c2nnnn2[C@H]2CCOC(C)(C)C2)C1 952880598 WIPMASMAHLEHBY-KGLIPLIRSA-N 303.410 2.043 30 50 DEEA C#C[C@H](C)NC(=O)NCC1CCN(Cc2cccs2)CC1 187726943 GMHQRRNRKFGGTM-ZDUSSCGKSA-N 305.447 2.281 30 50 DEEA N#Cc1ccc(NCC(=O)N2CCC[C@@H]2c2ncccn2)cc1 585127863 LHFROYUGCPJJMG-OAHLLOKOSA-N 307.357 2.124 30 50 DEEA Cn1c(O)nnc1[C@@H]1[C@@H](C2CC2)CCN1Cc1ccc(C#N)cc1 1857527778 FGZLIKGLTSHDOU-CVEARBPZSA-N 323.400 2.366 30 50 DEEA C=CCNC(=O)C[C@H](NC(=O)C(F)(F)F)c1ccccc1 3153204 WJIYMPQTMSUCJV-NSHDSACASA-N 300.280 2.099 30 50 DEEA C#Cc1cccc(N(C)C(=O)c2cc(N3CCOCC3)ccn2)c1 130700419 IQGTVCWGVKQQHQ-UHFFFAOYSA-N 321.380 2.176 30 50 DEEA C#CCOc1cccc(NC(=O)N[C@@H](C)Cc2cc(C)[nH]n2)c1 159945932 ZDCABXLALBQAKH-LBPRGKRZSA-N 312.373 2.483 30 50 DEEA N#Cc1cccc(N2CCN(CCOc3ccccc3)CC2)n1 339217242 QANXBJOUHJGMID-UHFFFAOYSA-N 308.385 2.154 30 50 DEEA CC(C)[C@H]1CN(Cc2ccccc2)C[C@@H]1C(=O)N1CC(C#N)C1 1875335364 FNFIZCMIKBWOOY-MSOLQXFVSA-N 311.429 2.373 30 50 DEEA C=C(Cl)C[C@@H]1NC(=O)N(c2cnc(C(C)(C)C)nc2)C1=O 900199013 BWRGHHJCNZUHLV-JTQLQIEISA-N 308.769 2.342 30 50 DEEA C(=N/N=C1\CCCCCN1)\c1ccc(N2CCOCC2)cc1 265415 IXQAOAVLQZZTDR-XMHGGMMESA-N 300.406 2.419 30 50 DEEA CC(=O)C1=C(O)C(=O)N(CCC(=O)O)[C@H]1c1ccc(Cl)cc1 84672 VAKNZNUJAMJGJQ-ZDUSSCGKSA-N 323.732 2.099 30 50 DEEA C=CCN(Cc1ccc(F)cc1)C(=O)[C@@H](C)S(=O)(=O)CC 55198524 RHERPCJOQUGFIA-GFCCVEGCSA-N 313.394 2.164 30 50 DEEA CCN(C[C@H](C)C#N)C(=O)[C@@H]1CCCN(C(=O)NCC(C)C)C1 131619251 GPTVXZLATFXHLV-HUUCEWRRSA-N 322.453 2.072 30 50 DEEA O=C(O)CCCCC(=O)CC[C@H]1C(=O)C=C[C@@H]1CCC(=O)O 71789389 KPFBKANRLYZJQP-DGCLKSJQSA-N 310.346 2.217 30 50 DEEA in-vitro CC(C)OC[C@H]1CN(Cc2cc(C#N)c(F)cc2F)CCO1 952992621 ARTWUAHYQGFDMD-CQSZACIVSA-N 310.344 2.462 30 50 DEEA O[C@@H](C#C[C@@H](O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl 5368627 FYEGEPRXCPPUNN-ZXZARUISSA-N 320.814 2.452 30 50 DEEA COc1ccc(/C(N)=N/OC(=O)COc2ccccc2C)cc1 4191788 IFJDHNCSQBYBLM-UHFFFAOYSA-N 314.341 2.246 30 50 DEEA CC(=O)N1CCO[C@H]2CCN(c3ccc(Cl)cc3C#N)C[C@H]21 886034136 UMAIDTABHINZPS-CVEARBPZSA-N 319.792 2.038 30 50 DEEA CC(C)C[C@H](CC(=O)O)C(=O)N[C@@H]1Cc2ccc(C#N)cc2C1 899831924 BWVGHBJVJVDRCI-HZPDHXFCSA-N 314.385 2.279 30 50 DEEA CN1CC[C@@H](C/N=C(/O)c2c[nH]c(C#N)c2)[C@@H]1c1cccnc1 328617586 CVZCYGAKBNNJGE-BBRMVZONSA-N 309.373 2.279 30 50 DEEA N#Cc1cc(CN2CCC[C@@H]2[C@H]2COCC[C@H]2O)ccc1F 331972749 RUTBIGVGEMTRPL-DJIMGWMZSA-N 304.365 2.059 30 50 DEEA COc1ccc(CCNC=C2C(=O)CCCC2=O)cc1OC 100639060 PHYIKTLWJCMMCD-UHFFFAOYSA-N 303.358 2.042 30 50 DEEA C#C[C@](C)(CC)NS(=O)(=O)c1cc(Cl)ccc1OC 384692 FRQQCEHLRKOFFQ-CYBMUJFWSA-N 301.795 2.429 30 50 DEEA C#C[C@@H](NC(=O)Nc1ccc(S(C)(=O)=O)cc1)C(C)(C)C 491627590 LBRSNZHCGOWZMR-CYBMUJFWSA-N 308.403 2.260 30 50 DEEA CC(C)c1ccc(N2C(=S)N[C@@H]3C[S@@+](=O)(O)C[C@H]32)cc1 334158172 VJXPIMCMODDROK-CHWSQXEVSA-P 311.452 2.228 30 50 DEEA C=C(C)C[C@H](C)C(=O)N[C@@H]1C[C@H](C(=O)OC(C)(C)C)C[C@@H]1O 585126932 LSHDXNMIEBOCNF-FQUUOJAGSA-N 311.422 2.186 30 50 DEEA Cc1nc(-c2ccc([C@H]3CNC(=O)C3)cc2)c(C#N)cc1C(=O)O 1875247182 YHQLNJZGRPMDPZ-CQSZACIVSA-N 321.336 2.230 30 50 DEEA CCc1cnccc1C(=O)N1CC(Oc2ccc(C#N)cc2)C1 130423154 HZPZTPCMSWFKRL-UHFFFAOYSA-N 307.353 2.419 30 50 DEEA Cn1cc(C#N)c(NC(=O)c2cc(C3CC3)n(C(C)(C)C)n2)n1 266967629 CFHSABGKSLQBCT-UHFFFAOYSA-N 312.377 2.373 30 50 DEEA C=CCSCC(=O)N(CCO)Cc1cccc(OCC)c1 55088696 FFQIMWDQOXHAIU-UHFFFAOYSA-N 309.431 2.325 30 50 DEEA C[C@@H]1CSCCN(C(=O)NCCOc2ccc(C#N)cc2)C1 192336767 RWSVLBKXLNHKBN-ZDUSSCGKSA-N 319.430 2.332 30 50 DEEA CC1(C)OB(c2ccc(OCCn3ccnc3)cc2)OC1(C)C 202940441 URUDBWABPAPLGQ-UHFFFAOYSA-N 314.194 2.261 30 50 DEEA CC[C@H](OC1CCCC1)C(=O)Nc1n[nH]c(C2CC2)c1C#N 580670573 YJILVVADCYOMGN-ZDUSSCGKSA-N 302.378 2.835 30 50 DEEA Cc1cc(C(=O)N2CC(C)(C#N)C2)c(C)n1[C@@H]1CCCOC1 599865200 CDSHMBARLVDEQM-CQSZACIVSA-N 301.390 2.442 30 50 DEEA O=C(Cc1scnc1-c1cccs1)ON1C(=O)CCC1=O 1775965219 NASUNDKQBPNOGA-UHFFFAOYSA-N 322.367 2.021 30 50 DEEA C=CCn1ncc2c(O)nc(N3CCC[C@H]3c3ccon3)nc21 1875295424 XRAXMVVQAFYESB-LBPRGKRZSA-N 312.333 2.047 30 50 DEEA CCn1nccc1CN1CC[C@@H](n2ccc(N=C(C)O)n2)C1 328618343 DQLXXFHPJFDEOR-CQSZACIVSA-N 302.382 2.154 30 50 DEEA COc1nccc(N2CCCN(c3ccnc(C)c3)CC2)c1C#N 77388002 MIIBEXFYSKVUCH-UHFFFAOYSA-N 323.400 2.382 30 50 DEEA C=C(C)CNC(=O)Nc1ccc(S(=O)(=O)C(F)F)cc1 156176405 YCOZXWJFISPNCU-UHFFFAOYSA-N 304.318 2.381 30 50 DEEA N#C[C@H]1CN(C(=O)c2c[nH]nc2-c2cc3ccccc3o2)CCO1 186689699 FJLHPRODIDLRBD-LBPRGKRZSA-N 322.324 2.187 30 50 DEEA CC1CCN(C/C(O)=N/[C@@H]2CCO[C@@H](c3cncn3C)C2)CC1 328632419 RTYJOEISPRHMAM-GDBMZVCRSA-N 320.437 2.329 30 50 DEEA N#CC[C@@]1(O)CCN(C(=O)c2cccc(OC3CCCC3)c2)C1 592840605 QFDCQPYNWNBCTJ-GOSISDBHSA-N 314.385 2.499 30 50 DEEA C=C1CC(CC(=O)N2CCC[C@@H](c3ocnc3C(=O)O)C2)C1 2325788356 AKZKURXQGWSZPJ-GFCCVEGCSA-N 304.346 2.435 30 50 DEEA CCNc1ncc(B2OC(C)(C)C(C)(C)O2)c(C)c1[N+](=O)[O-] 170006700 BOOOTZUWTPJJHC-UHFFFAOYSA-N 307.159 2.029 30 50 DEEA COc1nccc(N(C)Cc2nc(-c3ccccn3)no2)c1C#N 77341269 AAFSQCGHQVRHKE-UHFFFAOYSA-N 322.328 2.043 30 50 DEEA N#CC1(c2ccccc2)CCN(C(=O)CCCn2cncn2)CC1 826688560 YUQZJKPSMWNLOO-UHFFFAOYSA-N 323.400 2.142 30 50 DEEA CCN(CC)c1ccc(/C=N/N=C2\NC(=O)[C@@H](C)S2)cc1 5061350 VYFDDSLTQSKMGT-HPUUJOOBSA-N 304.419 2.474 30 50 DEEA COc1cc(B2OC(C)(C)C(C)(C)O2)cc(Br)n1 169956101 KMRFECRRFKCUDV-UHFFFAOYSA-N 313.988 2.152 30 50 DEEA Cn1cc(CN2C[C@@H](F)C[C@H]2C/N=C(/O)C2=CCCC2)cn1 328630946 JYDQCFOTJLFCQY-GJZGRUSLSA-N 306.385 2.399 30 50 DEEA C[C@H]1CN(C(=O)N[C@H](C)c2ccccc2)C[C@@H](C)N1CC#N 585137645 MBNKOKDJELITIH-QLFBSQMISA-N 300.406 2.375 30 50 DEEA C#CCCC1(CCC(=O)N2CC[C@]3(C(=O)O)CCC[C@@H]23)N=N1 2325901258 ZUFHWLALFFMBFZ-IUODEOHRSA-N 303.362 2.198 30 50 DEEA C[C@H](CCN(C)Cc1ccc(C#CCO)s1)N1CCCC1 1506412243 ALOKHYBWFYBHDX-OAHLLOKOSA-N 306.475 2.398 30 50 DEEA CC(O)=Nc1ccn([C@H]2CCN(C(=O)c3cccc(C)n3)C2)n1 328615792 ZIACTSJEVXDKFD-ZDUSSCGKSA-N 313.361 2.282 30 50 DEEA CCN1CCN(/C(O)=N/Cc2ccccc2)C[C@@H]1c1ncc[nH]1 328638891 WRTPCAINTLTYPZ-OAHLLOKOSA-N 313.405 2.203 30 50 DEEA N#C[C@H]1N(C(=O)c2ccc(F)cn2)CCC[C@]12CCCCO2 328695307 CZQNTYWAMJLXCI-GDBMZVCRSA-N 303.337 2.288 30 50 DEEA C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)c1cc(OC)nc(OC)n1 67673208 ARSXHANISPGVSG-VXGBXAGGSA-N 303.362 2.229 30 50 DEEA CCCCNC(=O)[C@@H]1CC[C@@H](C)N(C(=O)CC(C)(C)C#N)C1 330729021 NTEDRBYDOBJKNN-ZIAGYGMSSA-N 307.438 2.470 30 50 DEEA N#Cc1ccc(CN2CCc3ccccc3[C@H]2C(N)=O)cc1F 372814258 YRLXVYNIDJPHSG-KRWDZBQOSA-N 309.344 2.282 30 50 DEEA CN(C[C@@H]1OCCN(C)[C@H]1c1ccccc1)c1ccncc1C#N 582502209 RZGRGUDEJUBKLS-OALUTQOASA-N 322.412 2.461 30 50 DEEA C=C(CNC(=O)N(C)Cc1nnc2n1CCC2)c1ccccc1 1615538850 SUHRVOMYSKWRNW-UHFFFAOYSA-N 311.389 2.079 30 50 DEEA Cn1cc([C@@H]2CCN(/C(O)=N/CC3(C(F)(F)F)CC3)C2)cn1 329398176 YBBFBPNTXIEHFD-SNVBAGLBSA-N 316.327 2.466 30 50 DEEA C#CCCC1(CCNC(=O)c2ccc(Cc3nc[nH]n3)cc2)N=N1 2325887430 QJNINCJRKHYQNM-UHFFFAOYSA-N 322.372 2.091 30 50 DEEA CC1(C)C(c2ccc(F)cc2)=[N+]([O-])[C@]2(CCCCC2=O)N1O 1778592 TYJXZQQAPBGZAW-MRXNPFEDSA-N 306.337 2.448 30 50 DEEA C[C@@H]1OCC[C@H]1/C(O)=N/C[C@@H]1CCN(C)[C@H]1c1cccnc1 328619940 GMSNKRAALOGVFK-HNKHHVNMSA-N 303.406 2.456 30 50 DEEA C[C@@H]1CN(c2c(C#N)nnc3ccccc23)CCN(C2CC2)C1 294864963 DLKBHQPOAWRXGS-ZDUSSCGKSA-N 307.401 2.422 30 50 DEEA N#CCSCC(=O)N[C@H]1CCO[C@@H]1c1ccc(F)c(F)c1 182405016 SLOTXBOCIOZADU-GXTWGEPZSA-N 312.341 2.168 30 50 DEEA C[C@]1(O)CCOC2(CCN(Cc3cccc(C#N)c3)CC2)C1 257192154 SRHAXPOGACRFER-KRWDZBQOSA-N 300.402 2.454 30 50 DEEA CCO[C@@H]1C[C@@](CO)(NCc2ccc(C#N)cc2F)C1(C)C 186579869 IZFTVVCVCSFWQG-WBVHZDCISA-N 306.381 2.353 30 50 DEEA C[C@@H](/C(O)=N/CC1(C2CC2)CC1)S(=O)(=O)C1CCOCC1 328657608 PJNVPSLMHVNSCC-NSHDSACASA-N 315.435 2.115 30 50 DEEA Cc1ccc(C#N)c(N2CCN(C3CCCC3)[C@@H](CCO)C2)n1 106978077 DGNQVUWHANPUPE-KRWDZBQOSA-N 314.433 2.077 30 50 DEEA N#CC[C@@H](CC(=O)N1CCc2c(O)ncnc2C1)c1ccccc1 356746912 QQEZBOIUVBGAQT-AWEZNQCLSA-N 322.368 2.154 30 50 DEEA CC(C)(O)c1cn([C@@H]2CCCC[C@@H]2/N=C(/O)[C@H]2CCCO2)nn1 328607364 VXMISZKKKRPLDX-YNEHKIRRSA-N 322.409 2.125 30 50 DEEA O=[N+]([O-])c1ccc(N/N=C2/CCOC[C@@H]3C[C@@H]23)c([N+](=O)[O-])c1 43761490 IMXOTQRSZROVDG-YTUMRLNUSA-N 306.278 2.327 30 50 DEEA COC(=O)C1(C#N)CCN(C(=O)c2cccc(C)c2C)CC1 408519808 GMHDVXHEWFNCEN-UHFFFAOYSA-N 300.358 2.222 30 50 DEEA CNC(=S)N/N=C/c1ccc(-c2ccccc2C(=O)OC)o1 450691 FWXCZVRXAFHOGL-RQZCQDPDSA-N 317.370 2.161 30 50 DEEA N#CC1(c2cccnc2)CCC2(CC1)NC(c1ccncc1)=NO2 2325768127 OLTGIBJIFANHKP-UHFFFAOYSA-N 319.368 2.490 30 50 DEEA COc1cccc2cc(C(=O)C[n+]3ccc(C)cc3)c(=O)oc12 2956516 NCJCDBPPVIPDSC-UHFFFAOYSA-N 310.329 2.280 30 50 DEEA Clc1cccc(/C=N/Nc2cc(N3CCOCC3)ncn2)c1 4947114 QBMHQNUBALRXMT-VXLYETTFSA-N 317.780 2.413 30 50 DEEA CC(=O)C1=C(C)Nc2sc(C(N)=O)c(N)c2[C@@H]1c1ccco1 6682016 SVJGGNYIKBPFGZ-SNVBAGLBSA-N 317.370 2.443 30 50 DEEA O=C(C1=C(O)c2ccccc2S(=O)(=O)N1)c1ccccc1 100806332 ZMZZZTDKYPNUNC-UHFFFAOYSA-N 301.323 2.088 30 50 DEEA N#Cc1ccnc(N2CCOCC3(CCCC3)C2)c1[N+](=O)[O-] 239667957 BSHIDFUEIKSLJS-UHFFFAOYSA-N 302.334 2.258 30 50 DEEA Cc1c(CN2CCC[C@@H](CCC(=O)N(C)C)C2)cc(C#N)n1C 72170021 AVCJWWJSIPUWIL-HNNXBMFYSA-N 316.449 2.286 30 50 DEEA N#C[C@@H]1CCC[C@@H]1NC(=O)Nc1c[nH]nc1-c1nccs1 333501074 CTJLQBNRNLOFLJ-IUCAKERBSA-N 302.363 2.347 30 50 DEEA CCOC(=O)CCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1 203580006 TWEASIMQUAROOZ-UHFFFAOYSA-N 304.195 2.482 30 50 DEEA N#Cc1ccc(Cl)cc1NCc1cccc(S(N)(=O)=O)c1 301199072 LQENJEBVQFJWBQ-UHFFFAOYSA-N 321.789 2.471 30 50 DEEA CC(=O)N(C[C@H]1CCCN1C(O)=Nc1cc(C)ccn1)C1CC1 328638152 OYUBEGPIWLARIN-OAHLLOKOSA-N 316.405 2.411 30 50 DEEA COc1cccc([C@H]2CCCN2C(=O)Cn2ccnc2C#N)c1 364053325 DOELRKUSDRAWQC-OAHLLOKOSA-N 310.357 2.127 30 50 DEEA COc1cc(-c2cc(C(=O)O)cc3nccnc23)cnc1C#N 2325829578 NAQQEJIMTCSGHJ-UHFFFAOYSA-N 306.281 2.270 30 50 DEEA C#CCCC1(CCC(=O)N2CC[C@H](CC(=O)O)C2(C)C)N=N1 2325900601 BIZOREKUFKJCGI-GFCCVEGCSA-N 305.378 2.444 30 50 DEEA C=CC[C@H]1N(C(=O)CCC(=O)N2CCOCC2)CCCC1(C)C 347457149 YNLYSSSXXNNDMU-OAHLLOKOSA-N 322.449 2.219 30 50 DEEA C=CCN1CCN(C(=O)[C@@H](C)Oc2ccc(CC)cc2)CC1 20192668 XEAJUMWQPXQRCE-OAHLLOKOSA-N 302.418 2.347 30 50 DEEA CCc1nc(CNC(=O)c2ccc(C#CC(C)(C)O)o2)cs1 217007297 XGJDXNFEXIHFFP-UHFFFAOYSA-N 318.398 2.351 30 50 DEEA N#CC1(C#N)[C@H](c2ccco2)N[C@@]23CCCC[C@H]2[C@@]1(C#N)C(=N)O3 245257422 ZMVUGEXYMOTYHF-MGBSGCIJSA-N 321.340 2.361 30 50 DEEA CN(C)Cc1cc(O[C@@H]2CCN(c3ncccc3C#N)C2)ccn1 886028016 PCCATUYLDHPVHP-QGZVFWFLSA-N 323.400 2.068 30 50 DEEA C=CCn1nnnc1SCC(=O)Nc1c(C)cccc1C 11689887 DGQXTGDLQZJPOR-UHFFFAOYSA-N 303.391 2.207 30 50 DEEA CC1(C)OB(c2cncc(C(=O)NC3CCCC3)c2)OC1(C)C 169794683 ROBREUIPNIANRK-UHFFFAOYSA-N 316.210 2.053 30 50 DEEA Cc1c([C@H]2OCC[C@@H]2/N=C(/O)Nc2ccc(F)cn2)cnn1C 328628369 NRLPXTUCFFKQNO-GXTWGEPZSA-N 319.340 2.119 30 50 DEEA CN(CCOc1ccccc1C#N)c1cc(=O)n2ccccc2n1 2325723477 FSQCDOPKICTHFY-UHFFFAOYSA-N 320.352 2.081 30 50 DEEA COc1cc(C#N)ccc1CN[C@@]1(CO)CCc2ccccc21 305750425 YMGSEAWPQAYZEH-LJQANCHMSA-N 308.381 2.490 30 50 DEEA CC(C)[C@H]1N(C)C[C@]12C[C@@H](O)[C@H](NCc1ccc(C#N)cc1)C2 888097221 FHFUNDWAQDRDSU-MKXGPGLRSA-N 313.445 2.128 30 50 DEEA C=C(C)COc1ccc(NC(=O)CN2CCCN(C)CC2)cc1 952972506 UZPMGJTTZSSXMT-UHFFFAOYSA-N 317.433 2.218 30 50 DEEA C#CCCC1(CCNC(=O)c2c(C)nc(C3CC3)nc2O)N=N1 2325887475 VEEAUZBMBRHEFJ-UHFFFAOYSA-N 313.361 2.063 30 50 DEEA C#CCCC1(CCC(=O)N[C@@H]2C[C@@H](CC(=O)O)C23CCC3)N=N1 2325901087 SZGBALSVKNDVNQ-QWHCGFSZSA-N 317.389 2.492 30 50 DEEA N#Cc1ccccc1CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C12CC2 101478283 DOMONBMECHFZQX-WCVJEAGWSA-N 304.349 2.255 30 50 DEEA COC(=O)[C@@H]1C(=O)/C(=C\NCc2ccccc2)C(=O)CC1(C)C 103694424 HFQURCREARHTHA-HVCHUGMYSA-N 315.369 2.017 30 50 DEEA N#C[C@@H]1CN(C(=O)C2(c3ccccc3)CC(F)(F)C2)CCO1 368147325 HOWJTOWBDQXQQX-CYBMUJFWSA-N 306.312 2.104 30 50 DEEA CN(CC(=O)N[C@](C)(C#N)C1CC1)[C@H]1CCc2ccccc2C1 252477129 IRIVYHWEEZUTSY-PKOBYXMFSA-N 311.429 2.284 30 50 DEEA COc1cn(C)nc1[C@H](C)Nc1ccc([N+](=O)[O-])cc1C#N 952992488 GDIUTWHGLFZAFO-VIFPVBQESA-N 301.306 2.382 30 50 DEEA Cc1nc2c(s1)CCC[C@@H]2C/N=C(/O)c1cnn(C)c1N 328614264 AEJUGTSMFAIRES-SECBINFHSA-N 305.407 2.192 30 50 DEEA C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3CCC(=O)[C@@]3(C)[C@@H](OC(C)=O)[C@H]12 6031576 JCDZXDWMCKMXFF-MMLVVLEOSA-N 306.358 2.041 30 50 DEEA biogenic,in-vitro COc1c(C(=O)NCC(C)(C)CCC#N)cnc2c1cnn2C 345876309 AVKCOYPIPZNOOK-UHFFFAOYSA-N 315.377 2.037 30 50 DEEA CC1(C)OB(c2cccc(OCCn3ccnc3)c2)OC1(C)C 238853243 ITJGIKJOLUACJW-UHFFFAOYSA-N 314.194 2.261 30 50 DEEA CC(=O)N1CCO[C@@H]2CCN(c3ccc(Cl)cc3C#N)C[C@@H]21 886034139 UMAIDTABHINZPS-JKSUJKDBSA-N 319.792 2.038 30 50 DEEA CN(C)c1ccc(/C=N/N2CCN(c3ccccn3)CC2)cc1 5809929 IQDQGFAOGRFRBO-HMMYKYKNSA-N 309.417 2.304 30 50 DEEA C#CCCC1(CCNC(=O)c2cccc(-c3cnn(C)c3)n2)N=N1 2325899853 AUVNUBDEWDZOQD-UHFFFAOYSA-N 322.372 2.178 30 50 DEEA C=CCN1C(=O)[C@](O)(CC(=O)c2ccncc2)c2ccccc21 608413 JZFHCCZVODVTKR-SFHVURJKSA-N 308.337 2.075 30 50 DEEA CCOC(=O)c1cc[n+](CC(=O)c2ccc(OC)cc2)cc1 1951070 CTPBMKXVWDJSDH-UHFFFAOYSA-N 300.334 2.042 30 50 DEEA Cc1cc(C[C@H](C)NC(=O)Nc2nn(C(C)C)cc2C#N)n[nH]1 119977611 PVFFQKOKFQZEAG-JTQLQIEISA-N 315.381 2.120 30 50 DEEA CC1=CCCN(/C(O)=N/[C@@H]2CCCN(c3ccc(C)nn3)C2)C1 328587916 JURBBRUKJQBLKL-OAHLLOKOSA-N 315.421 2.320 30 50 DEEA C[C@H]1CSCCN(C(=O)NCCOc2ccc(C#N)cc2)C1 192336761 RWSVLBKXLNHKBN-CYBMUJFWSA-N 319.430 2.332 30 50 DEEA N#Cc1ccc(NCC(=O)N2CCC[C@H]2c2ncccn2)cc1 585127862 LHFROYUGCPJJMG-HNNXBMFYSA-N 307.357 2.124 30 50 DEEA C=CCCC(=O)N[C@@H]1CC(=O)N(CCc2ccc(F)cc2)C1 15073452 WCCLJJSWMKKAMW-OAHLLOKOSA-N 304.365 2.052 30 50 DEEA Cc1nsc(NC(=O)N[C@@H]2C[C@@H](C)n3ccnc32)c1C#N 333802662 DPODHVXOHVFRCJ-GMSGAONNSA-N 302.363 2.347 30 50 DEEA N#C[C@H]1CCCN(CCN2CCN(Cc3ccccc3)CC2)C1 244866683 WAOAEVKDZKSWOU-LJQANCHMSA-N 312.461 2.040 30 50 DEEA N#Cc1ccc(OCC(=O)N2C[C@H](C(=O)O)c3ccccc32)cc1 299745493 ZPCQPDCICBRYFC-HNNXBMFYSA-N 322.320 2.152 30 50 DEEA C=CCOc1cc(Cl)c(CN(C)[C@@H](C)C(N)=O)cc1OC 820491559 PFNUSNUEQKCQBQ-JTQLQIEISA-N 312.797 2.219 30 50 DEEA C/C(=N/OC(=O)c1nn(C)cc1Br)c1ccccn1 455085 TYFHPJJQUBXREV-PXNMLYILSA-N 323.150 2.159 30 50 DEEA COc1ccc(N/C(N)=N\c2nc(C)cc(C)n2)cc1OC 6255626 BRNDCVZHQYAEHA-UHFFFAOYSA-N 301.350 2.169 30 50 DEEA C#CCCC1(CCNC(=O)C2CCC(CNCC)CC2)N=N1 2325900620 CDCREAURHYMDRM-UHFFFAOYSA-N 304.438 2.484 30 50 DEEA Cc1cc(N2CCC[C@@H](CN3CCOCC3)C2)nc(C)c1C#N 2356169964 OFSKIOIFDPJDHL-INIZCTEOSA-N 314.433 2.119 30 50 DEEA CCN(C(=O)Cn1c(C)cc(C)c(C#N)c1=O)c1ccccc1 6697497 LGGNJUALDUHXHZ-UHFFFAOYSA-N 309.369 2.390 30 50 DEEA C=CCn1nnc(NC(=O)c2ccc(OCCCC)cc2)n1 10010736 NRLMKEIWSIGMGC-UHFFFAOYSA-N 301.350 2.290 30 50 DEEA C=CCn1nc(C(=O)O)c2c1CC[C@@H](NCc1ccoc1)C2 67981922 WCLXNUZZTLEZPO-GFCCVEGCSA-N 301.346 2.007 30 50 DEEA COc1ccc(CN2CCOC[C@H]2c2cccn2C)cc1C#N 131613246 LNRDFGHFRNKAEJ-KRWDZBQOSA-N 311.385 2.479 30 50 DEEA Cc1c(C#N)cccc1NC(=O)N1CCNC(=O)[C@H]1CC(C)C 188490785 MBHPGHWBAPHWGO-OAHLLOKOSA-N 314.389 2.245 30 50 DEEA Cc1ccc(C(=O)NC2(C#N)CCC3(CC2)OCCO3)c(F)c1 195534800 MYNOZQODWCHARG-UHFFFAOYSA-N 318.348 2.443 30 50 DEEA CCc1nsc(N2CC[C@@H](n3ccc(N=C(C)O)n3)C2)n1 328615155 XWEQVCHHGHSMLN-SNVBAGLBSA-N 306.395 2.356 30 50 DEEA N#Cc1ccc(OC2CN(C(=O)C[C@H](O)c3ccccc3)C2)cc1 130344424 KVBUZPOMXDLUIX-SFHVURJKSA-N 322.364 2.272 30 50 DEEA C=CCCS(=O)(=O)NCCn1cncc1-c1ccccc1 585137326 SLJRQHKDSJFXEC-UHFFFAOYSA-N 305.403 2.046 30 50 DEEA Cc1ccn(C)c(=O)c1NC(=O)[C@@H]1C[C@@H]1c1ccc(C#N)cc1 1875253470 SQAQFLRAAVWELV-HUUCEWRRSA-N 307.353 2.308 30 50 DEEA CN(C)c1cccc(N=C(O)[C@@H]2CCO[C@H]2c2ccnn2C)n1 328632711 SALLCLUWDNBQHH-IAQYHMDHSA-N 315.377 2.247 30 50 DEEA CNc1cc(N2CCC[C@H]2CNc2nc(C#N)ccc2C)ncn1 611399434 LETFRKCDZLUNIN-AWEZNQCLSA-N 323.404 2.174 30 50 DEEA Cc1cc(NC[C@@](C)(O)CCO)n2c(nc3ccccc32)c1C#N 1875299389 JFUHKLQTMBAHHF-SFHVURJKSA-N 324.384 2.213 30 50 DEEA CC(=O)N1CCO[C@@H]2CCN(c3ccc(Cl)cc3C#N)C[C@H]21 886034138 UMAIDTABHINZPS-HZPDHXFCSA-N 319.792 2.038 30 50 DEEA N#Cc1ccc(CCNC(=O)c2ccc3nccnc3c2)cc1 1617466772 UZGIBTDZEWNAOD-UHFFFAOYSA-N 302.337 2.474 30 50 DEEA CCc1nn(CC[C@H]2CCCCN2C)c(=O)c(C#N)c1CC 253416123 SICQHHTVWMQEPZ-CYBMUJFWSA-N 302.422 2.114 30 50 DEEA Cc1cc(N2CCC[C@H](NCc3cc(C#N)n(C)c3)C2)nc(C)n1 365163792 QAGCHYZFXPYRAI-INIZCTEOSA-N 324.432 2.062 30 50 DEEA COc1ccc([C@H]2CN(c3cccc(C#N)n3)C[C@@H]2N(C)C)cc1 1565505770 FKDRMWPGEXMRTL-MSOLQXFVSA-N 322.412 2.496 30 50 DEEA CC[C@H]1[C@@H](C)CCN1S(=O)(=O)c1cc([N+](=O)[O-])ccc1C#N 585114912 FGMCUOHQZRAKKJ-GWCFXTLKSA-N 323.374 2.276 30 50 DEEA CC(C)(O)C#Cc1ccc(C(=O)N2CC[C@H](O)CC(C)(C)C2)o1 1506423283 VLGLKKTXLGPMJM-ZDUSSCGKSA-N 319.401 2.025 30 50 DEEA C=C[C@H](C)[C@@H](NCCC(=O)Nc1cccc(F)c1)C(=O)OC 1615049941 BOXIBLGAAANNEN-XHDPSFHLSA-N 308.353 2.108 30 50 DEEA C#CCSc1nncn1C(=O)/C=C/c1cccc([N+](=O)[O-])c1 4078747 JPKRENFUAGYWNH-VOTSOKGWSA-N 314.326 2.265 30 50 DEEA Cc1cc(C)n(Cc2nnc(-c3ccccc3)o2)c(=O)c1C#N 4998472 HVVCCWQMUKEDMX-UHFFFAOYSA-N 306.325 2.435 30 50 DEEA C#CCN(Cc1sccc1Cl)[C@H]1CCS(=O)(=O)C1 225622945 IMAREBLJJFYUIE-JTQLQIEISA-N 303.836 2.024 30 50 DEEA CN(C/C(O)=N/CC1CC1)C[C@@H]1CCN(C)[C@H]1c1cccnc1 328634999 NAOVAYCNFKBYKF-WMZOPIPTSA-N 316.449 2.373 30 50 DEEA N#Cc1ccc(N2CCN3CCOC[C@H]3C2)cc1C(F)(F)F 371807863 DPLOWQGMCVVCPG-CYBMUJFWSA-N 311.307 2.098 30 50 DEEA O=[N+]([O-])c1ccc(NN=CC2CCC(O)CC2)c([N+](=O)[O-])c1 254308669 GKYBDGFKUXURPP-UHFFFAOYSA-N 308.294 2.452 30 50 DEEA CN(C[C@@H]1CCCN(C)[C@H]1c1cnn(C)c1)c1ccc(C#N)cn1 328618503 DTOPPOWOQPXWHQ-MAUKXSAKSA-N 324.432 2.206 30 50 DEEA Cc1nc(C(C)(C)NC(O)=Nc2cnn(C(C)(C)C)c2)no1 330653822 LMQUGIGZSQRLEF-UHFFFAOYSA-N 306.370 2.400 30 50 DEEA N#Cc1ccc(CN2CCOC[C@@H]2[C@H]2CCC[C@H]2O)c(F)c1 284648842 NCLVVJFEIMGRIF-DJIMGWMZSA-N 304.365 2.059 30 50 DEEA CC(C)(O)C#Cc1ccc(C(=O)NCC[C@H]2CCCOC2)cc1 534591440 QPPQSAAHSGJWON-MRXNPFEDSA-N 315.413 2.356 30 50 DEEA COC(=O)c1cc(Br)oc1CNC[C@H](C)C#N 952995733 XENZZTQFCDZHGG-SSDOTTSWSA-N 301.140 2.078 30 50 DEEA CN1CC[C@@H](C(=O)[C@@H](C#N)c2nc3cc(F)ccc3s2)C1=O 170599431 QEUPFWHKAVZADK-VHSXEESVSA-N 317.345 2.090 30 50 DEEA C[C@H](CC#N)N(C)C(=O)c1ccc(-c2nnc(S)o2)cc1 123979404 YUANWXVLOLWOCF-SECBINFHSA-N 302.359 2.399 30 50 DEEA N#Cc1ccccc1/C=C/C(=O)N1CCN[C@H](c2cccnc2)C1 374377098 ZFWHOIXHQLMFKK-DVBCCOPCSA-N 318.380 2.140 30 50 DEEA CC(C)n1cc(CN[C@H]2CCCN(c3ccccc3C#N)C2)nn1 377339852 OOJXOQKCWCQZHL-INIZCTEOSA-N 324.432 2.489 30 50 DEEA COc1ccc(/C=C2/Cn3ccnc3C2=O)c(OC)c1OC 585135993 LLSNEKQUUKSFCI-FLIBITNWSA-N 300.314 2.189 30 50 DEEA Cc1ccccc1NC(=O)CSc1nc(N)c(C#N)cc1C#N 18240378 XXPOKTJAUQQNLU-UHFFFAOYSA-N 323.381 2.446 30 50 DEEA C[C@@H](Oc1cccc(Cl)c1)C(=O)O/N=C(\N)c1ccncc1 4986084 GUOIPCXHSSDZSW-SNVBAGLBSA-N 319.748 2.366 30 50 DEEA CO[C@H]1CCC[C@H](C(=O)N2CC(=O)Nc3ccc(C#N)cc32)C1 332254665 DFHXNKQCSBXSDE-STQMWFEESA-N 313.357 2.049 30 50 DEEA Cc1nnc(N2CCC[C@@](O)(C(F)(F)F)CC2)c(C#N)c1C 319007945 MLKNCERNPCFVHW-ZDUSSCGKSA-N 314.311 2.249 30 50 DEEA N#C[C@H]1CN(C(=O)c2ccc(C3(C#N)CC3)cc2)CCN1C1CC1 367757437 YZXOZPVULZSYRO-KRWDZBQOSA-N 320.396 2.054 30 50 DEEA COc1cc(OC)c(CN2CCC(C#N)CC2)c(C(=O)O)c1 97785535 VNBGMXLSHXNHLU-UHFFFAOYSA-N 304.346 2.138 30 50 DEEA COc1ccc(-c2nc3c(n2O)CCC/C3=N\O)cc1OC 13510036 PSYRDLDGISZWPS-LICLKQGHSA-N 303.318 2.319 30 50 DEEA COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cc(OC)c1C 169951930 HKRCYGOHRBQFIQ-UHFFFAOYSA-N 306.167 2.089 30 50 DEEA CN(C[C@@H]1CCN(C)[C@H]1c1cccnc1)C(=O)c1cc(C#N)c[nH]1 328614266 AELPWUKICKGTEK-RDJZCZTQSA-N 323.400 2.046 30 50 DEEA O/C(=N/C[C@@H]1C[C@H](F)CN1c1cccnn1)Nc1ccsc1 328647157 TUHXWPGRDUESMW-JQWIXIFHSA-N 321.381 2.481 30 50 DEEA Cc1nnc(SCCCNC(=O)c2ccc(C#N)nc2)s1 55358740 LKKSVPKKWNCVDN-UHFFFAOYSA-N 319.415 2.025 30 50 DEEA COC(=O)[C@]12CCC(=O)C=C1CCN(C(=O)OC(C)(C)C)C2 116682513 DEMROIUOHAMDAU-INIZCTEOSA-N 309.362 2.076 30 50 DEEA N#Cc1cnc(N2CCC(O)(Cc3cccc(F)c3)CC2)cn1 253427235 XWVSSZZELVGFSG-UHFFFAOYSA-N 312.348 2.061 30 50 DEEA C=C(C)CN(CC)C(=O)C(=O)Nc1ccc(-c2cc[nH]n2)cc1 154591669 XWZJSKWYVIDXTP-UHFFFAOYSA-N 312.373 2.440 30 50 DEEA C#CCO[C@@H](C)C(=O)N[C@@H](c1ccc2c(c1)OCCO2)C(C)C 294491540 RKTFGQSGHCFINS-SUMWQHHRSA-N 317.385 2.309 30 50 DEEA C#CCN1CCC(NCC2(N3CCCCC3)CCCC2)CC1 820365047 AKYABVMPLCBWQD-UHFFFAOYSA-N 303.494 2.472 30 50 DEEA CCOc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1 3526595 GKSSTHMEFUBOEX-FOWTUZBSSA-N 304.371 2.398 30 50 DEEA CC(=O)OCCCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1 252484085 FOAUGALPMXZXFV-UHFFFAOYSA-N 304.195 2.482 30 50 DEEA in-vitro C#CCCC1(CCNC(=O)C2=C(C)NC3=NCCCC3=C2)N=N1 2325900655 DJIDLXZZVWHNDJ-UHFFFAOYSA-N 311.389 2.064 30 50 DEEA Cc1cc(=O)[nH]c(S[C@@H](C)C(=O)Nc2ccccc2C#N)n1 4741981 FMEFNSGCQGYKDL-JTQLQIEISA-N 314.370 2.069 30 50 DEEA CC(C)CCN1CCN(CC#Cc2ccccc2)C[C@H]1CCO 104528557 VAILMVMBKFXHKF-HXUWFJFHSA-N 314.473 2.453 30 50 DEEA CN(CCCO)C(=O)c1ccc(COc2ccccc2C#N)o1 253411644 RFYLVDFUYQIXCV-UHFFFAOYSA-N 314.341 2.185 30 50 DEEA Cc1ccc2ncc(C#N)c(N3CCCN([C@@H](C)CO)CC3)c2c1 368180690 RVKMWJRJNHSZBE-HNNXBMFYSA-N 324.428 2.308 30 50 DEEA CCC[C@H](C)c1cc(NS(=O)(=O)c2cncc(C#N)c2)[nH]n1 290524207 NHGXSIVVSAKCGZ-JTQLQIEISA-N 319.390 2.381 30 50 DEEA C#CCCC1(CCC(=O)N2CCc3occc3[C@@H]2C(=O)O)N=N1 952880386 JZQRDDHGLCDWKW-CQSZACIVSA-N 315.329 2.146 30 50 DEEA C=CCN(CC(=O)O)Cc1ncc(Br)cc1F 901587220 VROKEVYDKURLKK-UHFFFAOYSA-N 303.131 2.056 30 50 DEEA Cc1cc(=NC[C@H]2CC[C@@H](c3n[nH]c(C4CC4)n3)O2)c(C#N)c[nH]1 1775957953 UQVBYCBKVAANBM-HIFRSBDPSA-N 324.388 2.011 30 50 DEEA C[C@@H](OCc1ccc(F)cc1)C(=O)NCc1ccnc(C#N)c1 1362765136 JCDNKENPRDJQDQ-GFCCVEGCSA-N 313.332 2.314 30 50 DEEA N/C(=N\OC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccncc1 4170170 KZHMJQHLCKMMQP-UHFFFAOYSA-N 320.692 2.121 30 50 DEEA COc1cc(C#N)ccc1CN(C)C[C@H]1CCc2nccn2C1 614779695 FNIIMWWOQAUNKN-OAHLLOKOSA-N 310.401 2.458 30 50 DEEA N#Cc1ccc(C(F)(F)F)c(NCCN2C(=O)CCC2=O)c1 124664500 MJOMFNWIJPVRCV-UHFFFAOYSA-N 311.263 2.138 30 50 DEEA C[C@](O)(CC(=O)OCc1nc(C#N)cs1)c1ccccc1 842090864 ITNFMDHWCJRUGD-HNNXBMFYSA-N 302.355 2.356 30 50 DEEA C=CCNC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1 10313793 PCIZPHCBMULSRV-UHFFFAOYSA-N 316.382 2.403 30 50 DEEA CC[C@@H]1CCc2c(sc(NC(=O)COCC(=O)O)c2C#N)C1 17056038 QERJCAMVYMMSDH-SECBINFHSA-N 322.386 2.174 30 50 DEEA N#Cc1ccnc(N2CCC[C@@H](c3ncc4n3CCCC4)C2)n1 296896750 YQENZIMVHHLWRV-CYBMUJFWSA-N 308.389 2.265 30 50 DEEA O=C(NC1(c2cccc(C(F)(F)F)c2)CCOCC1)[C@@H]1CO1 1875373278 XKWKBUGUXVQJJG-LBPRGKRZSA-N 315.291 2.226 30 50 DEEA C=CCn1c(-c2nccn2[C@@H]2CCN(C)C2=O)nc2ccccc21 1857670923 HHXGWYLWGUKVSX-OAHLLOKOSA-N 321.384 2.489 30 50 DEEA C#CCCC1(CCNC(=O)c2n[nH]c3c2CC(F)(F)CC3)N=N1 2325900394 WWDMNKSSTWKOMQ-UHFFFAOYSA-N 321.331 2.229 30 50 DEEA C#CCCC1(CCNC(=O)C2([C@H]3CCCNC3)CCC2)N=N1 2325900647 DAGCXPKNUVUFBG-AWEZNQCLSA-N 302.422 2.238 30 50 DEEA C=CCn1cc(CN2CCN(C)C(=O)[C@H]2CCCC)c(C)n1 55244171 LXWAMYMZULPTAR-MRXNPFEDSA-N 304.438 2.210 30 50 DEEA N#Cc1c(N)nc2c(c1-c1ccc3nsnc3c1)C[C@@H](N)CC2 71388635 MDBMYIPQBINEST-VIFPVBQESA-N 322.397 2.023 30 50 DEEA CCC1(CC)[C@@H](OC)C[C@H]1NC(=O)[C@]1(C#N)[C@H](C#N)C1(C)C 888099453 KOHJHMKBIXRMCC-FJZAXULXSA-N 303.406 2.386 30 50 DEEA Cc1c(C#N)c(N2CCC[C@@]3(CNC(=O)O3)C2)nc2ccccc12 1857677089 WVPOGZYHXGDQOW-GOSISDBHSA-N 322.368 2.494 30 50 DEEA C=CCN1C(=O)[C@](O)(CC(=O)c2ccccn2)c2ccccc21 86860 CVOMAUKCVNNUFC-SFHVURJKSA-N 308.337 2.075 30 50 DEEA C=CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(OC)cc1 4187130 JGPFJTIFNVWCCG-AWEZNQCLSA-N 318.398 2.217 30 50 DEEA C=CCN1C(=O)CS/C1=N\N=C\c1cccc([N+](=O)[O-])c1 4750694 VRVKQPDSIQVCEY-MFAHRBHOSA-N 304.331 2.046 30 50 DEEA C=CCOc1cccc([C@H]2NC(=O)NC(C)=C2C(=O)OCC)c1 4914882 FUOKFTZFCSMTKT-OAHLLOKOSA-N 316.357 2.442 30 50 DEEA C=CCO/N=C(\CCC)[C@H]1C(=O)CC(C)(C)[C@@H](C(=O)OC)C1=O 100319566 MSNWHIVXIUIVPC-NRWOIDKPSA-N 323.389 2.319 30 50 DEEA biogenic,in-vitro N#CC[C@H](CC(=O)N1CCc2c(O)ncnc2C1)c1ccccc1 356746913 QQEZBOIUVBGAQT-CQSZACIVSA-N 322.368 2.154 30 50 DEEA COC[C@H]1CCCN(C(=O)c2ccc(C#CC(C)(C)O)cc2)C1 217650863 MYHRDBDOFWYRCP-INIZCTEOSA-N 315.413 2.308 30 50 DEEA Cc1c(C(=O)Nc2c[nH]nc2C#N)ccc2cnc(C3CC3)n12 1875269851 BQIRBBZERNWRHM-UHFFFAOYSA-N 306.329 2.367 30 50 DEEA C[C@@H]1CO[C@H](c2cccc(C(F)(F)F)c2)CN1C(=O)[C@@H]1CO1 1875372667 KMIOSHZTMVQYIA-ICCXJUOJSA-N 315.291 2.393 30 50 DEEA C#CC1(O)CCN(C(=O)C[C@@H](C)Cc2cccc(F)c2)CC1 585128262 XISUCWOLTJHURK-AWEZNQCLSA-N 303.377 2.381 30 50 DEEA C=CCc1ccccc1OC[C@H](O)CN1C[C@H](C)O[C@H](C)C1 16662257 VHNWBUCAXBKHCL-HLLBOEOZSA-N 305.418 2.264 30 50 DEEA CCCCOc1ccc(/C(C)=N/NC2=NCCN2)cc1[N+](=O)[O-] 4949079 GDOHTDAIGMHVTQ-WOJGMQOQSA-N 319.365 2.047 30 50 DEEA C=CCN(CC=C)C(=O)C1(Oc2cccnc2C)CCNCC1 65427900 CPHWINVKOBAAMP-UHFFFAOYSA-N 315.417 2.092 30 50 DEEA CCOc1cccc(/C(O)=N/[C@@H]2CCN(c3cnn(C)c3)C2)c1 328587206 HJTCOQSIGRJGPO-CQSZACIVSA-N 314.389 2.402 30 50 DEEA C=CC(=O)N(Cc1ccc(C(=O)NC)cc1)[C@H]1CCC[C@H]1C#N 1875389025 YWZMTRRSTWLDRP-HOTGVXAUSA-N 311.385 2.253 30 50 DEEA CC(=O)N1C[C@@H](Nc2ncccc2C#N)CC[C@@H]1C(F)(F)F 886039209 WSWBGYPWFIHPIT-NWDGAFQWSA-N 312.295 2.307 30 50 DEEA C[C@]1(O)CCOC[C@@H]1[C@H]1CCCN1Cc1ccc(C#N)c(F)c1 408043785 LLYNKCXIWRVCQU-NXHRZFHOSA-N 318.392 2.449 30 50 DEEA CC1(C)OB(CCN2C(=O)c3ccccc3C2=O)OC1(C)C 170005846 RGZCOCNBBNZEMF-UHFFFAOYSA-N 301.151 2.375 30 50 DEEA Cc1cncnc1C1CCN(C(=O)c2ccc(C#N)nc2)CC1 219620860 FZKOLJKQQCPAQW-UHFFFAOYSA-N 307.357 2.072 30 50 DEEA CO[C@@H]1C[C@@H](CO)N(c2ccc(C(F)(F)F)c(C#N)c2)C1 284593345 QJVUCVSDPRVCRN-NWDGAFQWSA-N 300.280 2.163 30 50 DEEA C[C@@H](C(=O)O)N(C)C(=O)CC1=C(c2ccccc2)CCC1=O 426470912 UHLYSKFAUHRCPN-NSHDSACASA-N 301.342 2.125 30 50 DEEA C=CCOc1ccccc1C(=O)N1CC[C@H](c2cc(O)n[nH]2)C1 585130264 LRWAUDNHLKOWMY-LBPRGKRZSA-N 313.357 2.310 30 50 DEEA C#CCNC(=O)N1CCC[C@@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]21 1616034834 ODDRGGMIBPLWIK-KGLIPLIRSA-N 321.421 2.051 30 50 DEEA CC(C)[C@@H]1NC(=O)N(c2ccc(Br)cc2)OC1=O 213014 DHIHVLLYQXDCGV-JTQLQIEISA-N 313.151 2.462 30 50 DEEA C=CCN(C)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O 4978178 QDLGBUHSPQLEKZ-LBPRGKRZSA-N 323.190 2.199 30 50 DEEA C=CCNC(=O)c1cccc(S(=O)(=O)Nc2ccccc2)c1 55546520 YXOZJOKCLVFUBY-UHFFFAOYSA-N 316.382 2.403 30 50 DEEA N#Cc1ncccc1S(=O)(=O)N1CCS[C@H]2CCCC[C@H]21 253428836 BJJPWHMYNLKVAV-OLZOCXBDSA-N 323.443 2.002 30 50 DEEA C=C(C)[C@H]1OCC[C@H]1C(=O)N[C@@H]1CCO[C@]2(CCSC2)C1 253421403 VNODTRHLNMZULQ-IXYNUQLISA-N 311.447 2.139 30 50 DEEA Cc1c(Cl)cnc(N2CCC[C@H](c3nnc(O)o3)C2)c1C#N 375039055 ASIMDXCWTFFDHJ-VIFPVBQESA-N 319.752 2.388 30 50 DEEA CC(C)c1noc(C2CCN(C(=O)c3cc(C#N)c[nH]3)CC2)n1 426503880 AGWRHAUBCCWQDH-UHFFFAOYSA-N 313.361 2.413 30 50 DEEA N#Cc1c[nH]c(C(=O)N2C[C@H](O)C[C@H]2c2cc(F)ccc2F)c1 269814099 DECCWTJYJNWVPK-ABAIWWIYSA-N 317.295 2.113 30 50 DEEA COc1cc(CCN=C2N[C@H]3CCCC[C@H]3N2)cc(OC)c1 2325863637 QNXHEOSDJSJLNB-IYBDPMFKSA-N 303.406 2.106 30 50 DEEA N#C[C@H]1CN(C(=O)c2ccc(-n3cccc3)cc2)CCN1C1CC1 370971349 CPNYJPLOAKOHOC-SFHVURJKSA-N 320.396 2.290 30 50 DEEA COc1nc(C)cc(N2CCC[C@](C#N)(c3ccccn3)C2)n1 585098920 RFGAJLZTRGIRSJ-QGZVFWFLSA-N 309.373 2.250 30 50 DEEA C=C(C)Cn1c(-c2nccn2C)nnc1N1CCC(F)(F)C1 1122546045 OWTMHXRCEFLPDJ-UHFFFAOYSA-N 308.336 2.100 30 50 DEEA C#CCN1C(=O)S/C(=C/c2ccc(O)c(OCC)c2)C1=O 2988672 ILWYSNBNQVRTLM-UKTHLTGXSA-N 303.339 2.460 30 50 DEEA C[C@@H](Sc1nc(=O)n2ncc(C#N)c2[nH]1)c1ccc(F)cc1 2325873633 NRHOWVIETMCHAL-MRVPVSSYSA-N 315.333 2.282 30 50 DEEA CCn1cc(/C(O)=N/[C@H](c2nc(C)no2)C2CCOCC2)cn1 328610662 ISDPXGFIHLHBFY-ZDUSSCGKSA-N 319.365 2.067 30 50 DEEA COCCCNC(=O)N1CCC(C#N)(c2ccccc2)CC1 426734554 ULMFLTFNFNVIOC-UHFFFAOYSA-N 301.390 2.290 30 50 DEEA CCCN1CCC[C@]2(CCN(c3nc(C)ccc3C#N)C2)C1=O 91871700 DRACTIAJVZASDK-GOSISDBHSA-N 312.417 2.491 30 50 DEEA CC(C)[C@@H]1CN(Cc2ccccc2C#N)C[C@H]1NC(=O)N(C)C 91452080 IXNOONHNPWDERO-DLBZAZTESA-N 314.433 2.286 30 50 DEEA N#Cc1ccc2c(c1)C(=O)[C@H](C#N)C(=O)N2Cc1ccccc1 1615616322 YAECUQXPPYFRSB-HNNXBMFYSA-N 301.305 2.428 30 50 DEEA CN1C(=O)C[C@@H](NCc2cc(C#N)ccc2F)[C@@H]1c1cccnc1 583620145 HBHYHXPOWJZZHQ-AEFFLSMTSA-N 324.359 2.154 30 50 DEEA CO[C@@H]1C[C@@H](c2ncc[nH]2)N(Cc2ccc(C#N)c(F)c2)C1 591632711 HACDBLUDSJIGBY-HIFRSBDPSA-N 300.337 2.382 30 50 DEEA C#CCCC1(CCNC(=O)c2ncoc2[C@@H]2CCCO2)N=N1 2325887411 PAPPJZWYTZAGOE-NSHDSACASA-N 302.334 2.222 30 50 DEEA COC(=O)c1sc(NC(=O)c2cccnc2)c(C#N)c1C 309887 YDZDREYVCFSUII-UHFFFAOYSA-N 301.327 2.362 30 50 DEEA C[C@H](Oc1ccc(C#N)cc1)C(=O)N1CCO[C@@H]2CCC[C@H]21 230258252 BVCRBTMONBALJX-APHBMKBZSA-N 300.358 2.105 30 50 DEEA CC[C@@H](SC)C(=O)N1CC[C@@H](n2ccc(N=C(C)O)n2)C1 328612079 NWFYRIIESXPBFF-VXGBXAGGSA-N 310.423 2.406 30 50 DEEA C[C@H](C/N=C(/O)N[C@@H]1CC[C@@H]2CCC[C@H]2C1)N1CCOCC1 329803906 JYYFIEGCQMDXNW-FXUDXRNXSA-N 309.454 2.180 30 50 DEEA Cc1cc(C#N)nc(N[C@@H]2CCCN(Cc3ccccc3)C2=O)n1 367338863 GFOPCXNDVHSCSH-MRXNPFEDSA-N 321.384 2.260 30 50 DEEA N#Cc1ncn(Cc2cc(Cl)c3c(c2)OCCO3)c1C#N 180417825 INOPINJNBTWFHK-UHFFFAOYSA-N 300.705 2.099 30 50 DEEA C=CCNC(=O)[C@H](C)N(C)Cc1nc2cc(Cl)ccc2[nH]1 244874919 XJOIHMJGAQKGPR-JTQLQIEISA-N 306.797 2.339 30 50 DEEA CC(=O)NCCC(=O)N1Cc2ccccc2C#Cc2ccccc21 213999631 MPSBJPGBEWNHKZ-UHFFFAOYSA-N 318.376 2.459 30 50 DEEA N#C[C@H]1COCCN1Cc1noc(-c2cccc(Cl)c2)n1 363155797 WRIUKEFCLCLCTQ-LBPRGKRZSA-N 304.737 2.114 30 50 DEEA COc1ncc(CN2CCO[C@H](c3cccc(C#N)c3)C2)c(C)n1 376748686 CBRGHRCCALIEQS-KRWDZBQOSA-N 324.384 2.239 30 50 DEEA C=CCO[C@H]1CCN(c2ccc3ncc(Br)n3n2)C1 1124137033 RNCZHGIFBQVEKX-JTQLQIEISA-N 323.194 2.273 30 50 DEEA C[C@]1(O)C[C@@H](C(=O)N2CC[C@@H](Cc3ccc(F)c(C#N)c3)C2)C1 2325800691 BRWPJTREOCDHMG-DHSIGJKJSA-N 316.376 2.249 30 50 DEEA CCCC(=O)[C@@H]1C(=O)[C@H](C(=O)OC)C(C)(C)C/C1=N\OCC 100319549 WULKMVHJDWOWAT-HSFOFRNISA-N 311.378 2.153 30 50 DEEA C=C(C)CN(CC)C(=O)Nc1cc(C)nn1-c1ncccn1 170608527 ZOBIURDRTIEVIE-UHFFFAOYSA-N 300.366 2.401 30 50 DEEA C#CCCCN1C(=O)N[C@H](c2cccc(Br)c2)C1=O 585122921 IWYZTFDCSBINIS-GFCCVEGCSA-N 321.174 2.455 30 50 DEEA CCC1(/N=C(/O)Nc2ccn(CC(F)(F)F)n2)CCOCC1 330838190 WZAIMYLKLVOHIQ-UHFFFAOYSA-N 320.315 2.731 30 50 DEEA C=CCOC[C@@H](O)CN1CCN(c2cc(Cl)ccc2C)CC1 20725125 BLBFWBVJNXFJPT-INIZCTEOSA-N 324.852 2.334 30 50 DEEA Cc1ccc(S(=O)(=O)O[C@@H]2CCCC[C@@H]2O[N+](=O)[O-])cc1 3086353 JCTMIUYRHYCHTH-QWHCGFSZSA-N 315.347 2.220 30 50 DEEA O/C(=N/[C@H]1CC[C@H](O)CC1)N1CCN(c2cccs2)CC1 328744603 OVUFDEJPCDAZBF-JOCQHMNTSA-N 309.435 2.088 30 50 DEEA C#CCN(C)C(=O)c1ccc(N2N=C(C(F)(F)F)CC2=O)cc1 1875391752 VXIIZUBKGQIIAQ-UHFFFAOYSA-N 323.274 2.047 30 50 DEEA N#Cc1cc(C(=O)N2C[C@H](O)C[C@H]2c2cc(F)ccc2F)c[nH]1 271993623 MIXFEVQXTJNMMR-DOMZBBRYSA-N 317.295 2.113 30 50 DEEA N#Cc1ccc(CN2CCCN(Cc3ccnc(N)c3)CC2)cc1 170089277 QGRJKJIOTMVIAU-UHFFFAOYSA-N 321.428 2.243 30 50 DEEA CCCCC#C[C@@](C)(O)CN[C@@H](Cc1ccccc1)C(=O)O 5244156 OOQQMOMCIHDPIR-FUHWJXTLSA-N 303.402 2.217 30 50 DEEA COc1cc(OC)cc(C(=O)O/N=C(\N)c2ccccc2)c1 5357109 DEGSFXDPNAXMBA-UHFFFAOYSA-N 300.314 2.181 30 50 DEEA COc1cc(C#N)ccc1OCc1nnc([C@H]2CCCOC2)o1 587750150 XUSXIOQCNNGXNH-LBPRGKRZSA-N 315.329 2.423 30 50 DEEA N#C/C(=N\OCC(=O)c1ccccc1)C(=O)Nc1ccccc1 4722275 WONWNNBDFYKEDB-HMMYKYKNSA-N 307.309 2.404 30 50 DEEA C#CCCC1(CCNC(=O)[C@H]2CCC[C@H](C(=O)O)CC2)N=N1 2325900758 IGTQSTVJKKJISG-STQMWFEESA-N 305.378 2.349 30 50 DEEA CCCOc1cc(N)c([N+](=O)[O-])cc1B1OC(C)(C)C(C)(C)O1 170003267 MMSRWRKEYIJULT-UHFFFAOYSA-N 322.170 2.265 30 50 DEEA N#Cc1ncccc1OCc1nc(COc2ccccc2)no1 72140512 SGCGSBAMVLZVFV-UHFFFAOYSA-N 308.297 2.494 30 50 DEEA Cn1cc([C@@H](O)C[C@H]2CCCN2Cc2ccc(C#N)cc2)cn1 371334253 DSBGDIMOWBEXCW-MSOLQXFVSA-N 310.401 2.380 30 50 DEEA N#Cc1ccc(C(=O)NC2CCN(CC(F)(F)F)CC2)cc1 195161322 ZSFQHFJNVATWFP-UHFFFAOYSA-N 311.307 2.315 30 50 DEEA COC[C@H]1CN(c2cc(C#N)ccc2C(F)(F)F)CCO1 178812862 HEXCQTQFWYTRMM-LLVKDONJSA-N 300.280 2.429 30 50 DEEA C[C@H](C#N)CN(C)c1ncc(Cl)c(N(C)C[C@@H](C)C#N)n1 271657056 UBPUNYSAJNJJOX-WDEREUQCSA-N 306.801 2.322 30 50 DEEA Cc1ccc(C(=O)Nc2ccc(/C(N)=N\O)cc2)cc1[N+](=O)[O-] 12462435 BJOREIVGJDMPSO-UHFFFAOYSA-N 314.301 2.250 30 50 DEEA C#CCCC1(CCC(=O)N2CC(=O)N(C)[C@@H]2c2ccccc2)N=N1 2325886142 WYJXAMFWUFKUES-KRWDZBQOSA-N 324.384 2.342 30 50 DEEA C#CCSCCNC(=O)N1CCC[C@@H]1[C@@H]1C[C@@H](C)CC[C@H]1O 252487799 IBSLMIAFBQINDK-CAOSSQGBSA-N 324.490 2.324 30 50 DEEA Cc1cc(C)c(C#N)c(NC[C@H](C(=O)O)C2CCOCC2)n1 863734733 TUCTTXYYKNXHJI-AWEZNQCLSA-N 303.362 2.109 30 50 DEEA COCC[C@H]1COCCN1C(=O)c1cc(C#N)ccc1Cl 368289454 YCBHFDNWVZOCPW-LBPRGKRZSA-N 308.765 2.089 30 50 DEEA N#C[C@H]1CCCN(C(=O)NCc2cc(-c3cccnc3)no2)C1 426358318 NDCTUUHYYUQYGV-GFCCVEGCSA-N 311.345 2.182 30 50 DEEA CN(CCCC(=O)Nc1ccc(C#N)cc1)Cc1cnccn1 252505381 VQOHMJYYFDIGRR-UHFFFAOYSA-N 309.373 2.199 30 50 DEEA C=C[C@]12CN(C)[C@H]3[C@@H]1[C@@]1(C(=O)Nc4ccccc41)[C@H]1C[C@@H]2[C@H]3CO1 101716614 NFYYATWFXNPTRM-NEMVJGOOSA-N 322.408 2.028 30 50 DEEA N#Cc1cnn2c(O)cc(CN3CC[C@H]4CCCC[C@H]4C3)nc12 2325771677 FKMFGOSDELHNRC-OLZOCXBDSA-N 311.389 2.319 30 50 DEEA C=CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cccc(OCC)c1 4113692 MPZOVNZIZWMXDQ-OAHLLOKOSA-N 316.357 2.442 30 50 DEEA C[C@H](Oc1ccccc1C#N)C(=O)N1CCO[C@H]2CCC[C@H]21 230259228 AJVRDRJFVVOCMJ-BJJXKVORSA-N 300.358 2.105 30 50 DEEA CCc1nsc(N2CC[C@H](n3ccc(N=C(C)O)n3)C2)n1 328615154 XWEQVCHHGHSMLN-JTQLQIEISA-N 306.395 2.356 30 50 DEEA C=CCOc1ccc(C(=O)N[C@H](C)[C@H](C)C(=O)O)cc1OC 263498011 YHSWBHFDPSEAPQ-WDEREUQCSA-N 307.346 2.099 30 50 DEEA C=C[C@H](O)C(=O)N1CCC(c2nccc(-c3ccccc3)n2)CC1 1775960313 FMSVIFZOSQKPHG-KRWDZBQOSA-N 323.396 2.397 30 50 DEEA CC/N=C(\NCc1sccc1C)NC[C@@H]1CCCN(C)C1 86932764 BYBCSICNVYKHRV-AWEZNQCLSA-N 308.495 2.453 30 50 DEEA C=CCNC(=O)c1nnn(-c2ccc(Br)cc2)c1C 12274301 MWZYNZUMIXRIGB-UHFFFAOYSA-N 321.178 2.254 30 50 DEEA COC(=O)Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl 203660216 SGIQMJIVHOIJJX-UHFFFAOYSA-N 310.586 2.355 30 50 DEEA N#Cc1ccc(N2CCN3[C@@H](c4ccccc4)COC[C@H]3C2)nc1 1857710735 MOUOMTSXFKHDFK-QZTJIDSGSA-N 320.396 2.215 30 50 DEEA C[C@H](Sc1nc(=O)n2ncc(C#N)c2[nH]1)c1ccc(F)cc1 2325873634 NRHOWVIETMCHAL-QMMMGPOBSA-N 315.333 2.282 30 50 DEEA C#CCCC1(CCNC(=O)[C@H]2CCC[C@@H](C(=O)O)CC2)N=N1 2325900757 IGTQSTVJKKJISG-QWHCGFSZSA-N 305.378 2.349 30 50 DEEA Cc1nc(C/N=C(/O)c2c[nH]nc2[C@@H]2CCOC2)sc1C 328624776 KFIIWHLRKDYVOG-SNVBAGLBSA-N 306.391 2.492 30 50 DEEA Cc1nnc(N2C[C@@H](F)C[C@H]2C/N=C(/O)c2ccsc2)o1 328635325 NHBNVBFCKVUNQT-QWRGUYRKSA-N 310.354 2.361 30 50 DEEA C[C@H](CC(=O)N1CC[C@]2(CN=C(O)C2)C1)/N=C(/O)C1CCCC1 329871591 AWQVFLXXVJHBPN-PXAZEXFGSA-N 321.421 2.491 30 50 DEEA CC(C)OC[C@@H]1CN(C(=O)/C=C/c2ccccc2C#N)CCO1 372179218 NMNGGHJHMWCZNE-OZSKJFCKSA-N 314.385 2.224 30 50 DEEA CCOC[C@@H](O)COc1ccc(Br)cc1C#N 157466413 SOEVHUGYCJCPFL-LLVKDONJSA-N 300.152 2.097 30 50 DEEA CCn1cc([C@H]2OCC[C@@H]2/N=C(/O)CC2(O)CCCC2)cn1 328626592 LXIYPVBYQDIMPO-DZGCQCFKSA-N 307.394 2.385 30 50 DEEA C=CC[C@]1(CO)CCCN(C(=O)CCCn2ccnc2C)C1 91602808 LPAINGRGAQTBPP-KRWDZBQOSA-N 305.422 2.149 30 50 DEEA O=C(C[C@H](c1ccccc1)c1ccco1)ON1C(=O)CCC1=O 334161443 ZLEGJGPIACRPJL-CYBMUJFWSA-N 313.309 2.409 30 50 DEEA C=CC[C@H](CC)NC(=O)NC[C@H]1CC[C@@H](c2nc(C)no2)O1 253419035 HEZUTVZKMDYYDU-XQQFMLRXSA-N 308.382 2.252 30 50 DEEA N#Cc1cc(Cl)cc(CN2C[C@H]3CCS(=O)(=O)C[C@@H]3C2)c1 1875281734 TWSBVFGNDMPYJF-KGLIPLIRSA-N 324.833 2.078 30 50 DEEA C[C@H](Nc1ncc(C#N)c(N)n1)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2 952975581 ZWSIPABWNOPHCK-GSJYNZTBSA-N 313.405 2.062 30 50 DEEA N#C[C@@H](C(=O)Nc1ccccn1)C(=O)c1ccc2nsnc2c1 390833400 GYYWKAVMYDRUCK-SNVBAGLBSA-N 323.337 2.047 30 50 DEEA CNC(=O)COc1cccc(CNc2ccc(F)cc2C#N)c1 343859863 MXDNOTHSEZPILL-UHFFFAOYSA-N 313.332 2.434 30 50 DEEA C[C@H](C/N=C(/O)[C@H]1CCCN(C(=O)C2CC2)C1)CN1CCCC1 328920465 BCDOHBKVFICARA-ZBFHGGJFSA-N 321.465 2.323 30 50 DEEA CC(C)(C)C(=O)Nc1cc(Br)cnc1C#CCO 66054222 XOZAOYOZEWOALO-UHFFFAOYSA-N 311.179 2.173 30 50 DEEA in-vitro CCn1nc2c(c1C(=O)N1CCC(C#N)CC1)C[C@H](C)O[C@@H]2C 1875314021 DABYJXUMXZICGW-NWDGAFQWSA-N 316.405 2.301 30 50 DEEA C[C@H](N[C@H]1CCCC[C@@H]1NS(C)(=O)=O)c1ccc(C#N)cc1 170616795 VMXVKEUVFFFOEW-RCBQFDQVSA-N 321.446 2.069 30 50 DEEA C[C@H](CC(=O)N1CC[C@@]2(CN=C(O)C2)C1)/N=C(/O)C1CCCC1 329871592 AWQVFLXXVJHBPN-SJKOYZFVSA-N 321.421 2.491 30 50 DEEA Cc1ccc2ncc(C#N)c(N3CCCN([C@H](C)CO)CC3)c2c1 368180691 RVKMWJRJNHSZBE-OAHLLOKOSA-N 324.428 2.308 30 50 DEEA CCc1ccc(C(=O)N2CCN(c3ccnc(C#N)c3)CC2)cc1 285987805 CMYNPBMLPHCEGC-UHFFFAOYSA-N 320.396 2.478 30 50 DEEA C=CC[C@@]1(CO)CCCN(C(=O)Cc2ccc3c(c2)OCO3)C1 91587437 RDGRSJCAWQRHRG-GOSISDBHSA-N 317.385 2.135 30 50 DEEA CC(C)(C)OC(=O)N1C[C@H]2C[C@H]1[C@@H]2Nc1ncccc1C#N 585132836 ZRXDAKWWWXKMJZ-FRRDWIJNSA-N 300.362 2.373 30 50 DEEA N#Cc1c[nH]c(C(=O)N2C[C@H](O)C[C@@H]2c2cc(F)ccc2F)c1 269814102 DECCWTJYJNWVPK-IAQYHMDHSA-N 317.295 2.113 30 50 DEEA C#CC[C@H]1CCCN(c2nnnn2[C@@H]2CCOC(C)(C)C2)C1 952880599 WIPMASMAHLEHBY-UONOGXRCSA-N 303.410 2.043 30 50 DEEA CCc1noc([C@@]2(O)CCN(c3cc(Cl)ccc3C#N)C2)n1 370122612 OHEKJQIWCRDKGY-OAHLLOKOSA-N 318.764 2.255 30 50 DEEA CCO[C@H]1C[C@@H](O)C12CCN(Cc1cccc(C#N)c1F)CC2 611372215 RHAPMAWTEVVSQW-CVEARBPZSA-N 318.392 2.449 30 50 DEEA N#Cc1cnc(NC[C@H]2CCCN(C3CCCCC3)C2)nc1N 826799229 UCCQCZAFTCNGOA-CYBMUJFWSA-N 314.437 2.387 30 50 DEEA CN(Cc1cccc(C#N)c1)C(=O)N1CCOc2cccnc21 1875344366 IIWDEHDEDIPTBX-UHFFFAOYSA-N 308.341 2.404 30 50 DEEA N#Cc1cc(C(=O)N2C[C@@H](O)C[C@@H]2c2ccc(F)c(F)c2)c[nH]1 225552344 BXPYSRFJYYSYQZ-SWLSCSKDSA-N 317.295 2.113 30 50 DEEA O=C(c1cnccn1)N(CC#Cc1ccccc1)C[C@H]1CCCO1 19741447 QAJWTJNMSCIGAF-QGZVFWFLSA-N 321.380 2.150 30 50 DEEA N#Cc1cnn2c(=O)nc(SCc3cscc3Cl)[nH]c12 2325863733 VEMVAWHQBGWFJN-UHFFFAOYSA-N 323.790 2.296 30 50 DEEA COc1ccc(Cl)cc1C(=O)O/N=C(\N)c1cccnc1 4454638 XLNLQLASJUYUKH-UHFFFAOYSA-N 305.721 2.221 30 50 DEEA C=C(C)COc1cccc(C(=O)NCCOc2nonc2C)c1 55282109 AUXHJJCFAIUFHB-UHFFFAOYSA-N 317.345 2.142 30 50 DEEA C=C(C)CN(Cc1ccccc1)C(=O)[C@H]1C[C@@H](C)[C@H](C(=O)O)O1 630293067 KLKQKWGPAVXXJX-FVQBIDKESA-N 317.385 2.470 30 50 DEEA CC(C)[C@@H](NC(=O)Cc1ccc(OCC#N)cc1)c1ncon1 170617807 HIDBFAZJHZXFQA-OAHLLOKOSA-N 314.345 2.028 30 50 DEEA CN(CC(=O)Nc1cc(F)cc(F)c1)c1ccc(C#N)nc1 170604195 DAGZXLJAULINFW-UHFFFAOYSA-N 302.284 2.306 30 50 DEEA COc1ccc(C[C@H](CO)CNC2CCC(C#N)CC2)cc1O 602663372 RAQRCAJQOSTYQI-SIWZUTFBSA-N 318.417 2.224 30 50 DEEA Cn1c(O)nnc1[C@@H]1[C@H](C2CC2)CCN1Cc1ccc(C#N)cc1 1857527779 FGZLIKGLTSHDOU-HOTGVXAUSA-N 323.400 2.366 30 50 DEEA CCOc1nc2ccc(/C(O)=N/[C@H](C)c3ncon3)cc2[nH]1 328594489 NWTRAROFWWLRMI-MRVPVSSYSA-N 301.306 2.410 30 50 DEEA COc1cc(CN2C[C@H](OC)C[C@H]2c2ncc[nH]2)ccc1C#N 591633682 OFSFGEAEYJBAHA-CABCVRRESA-N 312.373 2.252 30 50 DEEA C#CCCC1(CCNC(=O)c2c[nH]cc2-c2cnn(C)c2)N=N1 2325887296 DFFBSSWLTZPENU-UHFFFAOYSA-N 310.361 2.111 30 50 DEEA N#Cc1c(N2C[C@@H]3CN4CCCC[C@@H]4[C@H]3C2)nc2ccccn12 252512640 UCNKPADFFWOSES-SOUVJXGZSA-N 307.401 2.126 30 50 DEEA Cc1cc(C)n(C[C@H]2CCCCN2C(=O)c2c[nH]c(C#N)c2)n1 375033753 BBYVPZLUJFIEGI-MRXNPFEDSA-N 311.389 2.395 30 50 DEEA CCn1c(CNC(=O)c2ccc(C#N)nc2)nc2ccccc21 220181675 RZFNKPCXNNNCMQ-UHFFFAOYSA-N 305.341 2.253 30 50 DEEA Cc1nn(C)cc1[C@H]1OCC[C@@H]1NCc1cccc(C#N)c1F 886068685 IWVYIOAYPYPABW-DOTOQJQBSA-N 314.364 2.359 30 50 DEEA COc1ccc(Cl)cc1C(=O)O/N=C(\N)c1ccncc1 18173076 XNTAWHIEPRXIAW-UHFFFAOYSA-N 305.721 2.221 30 50 DEEA CC(O)=Nc1ccn([C@@H]2CCN(C(O)=Nc3cccnc3)C2)n1 328630829 QGIMPHSEYWABAZ-CYBMUJFWSA-N 314.349 2.379 30 50 DEEA C#CCCC1(CCNC(=O)c2ccccc2CCC(=O)O)N=N1 2325900656 DKHGFMTVNSJHGN-UHFFFAOYSA-N 313.357 2.399 30 50 DEEA COc1nccc(N2CCC[C@@]3(CCc4c[nH]nc43)C2)c1C#N 2356134466 OGHSYLQOHGCBCK-QGZVFWFLSA-N 309.373 2.169 30 50 DEEA O=C1[C@@H]2[C@H](C(=O)N1c1ccccc1)[C@H]1C[C@H]2[C@@]23O[C@@]12[C@H]1CC[C@H]3C1 257359155 YSWOEOWSTMFDIC-LWGSAEGASA-N 321.376 2.380 30 50 DEEA Cc1nnc(N2CC[C@@H](n3cnc4c3CCCC4)C2)c(C#N)c1C 299742094 GUWGYCFWDGAZJQ-CQSZACIVSA-N 322.416 2.492 30 50 DEEA C[C@@]1(C#N)CCCN(CC(=O)NCCc2ccc(F)cc2)C1 612158239 IYESRYIOSNCRTB-KRWDZBQOSA-N 303.381 2.110 30 50 DEEA C[C@@H]1O[C@H](C)Cc2c(C(=O)NCc3ccc(C#N)cc3)nn(C)c21 1875301725 QSMSCOXHOBSVNB-NEPJUHHUSA-N 324.384 2.244 30 50 DEEA CN(C)C(=O)N1C[C@H]2CC[C@@H](C1)N(Cc1cccc(C#N)c1)C2 1073386627 QJBZCXZZEJOZGU-IRXDYDNUSA-N 312.417 2.136 30 50 DEEA Cc1ccn(C)c1C(=O)N1CCN(Cc2ccccc2)[C@H](C#N)C1 189809363 PUWKMJYJOUULTG-QGZVFWFLSA-N 322.412 2.184 30 50 DEEA Cn1ccnc1[C@@H]1OCCC[C@H]1CNC(=O)c1cccc(C#N)c1 858008028 HEEVHXLOMVFDFC-JKSUJKDBSA-N 324.384 2.189 30 50 DEEA O=C1[C@@H]2[C@H](C(=O)N1O)[C@@]1(Cl)C[C@@]2(Cl)C(Cl)=C1Cl 100815312 CILOQPOHAAIBQV-QXLRJHSISA-N 316.955 2.039 30 50 DEEA C#CCN(CC=C)Cc1cnc(S(=O)(=O)CC)n1CCCC 20598492 IIIUGAFYOAUINK-UHFFFAOYSA-N 323.462 2.098 30 50 DEEA OCC#Cc1csc(CN2CCCC3(CCNCC3)CC2)c1 67771796 LXCJPTDMWHGADK-UHFFFAOYSA-N 318.486 2.448 30 50 DEEA N#Cc1c[nH]c(C(=O)N2CCC([C@@H](O)c3ccccc3)CC2)c1 365848299 ZBABSXSLVHDHHS-KRWDZBQOSA-N 309.369 2.472 30 50 DEEA Cc1nc(C/N=C(/O)c2cn(C)nc2[C@H]2CCOC2)cs1 328622257 IJHCAKBHTDIKBR-JTQLQIEISA-N 306.391 2.194 30 50 DEEA CCN(CC/N=C(/O)[C@H]1CCO[C@@H]1c1cnn(CC)c1)C1CC1 328615344 ATVJNKJPZDXHNS-JKSUJKDBSA-N 320.437 2.421 30 50 DEEA CCN(CCC#N)C(=O)CN1CCC[C@@H]1[C@@H]1CCCC[C@@]1(C)O 336927777 YKCFXXUTNDSNHK-LZLYRXPVSA-N 321.465 2.154 30 50 DEEA O=C(CC1=C(c2ccccc2)CCC1=O)NCCc1cn[nH]c1 217176734 AOVXEVOZHLNJNW-UHFFFAOYSA-N 309.369 2.275 30 50 DEEA CNc1ccccc1C(=O)N1CC[C@H](Oc2ccc(C#N)cn2)C1 298480035 RQKASNBBIRIDAH-AWEZNQCLSA-N 322.368 2.288 30 50 DEEA C#CCCC1(CCC(=O)N[C@@H]2CCCN3CCCC[C@@H]23)N=N1 952881146 LAJWLGLGLACNLF-CABCVRRESA-N 302.422 2.475 30 50 DEEA Cc1c([C@H]2OCC[C@@H]2/N=C(/O)c2cccc(C#N)c2)cnn1C 328609640 FKEHHVZMJPBMAT-JKSUJKDBSA-N 310.357 2.435 30 50 DEEA CNC(=O)[C@H]1CCC[C@@H]1Nc1cc(C#N)c(Br)cn1 585092909 TZQKXLRJSDTHFJ-ONGXEEELSA-N 323.194 2.042 30 50 DEEA Cc1[nH]c(C#N)cc1C(=O)N1CCC[C@@H]1c1ccc(N(C)C)nn1 591657584 FOOWCNIPAXOYCF-OAHLLOKOSA-N 324.388 2.028 30 50 DEEA COc1cc(-c2cc([C@H]3CCOC3)c(C#N)c(N)n2)ccc1O 67714415 QPZXFKMRIJNRRY-NSHDSACASA-N 311.341 2.421 30 50 DEEA CCN1CCN(C(O)=Nc2ccsc2)C[C@H]1c1nccn1C 328626378 LQNAQVBGLRPKDK-ZDUSSCGKSA-N 319.434 2.406 30 50 DEEA C=CCOc1ccccc1CNC(=O)N1CCC(C(=O)O)CC1 263166584 CQCOJDIDNNRHSC-UHFFFAOYSA-N 318.373 2.258 30 50 DEEA Cc1coc(-c2ccc(C)c(S(=O)(=O)N[C@H](C)C#N)c2)n1 585129784 WDNXBZRIVBUSCQ-SNVBAGLBSA-N 305.359 2.149 30 50 DEEA Cc1cc(C)nc(N=C(O)N2CCO[C@@H](c3nnc(C)o3)C2)c1 328628343 NQLXCSDEHITQDD-GFCCVEGCSA-N 317.349 2.009 30 50 DEEA CCC(=O)N1CC[C@@H](/N=C(/O)Nc2c(C)cc(C)nc2C)C1 331241758 QHRFCMQBZYZDNK-CYBMUJFWSA-N 304.394 2.344 30 50 DEEA N#Cc1c(N)oc2c3c(c(O)cc12)C(=O)c1ccccc1C3=O 4037390 LATVFWSHQUYEAD-UHFFFAOYSA-N 304.261 2.368 30 50 DEEA biogenic C[C@H](c1ccncn1)N(C)C(=O)c1cccc(C#CC(C)(C)O)c1 65462609 NECAQEQEZXURTN-CQSZACIVSA-N 323.396 2.432 30 50 DEEA C=CCN1CCN(C(=O)COc2ccc(F)cc2Cl)CC1 20160914 YYMYFXICLZHDNR-UHFFFAOYSA-N 312.772 2.188 30 50 DEEA Cc1ccc(S(=O)(=O)OCC(C)(C)C2OCCCO2)cc1 43214661 OFXSSFPZLNLGEU-UHFFFAOYSA-N 314.403 2.490 30 50 DEEA C#CCOc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1 96308772 AYUJBJSCNWVBGS-AWEZNQCLSA-N 319.357 2.219 30 50 DEEA Cc1coc(-c2ccc(C)c(S(=O)(=O)N[C@@H](C)C#N)c2)n1 585129783 WDNXBZRIVBUSCQ-JTQLQIEISA-N 305.359 2.149 30 50 DEEA Cc1nn(C)c(C)c1CN(C(=O)c1cc(C#N)cn1C)C1CC1 1506403565 QDILFJWINHMYFH-UHFFFAOYSA-N 311.389 2.052 30 50 DEEA C/N=C1\S[C@@H](CC(=O)Nc2ccc(C)cc2C)C(=O)N1C 13471655 CJYUMXMICQEOQV-SUQMRRJOSA-N 305.403 2.192 30 50 DEEA COC(=O)C1(c2cccc(B3OC(C)(C)C(C)(C)O3)c2)CC1 170006523 XPMIAPQNTQXJNU-UHFFFAOYSA-N 302.179 2.190 30 50 DEEA N#Cc1nc(NCC23CCCN2CCC3)ccc1C(F)(F)F 329221516 UXWNBJMHHFWYCY-UHFFFAOYSA-N 310.323 3.012 30 50 DEEA C[C@H]1OCCN(C(=O)CC(C)(C)C#N)[C@@H]1c1nc(C2CC2)no1 284959443 JNIHDCKCOOWIOW-MFKMUULPSA-N 318.377 2.175 30 50 DEEA CCn1cc(CN2CCCN(c3nc(C)ccc3C#N)CC2)cn1 161269128 ZAXMQCQFSJEBLA-UHFFFAOYSA-N 324.432 2.190 30 50 DEEA COc1ccccc1-c1cnc([C@H]2CCCN2C(=O)[C@@H]2CO2)[nH]1 1875372678 KSEBQWOXLIWMTQ-HIFRSBDPSA-N 313.357 2.148 30 50 DEEA CCn1cc([C@H]2CN(Cc3ccc(F)c(C#N)c3)CCO2)cn1 190803648 LHXOPEVUWUBDKT-QGZVFWFLSA-N 314.364 2.487 30 50 DEEA Cc1nnc(Cc2cccc(B3OC(C)(C)C(C)(C)O3)c2)o1 203620410 QZCLCRHLRVJZKV-UHFFFAOYSA-N 300.167 2.268 30 50 DEEA C#CCCC1(CCNC(=O)c2n[nH]cc2-c2ccncc2)N=N1 2325891413 FEXFCWUQFQLQGY-UHFFFAOYSA-N 308.345 2.167 30 50 DEEA COC(=O)c1occc1CN1CCC[C@]2(CCCCO2)[C@@H]1C#N 225730061 HZVVDEOCMUJFDU-WMLDXEAASA-N 318.373 2.493 30 50 DEEA CC(C)Cc1nnc(NC(=O)CN(C)[C@@H]2CC[C@@H](C#N)C2)s1 330466428 WTVXQJZSMJLJHR-VXGBXAGGSA-N 321.450 2.299 30 50 DEEA CC(=O)OCC/N=C(/O)Cc1csc(-c2ccccn2)n1 328592185 KEDKMZTWWLATAH-UHFFFAOYSA-N 305.359 2.267 30 50 DEEA O/C(C[C@@H]1CCCCO1)=N/[C@@H]1CCCN(c2nccnc2O)C1 328656155 ZBFKQUTWLDLQCB-OLZOCXBDSA-N 320.393 2.067 30 50 DEEA Cn1cc([C@H](O)C[C@H]2CCCN2Cc2ccc(C#N)cc2)cn1 371334255 DSBGDIMOWBEXCW-QZTJIDSGSA-N 310.401 2.380 30 50 DEEA C=CCN1CC2(CCC1=O)CCN(C(=O)N[C@H](C)CC)CC2 91493572 JDOBKZUPDRMQNO-CQSZACIVSA-N 307.438 2.385 30 50 DEEA C=CC[C@]1(CO)CCCN(C(=O)CCCn2nc(C)cc2C)C1 91381660 DXSIRNMRWZDGLE-SFHVURJKSA-N 319.449 2.457 30 50 DEEA N#Cc1ccc(NC(=O)CN2CCO[C@@H]3CCC[C@H]32)cc1Cl 230082214 IAWGSHYQDKAESH-HUUCEWRRSA-N 319.792 2.403 30 50 DEEA CC#CC(=O)NC[C@@]1(C)CC(F)(F)CN1C(=O)OC(C)(C)C 1875373408 ZZHYPPDGCWJHJP-CQSZACIVSA-N 316.348 2.161 30 50 DEEA CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)ON1C(=O)CCC1=O 2837444 BXFJSNCLAUFKOY-LDWIPMOCSA-N 306.145 2.185 30 50 DEEA CC1(C)OB(c2cc(C(F)(F)F)cc(N)c2N)OC1(C)C 170007976 QYOFILWKQLHMIO-UHFFFAOYSA-N 302.105 2.169 30 50 DEEA CCn1cc(CN(C)Cc2nc(-c3ccccn3)no2)cc1C#N 77318894 YKZRBTRRBQAGHB-UHFFFAOYSA-N 322.372 2.457 30 50 DEEA Cc1nn(C)c(C)c1C(=O)N1CCC[C@@]2(CCCCO2)[C@H]1C#N 242191277 XEGWRBSOPBEDJM-PBHICJAKSA-N 316.405 2.104 30 50 DEEA CN(C)[C@H]1CCN(C(=O)c2cccc(-c3ncccc3C#N)c2)C1 426506669 MIYMDGDEFXLHDV-KRWDZBQOSA-N 320.396 2.396 30 50 DEEA CC(C)n1cc(S(=O)(=O)N(C)c2ccc(F)cc2C#N)cn1 1615572516 WRCFBFHNAZXSSS-UHFFFAOYSA-N 322.365 2.300 30 50 DEEA CC/N=C1/S[C@@H](CC(=O)Nc2ccc(F)cc2)C(=O)N1CC 12632090 NKQUIQVZHWSVQC-FUYOWACXSA-N 323.393 2.494 30 50 DEEA O=[N+]([O-])c1ccc(N/N=C/c2ccc(O)cc2O)c([N+](=O)[O-])c1 4947964 CGIRQHNYEBSMOM-VGOFMYFVSA-N 318.245 2.360 30 50 DEEA CN=[S@@]1(=O)CCC[C@@]2(CCCN2C(=O)C#CC2CCC2)C1 2325775917 GCBHLRYJONTMEC-HRAATJIYSA-N 308.447 2.043 30 50 DEEA Cc1cc(CNC[C@H](C(=O)O)C2CCOCC2)ccc1C#N 863744482 BNJNFRDXQWUINR-INIZCTEOSA-N 302.374 2.084 30 50 DEEA Cc1cc(N2CCO[C@@H](CN(C)CC3CC3)C2)c(C#N)c(C)n1 328651954 WFEDVSAZBQEPBT-INIZCTEOSA-N 314.433 2.117 30 50 DEEA CN(C)c1cc(C(=O)NC2(C#N)CCOCC2)nc2ccccc12 283029808 KMKPRSHXUCTOKN-UHFFFAOYSA-N 324.384 2.103 30 50 DEEA Cn1cc(C(=O)N[C@H]2CC[C@@H](CC#N)C2)c(C2CCOCC2)n1 591721022 ITKUTPQSEAFVSB-JSGCOSHPSA-N 316.405 2.126 30 50 DEEA COC(=O)[C@@H](C)c1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1 1857782338 DRRNFQARWWENER-JTQLQIEISA-N 308.158 2.401 30 50 DEEA CCn1cnnc1CC/N=C(/O)[C@H]1CCc2cccc(O)c21 328590384 HBZIGHAUCZQNNX-LBPRGKRZSA-N 300.362 2.233 30 50 DEEA CO[C@@H]1[C@H]2C[C@@H]3CN(/C(O)=N/[C@@H]4C[C@](C)(OC)C4(C)C)[C@@H]1[C@H]3C2 329273589 JAQYQIGCHUVFTD-WJVIIHSSSA-N 322.449 2.459 30 50 DEEA C[C@H]1C[C@@H](C)CN(C2=NC(=O)[C@H](C#N)C3(CCCCC3)N2)C1 37065709 ZIHPNPDQCDULFX-MJBXVCDLSA-N 302.422 2.293 30 50 DEEA COc1ccccc1C[C@H](C)CC(=O)N[C@H](C#N)[C@H]1CCOC1 245343979 WTDBSYWHBGPWSW-CWRNSKLLSA-N 316.401 2.309 30 50 DEEA COC(=O)CN1C(=O)c2c(N=[N+]=[N-])cc(N=[N+]=[N-])cc2[S@]1=O 250433189 UQZSFKNGMIOTFI-JOCHJYFZSA-N 321.278 2.222 30 50 DEEA CC(=O)N1C[C@@H](Nc2cccc(C#N)n2)CC[C@H]1C(F)(F)F 886060658 ZSKLRJQAEIEPIJ-RYUDHWBXSA-N 312.295 2.307 30 50 DEEA CCOC(=O)C/C(C)=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 13140233 QQBHYGJZFSQZCQ-MDWZMJQESA-N 310.266 2.244 30 50 DEEA C[C@H](c1ccc([S@@](C)=O)cc1)N(C)C(=O)c1ccc(C#N)[nH]1 160043466 VMWJAQZDFMAJRI-XFNZEKPQSA-N 315.398 2.457 30 50 DEEA O=[N+]([O-])c1ccc(N/N=C/c2cccc(O)c2O)c([N+](=O)[O-])c1 4578514 KIBCCSCEEFZYJB-VGOFMYFVSA-N 318.245 2.360 30 50 DEEA N#Cc1ccc(CN2CCC[C@@H]2[C@@H]2COCC[C@H]2O)c(F)c1 331983220 SVKOWSSTUVQJSI-USXIJHARSA-N 304.365 2.059 30 50 DEEA C#Cc1cccc(NC(=O)C(=O)Nc2cccc(CN(C)C)c2)c1 120575233 IKBFZAUNVNAKKE-UHFFFAOYSA-N 321.380 2.307 30 50 DEEA C[C@]1(O)CCOC[C@@H]1[C@@H]1CCCN1Cc1ccc(C#N)cc1 284785362 YPOGMYXZVVHUCS-SQNIBIBYSA-N 300.402 2.310 30 50 DEEA C[C@]1(O)CCOC[C@@H]1[C@H]1CCCN1Cc1cc(C#N)ccc1F 285023512 ZGHNTXGQFWJHME-NXHRZFHOSA-N 318.392 2.449 30 50 DEEA N#Cc1cnc(NCc2nnc([C@H]3CCCOC3)o2)c(Cl)c1 886079421 XEGRQULSVVZUJN-JTQLQIEISA-N 319.752 2.496 30 50 DEEA C#CCCC1(CCC(=O)N(C)C[C@H]2CCn3ccnc3C2)N=N1 2325885772 ONYJKISLPCNTES-AWEZNQCLSA-N 313.405 2.260 30 50 DEEA CC(C)(C)OC(=O)N1CCC2(CC1)CC(OS(C)(=O)=O)C2 116288418 GHOYJLNGNQNDKC-UHFFFAOYSA-N 319.423 2.142 30 50 DEEA O=C(/C=C1/NC[C@H]2c3ccccc3CCN2C1=O)c1ccccc1 34486 NVBGHBKKCNCNGK-WQJNHMDYSA-N 318.376 2.482 30 50 DEEA Cc1nsc(N2CCN(c3ncccc3F)CC2)c1C#N 241231113 KSELPIARNYKSEJ-UHFFFAOYSA-N 303.366 2.184 30 50 DEEA CC[C@@]12OC(=N)[C@@](C#N)([C@@H]1C)C(C#N)(C#N)[C@@H](c1cccnc1)O2 136187572 FQCZZNYYISGEBC-OUENDJJVSA-N 321.340 2.446 30 50 DEEA CSC[C@H](C)/N=C(/O)N1CCC[C@H]1CN(C(C)=O)C1CC1 328655232 YEXMWOPBPWTIQA-FZMZJTMJSA-N 313.467 2.127 30 50 DEEA OCC#Cc1csc(CN2CCC3(CCOCC3)CC2)c1 828644628 OHFWDKHWWIQSIT-UHFFFAOYSA-N 305.443 2.485 30 50 DEEA C#CCCC1(CCC(=O)N[C@@H](CC(C)C)c2nc[nH]n2)N=N1 1875381858 JPZPAKXXXZETNO-LBPRGKRZSA-N 302.382 2.364 30 50 DEEA CC(=O)N1C[C@@H](Nc2ccc(C#N)cn2)CC[C@@H]1C(F)(F)F 886088770 UZKBZCJLOOWBTO-NWDGAFQWSA-N 312.295 2.307 30 50 DEEA C#CCN(C)[S@@](C)(=O)=NC(=O)[C@H](C)c1ccc(CC)cc1 1776005960 KSZUUOJWOJNBTH-ASSNKEHSSA-N 306.431 2.457 30 50 DEEA COc1ccc(C[C@@H](CO)CNC2CCC(C#N)CC2)cc1O 602663370 RAQRCAJQOSTYQI-OGVSOVDVSA-N 318.417 2.224 30 50 DEEA C=CCNC(=O)c1sc2ncnc(NCCCOC)c2c1C 14985509 UHUMLZGWTVZWFS-UHFFFAOYSA-N 320.418 2.364 30 50 DEEA N#Cc1ccc(NC[C@@H]2CCc3nc(C(F)(F)F)cn3C2)nc1 328635491 UVZGJYZSOFCLAK-NSHDSACASA-N 321.306 2.843 30 50 DEEA Cn1ccnc1[C@@H](O)C1CCN(CCCC(C)(C)C#N)CC1 159127668 HLAWAVXDJUJLIB-HNNXBMFYSA-N 304.438 2.495 30 50 DEEA C=CCn1c(SCC[C@H]2CCOC2)nnc1C1CCNCC1 426490275 VTAWTQPRMCSWTE-CYBMUJFWSA-N 322.478 2.450 30 50 DEEA CN(Cc1ccccc1)C1CCN(c2nccnc2C#N)CC1 670439664 PKTJWTFPYOJTBR-UHFFFAOYSA-N 307.401 2.449 30 50 DEEA COc1ccc(C(=O)N2CCN([C@H]3CC[C@@H](C#N)C3)CC2)cc1 278625610 NQCKOTMWCGPDRD-ZBFHGGJFSA-N 313.401 2.145 30 50 DEEA C[C@H](c1ccncc1)N1CCC(Nc2ccc(C#N)nn2)CC1 301959175 LUHWJZSLYIXIOQ-CYBMUJFWSA-N 308.389 2.381 30 50 DEEA O=S1(=O)CCCC[C@@H]1C/N=C(/O)N1CCC[C@H]1C1CCC1 329660978 OUQSBFWMLCDHLP-KGLIPLIRSA-N 314.451 2.132 30 50 DEEA Cc1cc(C#N)c(N(C)CCCCN2CCOCC2)nc1C 670470041 UQYCDCHMKGRXNE-UHFFFAOYSA-N 302.422 2.119 30 50 DEEA C[C@H](c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)N1CCOCC1 169810192 RIQMSWOLENZXFK-CQSZACIVSA-N 317.238 2.379 30 50 DEEA in-vitro N#CCN(C(=O)CSC[C@@H]1CCCCO1)c1ccccn1 585125219 KRGXLKRUXLXGHP-ZDUSSCGKSA-N 305.403 2.240 30 50 DEEA C=C(C)Cn1c(CN(C)C)nnc1N1CCC(C)(COC)CC1 1615587863 UESZYHBQASRXMP-UHFFFAOYSA-N 321.469 2.169 30 50 DEEA CN/C(=N/C#N)SCC(=O)c1cccc(Br)c1 6361250 UOPHANVREODYBK-UHFFFAOYSA-N 312.192 2.421 30 50 DEEA COc1ccc(C(=O)O/N=C(\N)c2cccc([N+](=O)[O-])c2)cc1 4682054 VDPGXVGSGLVDFJ-UHFFFAOYSA-N 315.285 2.081 30 50 DEEA C=CCNC(=O)CNC(=O)c1cc(Cl)cc(C(F)(F)F)c1 152804538 WQMLXPCMBQHUGW-UHFFFAOYSA-N 320.698 2.391 30 50 DEEA N#Cc1cnn2c(=O)nc(SCC3[C@H]4CCCCC[C@H]34)[nH]c12 2325873601 MSDADOXHBPMCAN-QWRGUYRKSA-N 315.402 2.208 30 50 DEEA N#Cc1ccc(-n2nccc2-c2cnc3n(c2=O)CCS3)cc1 1393629 LZEJAFSTCOOANR-UHFFFAOYSA-N 321.365 2.073 30 50 DEEA C=CCS(=O)(=O)NC[C@@H]1CCN(Cc2ccc(C)c(C)c2)C1 67675409 YAYOUFJJNVBYQU-KRWDZBQOSA-N 322.474 2.231 30 50 DEEA C=C(C)[C@H]1OCC[C@H]1C(=O)N[C@H]1CCO[C@]2(CCSC2)C1 253421402 VNODTRHLNMZULQ-DSJMHWKBSA-N 311.447 2.139 30 50 DEEA Cc1nn(C)c(C)c1NC(O)=Nc1cn(C)nc1C(F)(F)F 330893537 YVTZTONFVJKMJQ-UHFFFAOYSA-N 316.287 2.447 30 50 DEEA Cc1ccc(C#N)c(N2CC[C@]3(CCCN(C(C)C)C3=O)C2)n1 91877161 DVLWDRSOACCXBM-GOSISDBHSA-N 312.417 2.489 30 50 DEEA Cc1ccn(C)c1C(=O)N1CCN(Cc2ccccc2)[C@@H](C#N)C1 189809385 PUWKMJYJOUULTG-KRWDZBQOSA-N 322.412 2.184 30 50 DEEA CC(C)(C)OC(=O)N[C@H](CC(=O)O)Cc1ccc(C#N)cc1 2575665 UXSGGQWSQPYJTQ-ZDUSSCGKSA-N 304.346 2.469 30 50 DEEA in-vitro C#CCCC1(CCC(=O)N(C)[C@@H](C(=O)O)c2cccnc2)N=N1 2325901122 UUXOHNRIQXAUPO-CQSZACIVSA-N 314.345 2.021 30 50 DEEA Cc1c([C@H]2OCC[C@@H]2/C(O)=N/CCc2cscn2)cnn1C 328610819 JEXXGNJSXNACSL-JSGCOSHPSA-N 320.418 2.462 30 50 DEEA CN1C(=O)[C@@]2(CCCN(c3ncccc3C#N)C2)c2ccccc21 72150936 ALQBIVVVCWHOHB-LJQANCHMSA-N 318.380 2.468 30 50 DEEA Cn1ncc2c(N3CCC[C@@H](C#N)C3)nc(-c3cccnc3)nc21 72150399 JFVFKKWZHCWXEN-LBPRGKRZSA-N 319.372 2.165 30 50 DEEA CC#CC(=O)N[C@@H](CCC)C(=O)N(C)Cc1ccccc1F 1875379778 WTABMMQVPTZDSA-HNNXBMFYSA-N 304.365 2.092 30 50 DEEA COc1ccc(/C(N)=N/OC(=O)COc2cccc(C)c2)cc1 4281356 YKIMPGKRFCJMRX-UHFFFAOYSA-N 314.341 2.246 30 50 DEEA C#CCCC1(CCC(=O)NCc2ncn(-c3ccccc3)n2)N=N1 2325892512 PTAAGMRZRNHRPK-UHFFFAOYSA-N 322.372 2.239 30 50 DEEA N#Cc1nn(Cc2cc(=O)n3ccsc3n2)c2ccccc12 344729569 JDQRTVJUIMIFNM-UHFFFAOYSA-N 307.338 2.026 30 50 DEEA C=CCOc1ccc(C(=O)N[C@H](C)c2ncn[nH]2)cc1OCC 55393658 SSDWSFRIYHHLGT-LLVKDONJSA-N 316.361 2.259 30 50 DEEA CNC(=O)[C@@H]1CCC[C@H]1Nc1c(C#N)cnn1-c1ccccc1 585092681 JADKOVPOZQTTJV-HUUCEWRRSA-N 309.373 2.071 30 50 DEEA Cc1cc(C#N)nc(N2C[C@@H](O)C[C@H]2c2ccc(F)c(F)c2)n1 583616380 LVFSAQFLEKMKTR-WFASDCNBSA-N 316.311 2.247 30 50 DEEA CC(C)/C(=N/O)NC(=O)C1CCN(C(=O)OC(C)(C)C)CC1 30714999 HTJRCEYKHUSTMA-UHFFFAOYSA-N 313.398 2.193 30 50 DEEA in-vitro C#CCCC1(CCC(=O)N2CC[C@@]3(C(=O)O)CCC[C@H]23)N=N1 2325901260 ZUFHWLALFFMBFZ-WFASDCNBSA-N 303.362 2.198 30 50 DEEA C[C@@H]1CC[S@](=O)CCN1C(=O)Nc1ccc(F)cc1C#N 225681827 ZXBVPTYWFUZBLS-UZJPJQLHSA-N 309.366 2.072 30 50 DEEA N/C(=N\C(=O)c1ccccc1N)Nc1nc2ccccc2s1 6898703 UPUPENJGTIBIJD-UHFFFAOYSA-N 311.370 2.446 30 50 DEEA C[C@@]1(c2ccco2)NC(=O)N(CC#Cc2ccc(F)cc2)C1=O 135288006 OVNGTQFTOXXUQB-KRWDZBQOSA-N 312.300 2.237 30 50 DEEA Cc1ncc(C(=O)N(CC#Cc2ccccc2)CC(C)C)c(=O)[nH]1 55089725 TXHPTXGMUQMLDL-UHFFFAOYSA-N 323.396 2.228 30 50 DEEA Cc1ncsc1C/N=C(/O)[C@@H]1CCO[C@H]1c1ccnn1C 328615242 ASEAQBSMAWPTOV-ZWNOBZJWSA-N 306.391 2.419 30 50 DEEA O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1/N=C/c1ccc(F)cc1 252428584 ODCVGMSMXQKDGK-RUSKEJFESA-N 310.328 2.213 30 50 DEEA N/C(=N/C[C@@H](c1cccnc1)N1CCCC1)N1CCCCC1 170680598 DTXIHQRXTZNJPD-INIZCTEOSA-N 301.438 2.019 30 50 DEEA N#Cc1cc(Br)ccc1NCCN1CCCOCC1 188497948 WOROIFWJYANDEM-UHFFFAOYSA-N 324.222 2.455 30 50 DEEA CCc1nc(C/N=C(/O)c2cn(C)nc2[C@H]2CCOC2)cs1 328617062 CIXKCSFMPJTFOB-JTQLQIEISA-N 320.418 2.448 30 50 DEEA N#C[C@H]1CN(C(=O)c2ccccc2OC2CC2)CCN1C1CC1 376735441 PBPQXBOIFDWCEC-AWEZNQCLSA-N 311.385 2.040 30 50 DEEA C=CCN(CCOC)S(=O)(=O)c1c[nH]c2cccc(F)c12 195470540 LFCFHVBNIANGPX-UHFFFAOYSA-N 312.366 2.130 30 50 DEEA CCN(CC(=O)O)C1CC(/N=C(/O)C2(CCOC)CCC2)C1 328629664 ILUNFEKYPYLTNV-UHFFFAOYSA-N 312.410 2.087 30 50 DEEA O/C(=N/Cc1cccc(N2CCOCC2)n1)[C@@H]1C[C@H]1C1CC1 330093428 RMQVNDBFPDOMCR-LSDHHAIUSA-N 301.390 2.421 30 50 DEEA C#CCCC1(CCNC(=O)c2cc(O)nc3c2CCCC3)N=N1 2325887486 WKLJSWBQRJZAKB-UHFFFAOYSA-N 312.373 2.361 30 50 DEEA C#CCCC1(CCC(=O)N[C@H](CC(C)C)c2nc[nH]n2)N=N1 1875381857 JPZPAKXXXZETNO-GFCCVEGCSA-N 302.382 2.364 30 50 DEEA N#C[C@H](NC(=O)c1cc([N+](=O)[O-])ccc1N)c1ccccc1F 225539465 HZFKIEMNFSGNBB-AWEZNQCLSA-N 314.276 2.311 30 50 DEEA Cc1cc(=O)[nH]c(SCC(=O)OCc2ccccc2)c1C#N 13556783 KDKRLCARIOXGHY-UHFFFAOYSA-N 314.366 2.391 30 50 DEEA C#CC[C@H](NC(=O)[C@@H](Cc1ccccc1)CC(C)C)C(=O)O 2325777953 RVLLUEYCFGXIGF-CVEARBPZSA-N 301.386 2.484 30 50 DEEA O=C1CC(c2ccccc2)CC(=O)C1=CNCC1CCNCC1 109682384 KUFQBOVEXRMLAK-UHFFFAOYSA-N 312.413 2.175 30 50 DEEA C#CCN(Cc1ccc(Cl)cc1C)[C@@H]1CCS(=O)(=O)C1 136168606 GZIWSWRGCGLRHG-OAHLLOKOSA-N 311.834 2.271 30 50 DEEA COC(=O)c1ccc2cc(B3OC(C)(C)C(C)(C)O3)n(C)c2c1 606241636 LBMPFMSXYFVLIS-UHFFFAOYSA-N 315.178 2.264 30 50 DEEA CO[C@@H]1C[C@H](c2ncc[nH]2)N(C(=O)c2ccc(C#N)cc2C)C1 888077463 CISQMGOWECZTLM-UKRRQHHQSA-N 310.357 2.192 30 50 DEEA CCOC(=O)c1cc(F)c(F)cc1B1OC(C)(C)C(C)(C)O1 169902955 FWIZTURUCKHPCI-UHFFFAOYSA-N 312.121 2.441 30 50 DEEA in-vitro Cn1cc(N2CCC[C@@H](O/N=C/c3cccc(F)c3)C2=O)cn1 170642581 AFSUEALHMPEXLC-VTNJTDAWSA-N 316.336 2.105 30 50 DEEA N#CCc1cccc(S(=O)(=O)N2CCC[C@H]2C(F)(F)F)c1 599430049 VFCSZJMZSXNIGT-LBPRGKRZSA-N 318.320 2.468 30 50 DEEA COC(=O)[C@H]1C(=O)/C(=C/Nc2ccccc2)C(=O)CC1(C)C 100318922 NEUPJYPNCIZVOQ-IEZBTEQYSA-N 301.342 2.340 30 50 DEEA N#Cc1cccc(CCNC(=O)N2CC[C@@H]([C@H]3CCOC3)C2)c1 370724758 ZRXLUZWQZBERBY-SJORKVTESA-N 313.401 2.169 30 50 DEEA C[C@@H]1CCN(C(=O)Cc2ccc(C#N)cc2)C[C@@H]1n1ccnc1 177533865 WOZLMSWKPVUZKU-PBHICJAKSA-N 308.385 2.407 30 50 DEEA N#Cc1cc(Cl)cc(CN2C[C@@H]3CCS(=O)(=O)C[C@H]3C2)c1 1875281735 TWSBVFGNDMPYJF-UONOGXRCSA-N 324.833 2.078 30 50 DEEA N#Cc1ncccc1NC[C@H]1CC[C@@H](c2n[nH]c(C3CC3)n2)O1 1775959007 ANJJMNFNQKXEHH-RISCZKNCSA-N 310.361 2.281 30 50 DEEA CO[C@H]1C[C@H](c2nnc(C)o2)N(Cc2ccc(C#N)s2)C1 1775957788 NOYDOXTYSIRNBT-GXFFZTMASA-N 304.375 2.273 30 50 DEEA C[C@@H](Nc1ccc(C#N)nn1)C1CCN(CC(F)(F)F)CC1 170087313 WZQNELDIOLCSGL-SNVBAGLBSA-N 313.327 2.423 30 50 DEEA Cc1ncc2n1C[C@@H](C(=O)NC1(c3cccc(C#N)c3)CC1)CC2 408521921 AKWSBPWGJUZSIZ-HNNXBMFYSA-N 320.396 2.431 30 50 DEEA C=CCn1c(SCC(N)=O)nnc1-c1cc2ccccc2o1 12379116 QNMNBAKAOZEYGQ-UHFFFAOYSA-N 314.370 2.455 30 50 DEEA N#C[C@H]1CN(Cc2c[nH]nc2-c2ccccc2)CCN1C1CC1 371328658 XUPOUGIISINORY-KRWDZBQOSA-N 307.401 2.249 30 50 DEEA CCn1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ncnn32)cn1 6637201 FLNSMBWRIHKOOS-AWEZNQCLSA-N 312.377 2.153 30 50 DEEA CN(Cc1cccc(-c2nn[nH]n2)c1)Cc1ccccc1C#N 215435164 RSNIFXPFQGNPQT-UHFFFAOYSA-N 304.357 2.370 30 50 DEEA N#C[C@@H]1CN(C(=O)c2ccc3ccccc3n2)CCN1C1CC1 370971316 CKMBSVAERCAAFL-OAHLLOKOSA-N 306.369 2.047 30 50 DEEA Cn1ccnc1[C@@H]1CCN(C(=O)C2(c3ccc(C#N)cc3)CC2)C1 372502074 JAZXEEFVTRJKTR-OAHLLOKOSA-N 320.396 2.339 30 50 DEEA Cc1c(Cl)cnc(N2CCC[C@@H](c3nnc(O)o3)C2)c1C#N 375039053 ASIMDXCWTFFDHJ-SECBINFHSA-N 319.752 2.388 30 50 DEEA CCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=Nn1cnnc1 252428309 XMVJLACMAQTAHB-UZIRPGAUSA-N 317.349 2.173 30 50 DEEA CCN(CC)C(=O)c1cccc(B2OC(C)(C)C(C)(C)O2)c1 169856417 XCMONACECYHFCP-UHFFFAOYSA-N 303.211 2.468 30 50 DEEA in-vitro CN(/C(N)=N\CCOc1ncc(Cl)cc1Cl)C1CC1 225574578 UTZOMNIWDXMJDE-UHFFFAOYSA-N 303.193 2.176 30 50 DEEA C[C@H]1CCCCN1C1CN(Cc2ccc(C#CCO)s2)C1 67771309 JFNFKECAHOCENG-AWEZNQCLSA-N 304.459 2.151 30 50 DEEA CC(O)=Nc1ccn([C@@H]2CCN(Cc3ccc(CO)cc3)C2)n1 328618139 DJZHXYMLJBETJO-MRXNPFEDSA-N 314.389 2.430 30 50 DEEA CC#CC(=O)NC[C@@H](Cc1ccc2ccccc2c1)C(=O)OC 253392294 QHASLTXNGAKJDR-QGZVFWFLSA-N 309.365 2.311 30 50 DEEA C=CC[C@@H](CC)NC(=O)N[C@H]1CCCN(c2ccc(C)nn2)C1 341216878 BBQAEBDENQWYKY-CABCVRRESA-N 317.437 2.408 30 50 DEEA C#CCCC1(CCC(=O)N[C@]2(C)CCCC[C@@H]2C(=O)O)N=N1 952876300 LLXXYCPKQKTWMV-IUODEOHRSA-N 305.378 2.492 30 50 DEEA C#CCCC1(CCC(=O)N2CCN(c3ccncc3)CC2)N=N1 952881590 OJBJUJPNHWIFES-UHFFFAOYSA-N 311.389 2.086 30 50 DEEA CO[C@@H]1C[C@H](c2ncc[nH]2)N(Cc2ccc(C#N)cc2F)C1 1775960692 AKFMZOABZYCNEQ-UKRRQHHQSA-N 300.337 2.382 30 50 DEEA Cc1cc(C#N)c(NC(=O)N(C)CCc2cnccn2)s1 585119914 ZUPWCQOTHAVEPY-UHFFFAOYSA-N 301.375 2.425 30 50 DEEA Cc1ccc(N/C(N)=N/c2nc(=O)c3c([nH]2)CCCC3)c(C)c1 18126213 DZIKJVDXVZRTIT-UHFFFAOYSA-N 311.389 2.324 30 50 DEEA COCC1(CNC(=O)c2cccc(C#CC(C)(C)O)c2)CCC1 670469754 DTKWBBXUWAACMS-UHFFFAOYSA-N 315.413 2.356 30 50 DEEA CN1CCCC[C@H](CNC(=O)NCc2ccc(C#N)c(F)c2)C1 599069920 CDEMUXIZAVLSDI-CQSZACIVSA-N 318.396 2.228 30 50 DEEA C[C@H]1CN(C2=C(Cl)C(=O)c3ccccc3C2=O)N[C@@H](C)O1 25664743 XBKAWMMMRUDUDV-DTWKUNHWSA-N 306.749 2.087 30 50 DEEA Cc1cc(C[C@@H](C)NC(=O)Nc2nn(C(C)C)cc2C#N)n[nH]1 119977473 PVFFQKOKFQZEAG-SNVBAGLBSA-N 315.381 2.120 30 50 DEEA COc1ncccc1C(=O)Nc1nc2c(cc1C#N)CCCC2 122060813 QIDJSZBBCDWYKW-UHFFFAOYSA-N 308.341 2.488 30 50 DEEA COc1cnc(N=C(O)N2CC[C@H](N3CCCC3)[C@H]2C)s1 329247409 RUBNHQPLDOIPSM-MNOVXSKESA-N 310.423 2.256 30 50 DEEA C[C@H]1CCN(C(=O)Cc2ccc(C#N)cc2)C[C@@H]1n1ccnc1 177533877 WOZLMSWKPVUZKU-YOEHRIQHSA-N 308.385 2.407 30 50 DEEA C#CCCC1(CCC(=O)N2CCC[C@@H]2c2nc(C)no2)N=N1 952881555 NSZRGOLAZWLERE-GFCCVEGCSA-N 301.350 2.397 30 50 DEEA Cc1cc(Cl)cc(C(=O)NS(=O)(=O)CC(C)(C)C#N)c1 776143581 ILVAUFMVWGNNDD-UHFFFAOYSA-N 314.794 2.258 30 50 DEEA N#Cc1c(NC(=O)CSc2ncn[nH]2)sc2c1CCCC2 18093632 DHDKKNRCKBHABW-UHFFFAOYSA-N 319.415 2.347 30 50 DEEA C=CCn1c(SCC(=O)O)nnc1-c1cccc([N+](=O)[O-])c1 87874 KVJWYSYJYQHASM-UHFFFAOYSA-N 320.330 2.216 30 50 DEEA CCc1nnc(NC(=O)CSc2ncccc2C#N)s1 9295651 LYYAHOPAQJAOSP-UHFFFAOYSA-N 305.388 2.098 30 50 DEEA CCCC(=O)[C@H]1C(=O)[C@@H](C(=O)OC)C(C)(C)C/C1=N\OCC 100162638 WULKMVHJDWOWAT-AHTQIVJMSA-N 311.378 2.153 30 50 DEEA C[C@]1(O)CCCC[C@H]1[C@@H]1CCCN1C(=O)c1cc(C#N)c[nH]1 284587174 PYDOKEFGVAWYDM-QRTARXTBSA-N 301.390 2.432 30 50 DEEA C[C@]1(O)CCOC[C@H]1[C@@H]1CCCN1Cc1ccc(C#N)cc1 284785355 YPOGMYXZVVHUCS-BZSNNMDCSA-N 300.402 2.310 30 50 DEEA Cc1cc(NC(=O)C2CCN(c3ccc(C#N)nc3)CC2)no1 241439998 NOFURDLCWYCHIU-UHFFFAOYSA-N 311.345 2.105 30 50 DEEA CC(C)c1nc(CN(C)C(=O)Nc2ccc(C#N)nc2)no1 96166339 WREUOURRNRMVCR-UHFFFAOYSA-N 300.322 2.124 30 50 DEEA Cc1ccc(-c2noc(-c3ccc(C#CC(C)(C)O)o3)n2)nn1 91943884 FFWYAFWAGCZPJQ-UHFFFAOYSA-N 310.313 2.217 30 50 DEEA C=CCN1CC[C@@H](CNC(=O)N(C)Cc2ccc(CC)cn2)C1 584886361 IRQGJJDSIJUZTE-INIZCTEOSA-N 316.449 2.293 30 50 DEEA N#C[C@@H]1CNC[C@H]1Nc1nc(-c2ccccn2)nc2sccc12 1875308162 SFSNULQSQXFGJO-ZWNOBZJWSA-N 322.397 2.277 30 50 DEEA CC[C@H](C)n1nc(N/C(O)=N/[C@@H](C)c2cnn(C)c2)cc1C 330681085 GAYSPLACKSFUEV-JQWIXIFHSA-N 304.398 2.983 30 50 DEEA CCCOc1cc(B2OC(C)(C)C(C)(C)O2)ccc1C(=O)O 170004373 BBBRPHKPZFXWBL-UHFFFAOYSA-N 306.167 2.473 30 50 DEEA COCC1=CCN(C(O)=Nc2cn(C)nc2C(F)(F)F)CC1 331331859 UQGVPGVCCXXGNB-UHFFFAOYSA-N 318.299 2.263 30 50 DEEA CCn1cc([C@H]2OCCC[C@@H]2/N=C(/O)c2ncoc2C)cn1 328628150 NKGRHKDHCUYTGC-GXTWGEPZSA-N 304.350 2.424 30 50 DEEA Cc1ccc(C(=O)N2CCN[C@@H](c3cccnc3)C2)cc1C#N 367105716 GJGWDZCIJGSXND-QGZVFWFLSA-N 306.369 2.048 30 50 DEEA CS(=O)(=O)[C@@H]1C[C@@]1(C#N)CSc1ncnc2ccccc12 952992402 MBWGPXBTYSLGAM-TZMCWYRMSA-N 319.411 2.049 30 50 DEEA N/C(=N\OC(=O)/C=C/c1ccccc1)c1cccc([N+](=O)[O-])c1 4576903 MSDKLQCKWXBZTQ-MDZDMXLPSA-N 311.297 2.472 30 50 DEEA CCn1cc([C@H]2OCCC[C@@H]2N/C(O)=N/Cc2ccco2)cn1 328631879 RMLWSQQAZSKOQC-LSDHHAIUSA-N 318.377 2.420 30 50 DEEA CCN(C[C@@H](C)C#N)C(=O)[C@@H]1CCCN(C(=O)NCC(C)C)C1 131619076 GPTVXZLATFXHLV-LSDHHAIUSA-N 322.453 2.072 30 50 DEEA C=CCc1cccc2cc(C(=O)NC[C@@H]3CCCO3)c(=O)oc12 617573 WJDROZTWJVOIEV-AWEZNQCLSA-N 313.353 2.430 30 50 DEEA CCCNc1c(N)cc(C#N)cc1B1OC(C)(C)C(C)(C)O1 170008518 OVJUUGBKNOYWCU-UHFFFAOYSA-N 301.199 2.262 30 50 DEEA CCCN/C(=N/S(=O)(=O)c1ccc(Cl)cc1)OCC 71767142 LJOQAESDTJDHAQ-UHFFFAOYSA-N 304.799 2.421 30 50 DEEA CN(C[C@H]1CCc2nccn2C1)C(O)=Nc1ccc(F)cn1 328628313 NOIAWIFJAFSQHI-LLVKDONJSA-N 303.341 2.157 30 50 DEEA CCOc1ccc(C#N)cc1NC(=O)NCC1=CCN(C)CC1 343274434 BFTUGNBPEXVNRZ-UHFFFAOYSA-N 314.389 2.340 30 50 DEEA Cn1cc(C[N@]2C[C@H]2COc2cc(Cl)cc(C#N)c2)cn1 1875378471 DNGBUICJWAAODI-VBKZILBWSA-N 302.765 2.208 30 50 DEEA C=CCNC(=O)[C@H](C)N1c2cccc3cccc(c23)S1(=O)=O 5000683 MWKNOTJEJNJZND-NSHDSACASA-N 316.382 2.039 30 50 DEEA CN(Cc1cccnc1)C[C@H]1CCN(/C(O)=N/C2CC=CC2)C1 328640242 PXPRBSDDPPUYDZ-MRXNPFEDSA-N 314.433 2.468 30 50 DEEA CO[C@@H]1CC[C@H]1CC(=O)N1CCN(c2ccc(C#N)cc2)CC1 2325804825 UUDPENWIHLZMLJ-DOTOQJQBSA-N 313.401 2.022 30 50 DEEA COc1ccc(S(=O)(=O)ON=C2C=C(C)C(=O)C(C)=C2)cc1 2868042 VEWFTYOFWIXCIO-UHFFFAOYSA-N 321.354 2.232 30 50 DEEA in-vitro CCN1CCN(c2oc(-c3ccccc3F)nc2C#N)CC1 4954845 DSLVSNJVORPWCX-UHFFFAOYSA-N 300.337 2.494 30 50 DEEA COC(=O)[C@@H](c1cccc(C#N)c1)N1CC[C@@H](CSC)C1 229862379 QYVCJTWLVULNCC-UKRRQHHQSA-N 304.415 2.457 30 50 DEEA CN(C[C@@H]1CCN(C)[C@H]1c1cccnc1)C[C@H](C#N)CCC#N 328622013 AWMZIMKMWJBGNN-SZMVWBNQSA-N 311.433 2.450 30 50 DEEA CC#CC(=O)N1CCN(Cc2ccccc2OCC)C[C@H]1C 283388716 AKAMBUSSPJDTGB-OAHLLOKOSA-N 300.402 2.141 30 50 DEEA C[C@H](CNC(=O)c1cc(C#N)cn1C)N1CCc2ccccc2C1 176674104 UCONBMOHPGUFHW-CQSZACIVSA-N 322.412 2.073 30 50 DEEA Cc1c(CCC(=O)N(C)Cc2cc(C#N)cs2)cnn1C 887970199 UKQNKBCCMPSBOW-UHFFFAOYSA-N 302.403 2.253 30 50 DEEA Cn1nnc2cc(C(=O)Oc3ccc(C#N)c(Cl)c3)cnc21 188824387 IOTZCRJSJRJZGV-UHFFFAOYSA-N 313.704 2.108 30 50 DEEA N#Cc1cnc(NCCN2CCC[C@@H](c3ccccc3)C2)nc1N 1506396248 IODOIUQLDJLKAF-OAHLLOKOSA-N 322.416 2.222 30 50 DEEA CCNC(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1F 225298673 UIEHVDUTOMHSRK-UHFFFAOYSA-N 308.162 2.266 30 50 DEEA CC1(C)OB(c2cc(F)ccc2NC(=O)C2CC2)OC1(C)C 404924731 ZAAWXOPPLOKQMR-UHFFFAOYSA-N 305.158 2.473 30 50 DEEA Cn1c(SCc2ccc(C#N)cc2)nnc1-c1cnccn1 530929 VGXYCKKYJGYYSS-UHFFFAOYSA-N 308.370 2.436 30 50 DEEA CCCCCCCn1c(SC)nc2c1c(=O)n(C)c(=O)n2C 59612711 ZAJDDOAARGGIMC-UHFFFAOYSA-N 324.450 2.126 30 50 DEEA O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1N=Cc1ccc(F)cc1)[C@@H]1C[C@@H]31 244742179 ODCVGMSMXQKDGK-OJFNHCPVSA-N 310.328 2.213 30 50 DEEA C#CCN(CC=C)C(=O)c1ccc2c(c1)CCCN2C(=O)C=C 1875372045 UVOQSZWIBDFJEH-UHFFFAOYSA-N 308.381 2.413 30 50 DEEA C#CCCC1(CCC(=O)N[C@@H]2CCO[C@H]2c2ccncc2)N=N1 952876145 CAESZDWVZQJMAI-ZBFHGGJFSA-N 312.373 2.384 30 50 DEEA C=C(C)C[C@H](C)C(=O)N[C@@H]1C[C@@H](C(=O)OC(C)(C)C)C[C@H]1O 585126934 LSHDXNMIEBOCNF-REWJHTLYSA-N 311.422 2.186 30 50 DEEA COc1ccc(/C(N)=N/OC(=O)C2CCCCC2)cc1OC 15974679 OLTPPLYHNPDGJY-UHFFFAOYSA-N 306.362 2.448 30 50 DEEA C[C@H]1N(C(=O)COc2ccc(C#N)cc2)CCC12CCOCC2 374953756 NLXXDHFWOVYIFK-CQSZACIVSA-N 314.385 2.355 30 50 DEEA N#CCOc1ccccc1C(=O)Nc1ccc2c(c1)CC(=O)N2 113905366 MTRHFPONCWTZNK-UHFFFAOYSA-N 307.309 2.336 30 50 DEEA C=CCN1CCN(C(=O)Cc2ccc(Br)cc2)CC1 20160932 RMTSGIHTPCCPSV-UHFFFAOYSA-N 323.234 2.322 30 50 DEEA C[C@]1(O)CCOC[C@@H]1[C@H]1CCCN1c1ccc(C#N)cc1F 284460334 CPRCZZIOFQUXLM-UNEWFSDZSA-N 304.365 2.454 30 50 DEEA CC1(C)CN(c2ccc(Cl)c(C#N)n2)C[C@@]2(CCOC2)O1 366528627 FOEQJECWSBPUTH-OAHLLOKOSA-N 307.781 2.381 30 50 DEEA N#Cc1ccnc(NS(=O)(=O)c2cc(C#N)ccc2Cl)c1 170608323 UTDHCAOFKKRADK-UHFFFAOYSA-N 318.745 2.279 30 50 DEEA Cc1c(Cl)cnc(N2CCC[C@@H]2[C@@H]2COCC[C@@H]2O)c1C#N 408172637 YWEZPADTZOIVAC-CFVMTHIKSA-N 321.808 2.281 30 50 DEEA Cc1ccc(N2CC[C@H](OCCN3CCCCC3)C2)nc1C#N 195576772 VESJYSNCXNSHAY-INIZCTEOSA-N 314.433 2.343 30 50 DEEA CC(=O)NCCNc1c(C#N)cnc2c(F)c(F)c(F)cc12 225536660 UOIWBLAWQIPJRB-UHFFFAOYSA-N 308.263 2.072 30 50 DEEA N#Cc1ccc(O[C@@H]2CCN(Cc3cc4cnccc4[nH]3)C2)nc1 2325856130 BQIYLNDULNTNFU-MRXNPFEDSA-N 319.368 2.483 30 50 DEEA Cc1ccc(S(=O)(=O)O[C@@H]2CCCC3(C2)OCCO3)cc1 3132321 MEJQDAHLHDXDEV-CYBMUJFWSA-N 312.387 2.386 30 50 DEEA COc1ccc(Cl)cc1N/C(N)=N\c1nc(C)c(C)c(=O)[nH]1 20018816 CHNKBJSUFMMDCY-UHFFFAOYSA-N 321.768 2.107 30 50 DEEA COc1cccc(O)c1-c1cc(Nc2cnc(C#N)cn2)n[nH]1 117678119 XXNUOTOJDSPHHH-UHFFFAOYSA-N 308.301 2.196 30 50 DEEA CCCCc1cn(C2CN(C(=O)C3(C#N)CCCC3)C2)nn1 1875323316 DXXZYCAPTYAWNF-UHFFFAOYSA-N 301.394 2.088 30 50 DEEA Cn1cc(C[N@@]2C[C@H]2COc2cnc3ccc(C#N)cc3c2)cn1 1875378610 HTLQHSFAVHACRV-HJPURHCSSA-N 319.368 2.103 30 50 DEEA C#CCCC1(CCC(=O)N2CCC(c3ccnn3C)CC2)N=N1 952882207 SLVPOWMDCVWLTE-UHFFFAOYSA-N 313.405 2.482 30 50 DEEA CC1(C)Cc2c(sc(NC(=O)N3CCOCC3)c2C#N)CO1 6662621 VDBVOTTUSYXMGS-UHFFFAOYSA-N 321.402 2.335 30 50 DEEA CN(C)S(=O)(=O)c1ccc(C(=O)/C=C/c2ccco2)cc1 44122999 UWUJHTFEMMJNMO-JXMROGBWSA-N 305.355 2.426 30 50 DEEA CC(O)=Nc1ccn([C@@H]2CCN(Cc3ccc(CO)o3)C2)n1 328633669 STDYMJVFOLHQKG-GFCCVEGCSA-N 304.350 2.023 30 50 DEEA CC(O)=Nc1ccn([C@H]2CCN(CC3(O)CCCCC3)C2)n1 328627945 NFCJBNCJZKVFEY-AWEZNQCLSA-N 306.410 2.433 30 50 DEEA N#C[C@@H]1CN(C(=O)c2cccc(-n3cccc3)c2)CCN1C1CC1 370974237 SKCWRRDYEAPUHR-GOSISDBHSA-N 320.396 2.290 30 50 DEEA COC(=O)c1ccc2c(B3OC(C)(C)C(C)(C)O3)c[nH]c2c1 642886963 SJTAWYOGEXRFPS-UHFFFAOYSA-N 301.151 2.254 30 50 DEEA C=C(C)CN(Cc1ccccc1)C(=O)[C@H](C)N1CCN(C)CC1 279992685 LXIZJNRJUFUIIA-KRWDZBQOSA-N 315.461 2.227 30 50 DEEA N#C[C@@]1(c2ccccn2)CCCN(C(=O)[C@H](O)c2ccccc2)C1 585113397 ZGURXWUGJXQEBE-MJGOQNOKSA-N 321.380 2.199 30 50 DEEA O=[N+]([O-])c1cccc(/C=N/N2CCN(c3ccccn3)CC2)c1 5033614 UVNZJEQDUULYRU-QGOAFFKASA-N 311.345 2.146 30 50 DEEA N#CCCN1C(=O)C[C@H](c2cccc(Br)c2)NC1=O 1615550068 VBYOLGKEXKZOOO-LLVKDONJSA-N 322.162 2.346 30 50 DEEA C/N=C(/NCCCC1CCCC1)N1CCCN(C(C)=O)CC1 1615542129 MIVNTDFCDOVAFA-UHFFFAOYSA-N 308.470 2.086 30 50 DEEA Cc1ccccc1OCC(=O)O/N=C(\N)Cc1cccs1 4191831 XWDPSORFRKHYDR-UHFFFAOYSA-N 304.371 2.493 30 50 DEEA aggregator CC1=NN(C(=O)CC#N)[C@@](O)(c2ccc(Br)cc2)C1 4858730 SIXXCYIQLGMRDO-ZDUSSCGKSA-N 322.162 2.116 30 50 DEEA C=C(C)COc1cccc(C(=O)N[C@H](C)c2nncn2C)c1 55326750 RIQPVVUXPLJVRY-GFCCVEGCSA-N 300.362 2.261 30 50 DEEA C[C@@H](CCn1cccn1)NC1CCN(c2ncccc2C#N)CC1 65409280 INXCBBSRTXEAQG-HNNXBMFYSA-N 324.432 2.187 30 50 DEEA Cc1c(C/N=C(/O)Nc2cn(C)nc2C(F)(F)F)cnn1C 331317421 GHIFWZXWPFESMD-UHFFFAOYSA-N 316.287 2.007 30 50 DEEA COc1cccc(C[C@H]2CN(c3ncccc3C#N)CCO2)c1 71589598 NIUOOMJJEIKAHN-KRWDZBQOSA-N 309.369 2.410 30 50 DEEA CC#CC(=O)NCCCc1nnc(C2CC2)n1-c1ccccc1 1875376591 CFPNAAGGLHOOIT-UHFFFAOYSA-N 308.385 2.217 30 50 DEEA C=CCC1(O)CN(Cc2nnn(-c3ccccc3)c2C2CC2)C1 1308979593 FTTDVLUTVKZWAC-UHFFFAOYSA-N 310.401 2.268 30 50 DEEA C#CCCC1(CCNC(=O)Cc2ccc(OCC)cn2)N=N1 2325890916 CPJKPQDSSPJAQG-UHFFFAOYSA-N 300.362 2.105 30 50 DEEA C=CCn1c(COc2ccccc2)nnc1SCC(=O)OC 6731834 LXDBMRVPDOFBBO-UHFFFAOYSA-N 319.386 2.308 30 50 DEEA CCCN1CCC(/N=C(/O)c2cn(C)nc2[C@H]2CCOC2)CC1 328639300 WWUYPKGBMIXEFL-ZDUSSCGKSA-N 320.437 2.103 30 50 DEEA N#Cc1nc(C2CCCCC2)oc1NCCN1CCOCC1 1775977496 ZGZBWAMFWRDRHF-UHFFFAOYSA-N 304.394 2.338 30 50 DEEA C=CCNC(=O)c1cnc2scc(-c3ccccc3)n2c1=O 5976066 GMXPEDKCJIRYAQ-UHFFFAOYSA-N 311.366 2.339 30 50 DEEA C=CCOc1ccc(OCCSc2nc(N)cc(=O)[nH]2)cc1 16490134 PUOQGZJDXOWPMK-UHFFFAOYSA-N 319.386 2.088 30 50 DEEA Cc1ccc(S(=O)(=O)N/N=C\c2ccccc2O)c(C)c1 17031051 UPBKWCNKRGKOTJ-YBEGLDIGSA-N 304.371 2.321 30 50 DEEA CN1CCO[C@@H](CN(Cc2cc(C#N)cs2)CC2CC2)C1 328639421 PLVVPEOPYOKYQU-OAHLLOKOSA-N 305.447 2.162 30 50 DEEA C[C@]1(O)CCOC[C@H]1[C@@H]1CCCN1Cc1cc(C#N)ccc1F 285023516 ZGHNTXGQFWJHME-SZMVWBNQSA-N 318.392 2.449 30 50 DEEA CCC[C@@H](C)c1cc(NS(=O)(=O)c2cncc(C#N)c2)[nH]n1 290524209 NHGXSIVVSAKCGZ-SNVBAGLBSA-N 319.390 2.381 30 50 DEEA Cc1c(Cl)cnc(N2CCN(CC(C)(C)O)C[C@H]2C)c1C#N 275823870 NKOGJDLHMLWUOT-LLVKDONJSA-N 322.840 2.197 30 50 DEEA Cn1cncc1[C@H]1C[C@@H](NC(=O)C2(C#N)CCCCC2)CCO1 276345368 QUNUTSLHJLWRQO-DZGCQCFKSA-N 316.405 2.230 30 50 DEEA CC[C@@H](Nc1cccc(C#N)n1)c1cccc(S(N)(=O)=O)c1 170692606 OENJTOZEKYAFIJ-CQSZACIVSA-N 316.386 2.164 30 50 DEEA CCCCCCCCOC(=O)/C=C/c1c(C)[nH]c(=O)[nH]c1=O 2254576 YNFOUVZWWJDXIT-MDZDMXLPSA-N 308.378 2.289 30 50 DEEA C=C(C)CNC(=O)c1coc(COc2ccc3c(c2)OCO3)n1 14950129 OLSCSFAGRGOJTN-UHFFFAOYSA-N 316.313 2.288 30 50 DEEA Cc1ccc(C#N)c(N2CCN(Cc3c(C)noc3C)CC2)n1 160859827 OXUHIHLTJBOFSV-UHFFFAOYSA-N 311.389 2.189 30 50 DEEA C=CCN1CCN(C(=O)[C@H](C)Oc2ccc(CC)cc2)CC1 20192665 XEAJUMWQPXQRCE-HNNXBMFYSA-N 302.418 2.347 30 50 DEEA CCn1ccnc1[C@H]1OCC[C@@H]1NCc1ccc(C#N)s1 328630588 JORLPABQSLPATH-KBPBESRZSA-N 302.403 2.456 30 50 DEEA C#C[C@@](C)(CC)NS(=O)(=O)c1c(C)ccc2nsnc12 33712 BGTCMCUPDSOBKO-ZDUSSCGKSA-N 309.416 2.080 30 50 DEEA CN(C)/C=C(\CCN1CCOCC1)C(=O)c1ccc(F)cc1 20218635 AMAJYILTJLYZEQ-FYWRMAATSA-N 306.381 2.176 30 50 DEEA CCO[C@H]1C[C@H](/N=C(\N)N2CCC(C)CC2)C12CCOCC2 184595359 XNHSMMAFTVDTRE-GJZGRUSLSA-N 309.454 2.007 30 50 DEEA C/C(=N\NS(=O)(=O)c1ccc(C)cc1)C(C)(C)CC(=O)O 15746057 IVODMBWUGZWICB-RVDMUPIBSA-N 312.391 2.150 30 50 DEEA N/C(=N\OC(=O)c1cccc(F)c1)c1cccc([N+](=O)[O-])c1 15919575 PPWIFGLOSBOYQC-UHFFFAOYSA-N 303.249 2.211 30 50 DEEA Cc1ccc(C(=O)N2CC[C@@H](C(N)=O)c3ccccc32)cc1C#N 374143395 MGDIMTFQRXNAAF-MRXNPFEDSA-N 319.364 2.486 30 50 DEEA CCc1nn(C)cc1CN1CC[C@H](n2ccc(N=C(C)O)n2)C1 328620390 GYPGNFWQMKRJSU-AWEZNQCLSA-N 316.409 2.234 30 50 DEEA CC(O)=Nc1ccn([C@@H]2CCN(Cc3nc(C4CC4)no3)C2)n1 328618975 FJHKDCAPUGIPMP-GFCCVEGCSA-N 316.365 2.198 30 50 DEEA CCn1cc([C@H]2OCCC[C@@H]2/N=C(/O)Cc2ccn(C)n2)cn1 328629300 OPUOYZPBNAUKPT-GOEBONIOSA-N 317.393 2.056 30 50 DEEA Cc1c(CN2CCC(C(=O)N3CCCC3)CC2)cc(C#N)n1C 77539329 GEUGCLLERZMSLN-UHFFFAOYSA-N 314.433 2.040 30 50 DEEA C[C@H]1O[C@@]2(C)OC3=NC(=N)[C@@](C#N)([C@@H]2c2ccccc2)[C@]31C#N 230040230 XXHPFEGWEZWQNI-BGMJHJHJSA-N 306.325 2.345 30 50 DEEA C=CCN1C(=O)/C(=C\c2cc(C(=O)OC)n(C)c2)SC1=S 225428987 IJYUSPJBAXVLRG-YRNVUSSQSA-N 322.411 2.199 30 50 DEEA CCn1nccc1[C@@H]1OCC[C@H]1/C(O)=N/[C@@H]1CC(C)(C)OC1=O 328631429 QXEBSZOAAWUQRO-NQBHXWOUSA-N 321.377 2.031 30 50 DEEA Cc1nc2c(s1)CCC[C@H]2C/N=C(/O)Nc1cc(C)n(C)n1 328635495 UWGSRDGPICVKFT-NSHDSACASA-N 319.434 2.939 30 50 DEEA N#CC1(C(=O)N2C[C@@H](C(=O)O)[C@@H](c3ccccc3)C2)CCCC1 262777014 ATKPTNZFFORYMX-HUUCEWRRSA-N 312.369 2.397 30 50 DEEA N#Cc1cnc(NCC2(c3ccccc3)CCOCC2)nc1N 670436357 FIMQSICPDMUWOJ-UHFFFAOYSA-N 309.373 2.091 30 50 DEEA COCc1ccc(NC(=O)N[C@]23C[C@@H]2COC3(C)C)cc1C#N 888100492 STAWNVXPOKYBTJ-CXAGYDPISA-N 315.373 2.394 30 50 DEEA N#Cc1cc(C(=O)N2C[C@H](O)C[C@H]2c2ccc(F)cc2)ccn1 225423280 OSMVCALEBGDHDA-CVEARBPZSA-N 311.316 2.040 30 50 DEEA OCC[C@H]1CN(CC#Cc2ccccc2)CCN1C1CCCC1 19220813 XUZRTPJHZJENOI-FQEVSTJZSA-N 312.457 2.349 30 50 DEEA C[C@]1(O)CCOC[C@@H]1[C@@H]1CCCN1Cc1ccc(F)cc1C#N 408041540 CVLGZLAUFOPZNE-SQNIBIBYSA-N 318.392 2.449 30 50 DEEA CC(C)(/N=C(/O)C(F)(F)F)C(=O)N1CCO[C@@H]2CCCC[C@H]21 328587809 IIFBMSBFFGWVBD-NXEZZACHSA-N 322.327 2.454 30 50 DEEA CCc1cc(N2CCC(Nc3ncccc3C#N)CC2)ncn1 267085556 LFPZFFVRFRTCKT-UHFFFAOYSA-N 308.389 2.387 30 50 DEEA COCc1nccc([C@@H]2CCCN(c3cccnc3C#N)C2)n1 377993098 CAYONNBLJBAHEJ-CYBMUJFWSA-N 309.373 2.274 30 50 DEEA C=CCOc1cc(Cl)c(CN(C)[C@H](C)C(N)=O)cc1OC 820491560 PFNUSNUEQKCQBQ-SNVBAGLBSA-N 312.797 2.219 30 50 DEEA C=C[C@@]12CN(C)[C@H]3[C@H]4CO[C@H](C[C@H]41)[C@]1(C(=O)Nc4ccccc41)[C@H]32 252493890 NFYYATWFXNPTRM-KFLFLONXSA-N 322.408 2.028 30 50 DEEA biogenic,in-vitro C#CCCC1(CCC(=O)NC[C@H]2NCCc3ccccc32)N=N1 2325901253 ZMCCDIPMFVJGEJ-MRXNPFEDSA-N 310.401 2.345 30 50 DEEA C=CCNc1ccccc1C(=O)N(C[C@H]1CCC(=O)N1)C(C)C 55270857 LYDFRAYCAPBURS-CQSZACIVSA-N 315.417 2.414 30 50 DEEA CC(=O)N(C[C@@H]1CCCN1C(O)=Nc1cnccc1C)C1CC1 328632658 LMRHECUSAVUOJH-HNNXBMFYSA-N 316.405 2.411 30 50 DEEA CO[C@@H]1C[C@@H](c2nc(C)n[nH]2)N(Cc2cc(C#N)ccc2F)C1 284720610 VYLBEZXOXUTPRL-HIFRSBDPSA-N 315.352 2.086 30 50 DEEA Cc1ccc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc1 245226533 AVKFOVRIWNSBHF-JWWGCTDOSA-N 306.365 2.382 30 50 DEEA C[C@@H]1CC(=O)Nc2ccc(C(=O)NC3(C#N)CCCC3)cc2N1 863981934 NKJLIEHURZQACD-LLVKDONJSA-N 312.373 2.395 30 50 DEEA CC#CC(=O)NC[C@]1(C)CC(F)(F)CN1C(=O)OC(C)(C)C 1875373407 ZZHYPPDGCWJHJP-AWEZNQCLSA-N 316.348 2.161 30 50 DEEA CO[C@@H]1C[C@@H](c2nncn2C)N(c2ccc(C#N)c(Cl)c2)C1 583616829 LUSJEJITWQFMPQ-OCCSQVGLSA-N 317.780 2.307 30 50 DEEA C=C(C)C[C@@H](C)C(=O)N[C@@H](Cc1ccccc1O)C(=O)OC 585128098 RSPOWAHPBMMEES-OCCSQVGLSA-N 305.374 2.195 30 50 DEEA C=CCC[C@H](NC(=O)N1C[C@@H](CO)O[C@H](C)C1)c1ccccc1 189991667 MWKAZXJXJTXUAG-PVAVHDDUSA-N 318.417 2.485 30 50 DEEA C=CCn1c(SCC(=O)O)nnc1-c1ccc([N+](=O)[O-])cc1 189725 VFMBNQBVTQINDV-UHFFFAOYSA-N 320.330 2.216 30 50 DEEA O=C(C[n+]1cc2ccccc2cn1)Nc1ccc([N+](=O)[O-])cc1 25760239 YENVLJGAISNONT-UHFFFAOYSA-O 309.305 2.069 30 50 DEEA C[C@H]1CN(Cc2cccc(CNc3nccnc3C#N)c2)CCO1 253392874 IJXPLNCYHVQOIO-AWEZNQCLSA-N 323.400 2.181 30 50 DEEA CC1(C)Cc2c(cnn2-c2ccccc2)CN(C(=O)[C@@H]2CO2)C1 1875373054 SQMYKDGZDZBHAY-INIZCTEOSA-N 311.385 2.182 30 50 DEEA C=CC(=O)N(Cc1ccc(C(=O)NC)cc1)[C@@H]1CCC[C@H]1C#N 1875389027 YWZMTRRSTWLDRP-JKSUJKDBSA-N 311.385 2.253 30 50 DEEA CCN1CCCC[C@@H]1CNCc1ccc(C#CCCO)cc1 952981765 KFZSQCHHCLVARH-LJQANCHMSA-N 300.446 2.385 30 50 DEEA Cc1nnc([C@H]2CCCN(C(=O)c3ccnc(C#N)c3)[C@H]2C)o1 886084805 IDGCXPBDTLPYPE-HZMBPMFUSA-N 311.345 2.053 30 50 DEEA N#Cc1ccc(S(=O)(=O)N2CCCC2)c(N2CCCCC2)c1 1615050959 PVFGEEYTJLDAOM-UHFFFAOYSA-N 319.430 2.333 30 50 DEEA CC(O)=Nc1ccn([C@H]2CCN(C(=O)C3=C(C)OCCC3)C2)n1 328613133 QVDRNZAXPRBJLM-ZDUSSCGKSA-N 318.377 2.349 30 50 DEEA C=CC[C@H]1CCCN(C(=O)Cc2ccc(-n3cnnn3)cc2)C1 617786994 FOGZAPDCDQOYTB-HNNXBMFYSA-N 311.389 2.020 30 50 DEEA CN(C)C(=O)N1C[C@@H]2CC[C@H](C1)N(Cc1cccc(C#N)c1)C2 95384762 QJBZCXZZEJOZGU-IAGOWNOFSA-N 312.417 2.136 30 50 DEEA O=C(NCc1csc(Cc2ccc(Cl)cc2)n1)[C@@H]1CO1 1875372674 KNPBLLQPHMMTKP-LBPRGKRZSA-N 308.790 2.402 30 50 DEEA Cn1c([C@@H]2CCCN2c2cnc(C#N)cn2)nc2c1CCCC2 275499425 CHDNXYSZZKOKHQ-HNNXBMFYSA-N 308.389 2.302 30 50 DEEA N#Cc1ccc(NCC(=O)NC[C@@H]2CCc3cccnc32)cc1 585122634 JFMFJTNFSBIBBR-HNNXBMFYSA-N 306.369 2.211 30 50 DEEA Cc1ccc([C@H](CNc2ccncc2C#N)N2CCOCC2)o1 225613046 UDYYAISRZKGVPT-INIZCTEOSA-N 312.373 2.340 30 50 DEEA C=CCc1cc(C(=O)N[C@@H](C)c2ncnn2C)ccc1OC 584902566 INTDCECUIPBRLI-NSHDSACASA-N 300.362 2.043 30 50 DEEA C=CC1(C(=O)NC[C@@H](C)n2cc(-c3cncs3)nn2)CCC1 1875323503 KEFOSTYXJZSVMO-LLVKDONJSA-N 317.418 2.435 30 50 DEEA C#CCCC1(CCC(=O)N[C@@H]2CCN(c3ccccn3)C2)N=N1 952880824 ISYYQKRFXZEAFX-CQSZACIVSA-N 311.389 2.132 30 50 DEEA C[C@]1(O)CCOC[C@H]1[C@H]1CCCN1Cc1ccc(C#N)c(F)c1 408043782 LLYNKCXIWRVCQU-JQHSSLGASA-N 318.392 2.449 30 50 DEEA CN1C(=O)CN(CCOc2ccccc2C#N)[C@@H]1c1ccccc1 225572318 UNRGMKBRIOZVMN-LJQANCHMSA-N 321.380 2.410 30 50 DEEA N#Cc1ccc2c(c1)CCC[C@H]2NC[C@@H]1CCCS1(=O)=O 1616017824 WACZRGLDHNPYAE-GOEBONIOSA-N 304.415 2.102 30 50 DEEA C/C(=N\Nc1ccc(S(=O)(=O)O)cc1)c1ccc(O)cc1 4955522 CNDZGGXMVNXVHT-XNTDXEJSSA-N 306.343 2.475 30 50 DEEA C=CCN(Cc1ccccn1)C[C@H]1[C@@H]2CN(C(=O)C3CC3)C[C@H]12 102677315 HEFFSQNLZSMTDW-NNZMDNLPSA-N 311.429 2.184 30 50 DEEA N#Cc1cccc(N[C@@H]2CC(=O)N(C3Cc4ccccc4C3)C2)n1 72166698 GTMFNFBSCASCMG-MRXNPFEDSA-N 318.380 2.133 30 50 DEEA Cc1nn(C)c(C)c1[C@H](/N=C(/O)c1csnn1)C(F)(F)F 331214425 MZIHKZXRBAOIFM-VIFPVBQESA-N 319.312 2.497 30 50 DEEA CN(C)[C@H]1CCc2ccccc2N(C(=O)c2ccc(C#N)cn2)C1 585122432 FPAGPZHFHYEBET-INIZCTEOSA-N 320.396 2.476 30 50 DEEA C=CCn1c(SCC(=O)O)nc2sc3c(c2c1=O)CCC3 5059343 NOJOUFXQZQYYMY-UHFFFAOYSA-N 322.411 2.309 30 50 DEEA N#Cc1ccc(NCc2nc([C@H]3CN4CCC3CC4)no2)cc1 1649752557 KHVLGXNWVMYOLT-HNNXBMFYSA-N 309.373 2.363 30 50 DEEA C#CCCC1(CCNC(=O)c2cccc(C3OCCO3)c2)N=N1 2325890915 COXJTWGRPPCZOJ-UHFFFAOYSA-N 313.357 2.427 30 50 DEEA Cc1ncc(N=C(O)N2CC[C@H]3CC[C@@H](C2)N3C)c(C2CC2)n1 328588748 WCNYQFZICSHWSI-KGLIPLIRSA-N 315.421 2.376 30 50 DEEA COC(=O)[C@@]12CCC(=O)C=C1CCN(C(=O)OC(C)(C)C)C2 38286743 DEMROIUOHAMDAU-MRXNPFEDSA-N 309.362 2.076 30 50 DEEA CC[C@@]1(C(=O)O)CCCN(Cc2ccc(C#CCO)cc2)C1 215117981 NJUYDXMNWFHZBT-GOSISDBHSA-N 301.386 2.107 30 50 DEEA COC[C@H]1CN(Cc2ccc(C#N)c(OC)c2)CC(C)(C)O1 284464294 FHTAQSRKTITKIU-OAHLLOKOSA-N 304.390 2.193 30 50 DEEA N#Cc1cc(F)ccc1CN1CCC[C@@H]1[C@H]1COCC[C@@H]1O 331855523 FGRWVSTYKIHFQX-ZACQAIPSSA-N 304.365 2.059 30 50 DEEA O/C(=N/C[C@@H]1C[C@H](F)CN1c1cccnn1)[C@@H]1C[C@@H]1C1CC1 328646535 SQVXGPFXDKQSGR-IGQOVBAYSA-N 304.369 2.396 30 50 DEEA C#CCOc1cccc(NC(=O)N[C@H](C)Cc2cc(C)[nH]n2)c1 159945792 ZDCABXLALBQAKH-GFCCVEGCSA-N 312.373 2.483 30 50 DEEA CCC(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1OC 712290401 MJCBGQMMQKWEHI-UHFFFAOYSA-N 305.183 2.343 30 50 DEEA CCC1(NC(O)=Nc2cnn(CC(F)F)c2)CCOCC1 330704735 MQWKTWCRFNVTIQ-UHFFFAOYSA-N 302.325 2.243 30 50 DEEA CCC/C(O)=N/CCNc1ncnc2ccc([N+](=O)[O-])cc12 328592233 VEGIVJBZBUUHSN-UHFFFAOYSA-N 303.322 2.707 30 50 DEEA Cn1cnc2c(c1=O)CCN(/C(O)=N/[C@H]1CCCCC1(C)C)C2 328643372 YVKQBGJZGVPTTD-AWEZNQCLSA-N 318.421 2.021 30 50 DEEA CCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCCC1 4809756 HADABCITJRFAEH-LBPRGKRZSA-N 310.357 2.400 30 50 DEEA COc1cc(N/N=C/c2cc(Br)ccc2O)ncn1 4947142 WZFOALHVPJWRSM-OMCISZLKSA-N 323.150 2.399 30 50 DEEA Cc1ccc(C(=O)NC(C)C)cc1B1OC(C)(C)C(C)(C)O1 222967458 QNPKZLXIMZJPOM-UHFFFAOYSA-N 303.211 2.432 30 50 DEEA O/C(=N/C[C@H]1CCO[C@@H]1c1ccccc1)NC[C@H]1CCCO1 328630293 PSZSOWFGAPFIOV-BZUAXINKSA-N 304.390 2.447 30 50 DEEA CN(C)c1ccc(N[C@H]2CCCN(/C(O)=N/C3CC3)CC2)cn1 328644092 RRBFXJWRGOBPTP-ZDUSSCGKSA-N 317.437 2.490 30 50 DEEA CC(C)Cc1nnc(NC(=O)CN(C)[C@@H]2CC[C@H](C#N)C2)s1 330466426 WTVXQJZSMJLJHR-NWDGAFQWSA-N 321.450 2.299 30 50 DEEA C#CC[C@H](C)NC(=O)[C@H]1COc2ccc(Br)cc21 366938623 PSDCPKINAKRCDQ-CABZTGNLSA-N 308.175 2.453 30 50 DEEA N#Cc1cnc(N2CCC[C@@H]2c2ccc(N)nn2)c(Cl)c1 886085152 AAAXGYXFPABQPR-GFCCVEGCSA-N 300.753 2.320 30 50 DEEA C#CCNC(=O)N1CCC[C@@H]2CN(C(=O)OC(C)(C)C)CC[C@H]21 1616034838 ODDRGGMIBPLWIK-ZIAGYGMSSA-N 321.421 2.051 30 50 DEEA COc1cccc(N(CCC#N)S(=O)(=O)c2cccnc2)c1 225513119 UAAZTRRKUDNZTH-UHFFFAOYSA-N 317.370 2.199 30 50 DEEA CC(C)(C)OC(=O)C[C@H]1CCCCN1c1cncc(C#N)n1 585118040 WCHGIVPKXLKFHP-CYBMUJFWSA-N 302.378 2.439 30 50 DEEA Cc1cc(=NCc2ccccc2-n2cncn2)[nH]c(C)c1C#N 2356153313 ZXBSYJGYCAQUND-UHFFFAOYSA-N 304.357 2.185 30 50 DEEA N#Cc1cc(NC(=O)NC2CCC(C(=O)O)CC2)ccc1F 261997755 URZIFXHIDHQQGS-UHFFFAOYSA-N 305.309 2.462 30 50 DEEA N#CC1(C(=O)N2CC[C@@H](Oc3cccc(F)c3)C2)CCOCC1 183683303 JEDOJLNXOSCTME-OAHLLOKOSA-N 318.348 2.126 30 50 DEEA C=CC(=O)N(C)CC(=O)Nc1ccc(OC(C)(C)C)c(C#N)c1 861885738 FWKYINKZOVVEMT-UHFFFAOYSA-N 315.373 2.318 30 50 DEEA C#CCCC1(CCC(=O)Nc2nnc3n2CCCS3)N=N1 2325900371 VUVVQUBWWLCSNY-UHFFFAOYSA-N 304.379 2.068 30 50 DEEA CC(C)S(=O)(=O)c1ccc(C(=O)N[C@@H]2CCC[C@H]2C#N)cc1 331084698 CFBWWXRLXWLZKG-DZGCQCFKSA-N 320.414 2.291 30 50 DEEA CNc1cc(N2CCC[C@@H]2CNc2ccc(C#N)c(C)n2)ncn1 291949525 NIZFGPQISUGPEL-CQSZACIVSA-N 323.404 2.174 30 50 DEEA N#Cc1ccncc1N[C@@H]1C[C@H](Cn2cc(Cl)cn2)C[C@H]1O 1875399017 LWOAZQHWRPPKRN-PSOPSSQASA-N 317.780 2.055 30 50 DEEA CC(C)(C)OC(=O)N1CC[C@@H]([C@H]2CCCN(C(=O)CC#N)C2)C1 408520753 VKAGKWNSCCWIKV-UONOGXRCSA-N 321.421 2.396 30 50 DEEA N#Cc1cnc(N2CCN(Cc3cccnc3)CC2)c(Cl)c1 263784501 MGNGSQBSFWCIID-UHFFFAOYSA-N 313.792 2.324 30 50 DEEA C#CCCC1(CCC(=O)N2C[C@@H]3C[C@H]4C[C@H]3[C@H]2[C@H]4OC)N=N1 2325886038 BHPSBGJYQGSQCR-IGNRKKQASA-N 301.390 2.224 30 50 DEEA N/C(=N\OC(=O)c1ccc(Br)cc1)c1ccccn1 4171314 SIWNKRVBNQDAIB-UHFFFAOYSA-N 320.146 2.321 30 50 DEEA Cc1ccc(C(=O)N2CCN(C(=O)CCCC#N)CC2)cc1F 292356852 CKOAMCSRJYBYAT-UHFFFAOYSA-N 317.364 2.112 30 50 DEEA COc1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1 239229105 USFMJVZBSHMYGN-JQVOGXOBSA-N 322.364 2.082 30 50 DEEA C=CCN1CCN(C(=O)[C@H](C)Oc2ccc(C)c(C)c2)CC1 20394841 HUSATBFIFJUXBC-INIZCTEOSA-N 302.418 2.401 30 50 DEEA N#C[C@H]1N(C(=O)c2ccc(F)cn2)CCC[C@@]12CCCCO2 328695322 CZQNTYWAMJLXCI-ZBFHGGJFSA-N 303.337 2.288 30 50 DEEA CN(CC1CC1)C[C@@H]1CN(/C(O)=N/[C@@H]2C=CCCC2)CCO1 328625604 DICWWJBTPNLYOH-HZPDHXFCSA-N 307.438 2.052 30 50 DEEA N#Cc1cccc(CNc2ccc([C@@H]3CC(=O)NC(=O)N3)cc2)c1 864041508 NYIWMLGZIJTJIK-INIZCTEOSA-N 320.352 2.441 30 50 DEEA CN1CCC(CNC(=O)c2cc(C#N)c[nH]2)(c2ccccc2)CC1 584894589 LGKNYTDRYKLSQC-UHFFFAOYSA-N 322.412 2.280 30 50 DEEA Cc1ccc(CNC[C@H](O)CC2(C#N)CCOCC2)c(C)c1 600719189 SXFOGPZQNTUEMP-QGZVFWFLSA-N 302.418 2.464 30 50 DEEA C=CCN1C(=O)/C(=C\c2ccc(CC)cc2)C(=O)NC1=S 15012422 OMNYJRIXNIQMQW-RAXLEYEMSA-N 300.383 2.062 30 50 DEEA COc1ccc(S(=O)(=O)ON=C2C(C)=CC(=O)C=C2C)cc1 4754838 IQIFPEZIDJRKNX-UHFFFAOYSA-N 321.354 2.232 30 50 DEEA Cc1cc(OCC(=O)O/N=C(\N)c2cccnc2)ccc1Cl 4304098 QTIPDFOCWLTDDW-UHFFFAOYSA-N 319.748 2.286 30 50 DEEA COCC1(C/N=C(/O)N2CC[C@H](C)[C@@H](n3ccnc3)C2)CCC1 328586268 LPSRGVNTUZOQNL-GJZGRUSLSA-N 320.437 2.497 30 50 DEEA C[C@@H](c1nnnn1C1CC1)N1CCO[C@H](c2cccc(C#N)c2)C1 375459278 UCVQEUHFBMJSCX-LRDDRELGSA-N 324.388 2.014 30 50 DEEA C#CCCC1(CCNC(=O)C[C@@H]2Cc3ccccc3NC2=O)N=N1 2325891696 WFHMIOPNZWBCJO-AWEZNQCLSA-N 324.384 2.269 30 50 DEEA C=CC[C@@]1(CO)CCCN(S(=O)(=O)c2ccccc2C)C1 91551153 CTEAXZFDLAGVKA-MRXNPFEDSA-N 309.431 2.334 30 50 DEEA COC1(CNC(=O)c2cnn(CCC#N)c2C)CCCCC1 890019005 DZHSDGTWAMWJGE-UHFFFAOYSA-N 304.394 2.184 30 50 DEEA Cc1nc(C)c(Cn2ccc3nc(O)c(C#N)cc3c2=O)s1 67724267 NWRUPGFMSDRIAV-UHFFFAOYSA-N 312.354 2.095 30 50 DEEA Cc1csc(NC2CCN(c3nccnc3C#N)CC2)n1 253421248 UBMLTUZIKHMNQE-UHFFFAOYSA-N 300.391 2.194 30 50 DEEA N#Cc1ccc(N2CC[C@H](C(=O)NCc3cccnc3)C2)c(F)c1 285949456 NMAPNDDSFUUXFT-HNNXBMFYSA-N 324.359 2.235 30 50 DEEA N#Cc1cc2n(n1)CCCN(Cc1ccc(-c3cc[nH]n3)o1)C2 670462600 OBJCDGRPSBKBEO-UHFFFAOYSA-N 308.345 2.144 30 50 DEEA O=C([C@@H]1CO1)N(Cc1nc(-c2ccsc2)no1)C1CCCC1 1875372986 RBBFDUFTYUCFQV-LBPRGKRZSA-N 319.386 2.468 30 50 DEEA Cc1nc([C@H]2CCn3nccc3C2)n(-c2ccc(C#N)cc2)n1 1857680461 OAFUNIYPMWXPER-AWEZNQCLSA-N 304.357 2.374 30 50 DEEA N#Cc1ccccc1N1CCN(c2ncnc3[nH]ccc23)CC1 339132237 GZMZRFMEHYWKEN-UHFFFAOYSA-N 304.357 2.156 30 50 DEEA N=C1N/C(=N\c2cccc(Cl)c2)N[C@@H](c2ccc(O)cc2)N1 96027066 IZBZWHSPRRQSPI-ZDUSSCGKSA-N 315.764 2.449 30 50 DEEA C=CCN(Cc1cnn(C)c1C)[C@H](Cc1ccccc1)C(=O)O 1875283044 COQVXRFBIFLWRN-QGZVFWFLSA-N 313.401 2.412 30 50 DEEA CC(=O)N1C[C@@H](Nc2ncccc2C#N)CC[C@H]1C(F)(F)F 886039210 WSWBGYPWFIHPIT-RYUDHWBXSA-N 312.295 2.307 30 50 DEEA C/N=C(\NCc1ccon1)N[C@@H](C)c1cc(OC)ccc1OC 170660430 PNKBCOPREPMOHU-NSHDSACASA-N 318.377 2.118 30 50 DEEA Cc1cc(/C=N/n2cnnc2)c(C)n1-c1cccc(C(=O)O)c1 531301 JPRNMWMGBZDCEI-UFWORHAWSA-N 309.329 2.266 30 50 DEEA C=CC[C@@H]1CC=C[C@@H](C)N1CC(=O)NCc1ccc(C(=O)O)o1 1529134302 SMFQRZJXQMWYJP-CHWSQXEVSA-N 318.373 2.189 30 50 DEEA N/C(Cc1ccc([N+](=O)[O-])cc1)=N\OC(=O)Cc1cccs1 4723509 KEZHOXUIUNYIOY-UHFFFAOYSA-N 319.342 2.257 30 50 DEEA Cc1cc(C#N)nc(N2CC[C@H](OCc3c(C)noc3C)C2)n1 367325369 COFVUXGGPCFUER-AWEZNQCLSA-N 313.361 2.057 30 50 DEEA N#Cc1cnc2c(F)c(F)c(F)cc2c1N1C[C@H](O)C2(CC2)C1 376433557 HXYLUWGMDFGNLQ-NSHDSACASA-N 319.286 2.485 30 50 DEEA CC(=O)c1cc(C(=O)N2CC(Oc3ccc(C#N)cc3)C2)n(C)c1 160578121 ZGWVBLQUBSLKFB-UHFFFAOYSA-N 323.352 2.003 30 50 DEEA CC#CC(=O)N1CCC[C@H](C(=O)N(CCC)CC(F)(F)F)C1 1294177644 IGOVQDPQWJNLMD-LBPRGKRZSA-N 318.339 2.049 30 50 DEEA Cn1cc(C[N@@]2C[C@@H]2COc2cccc(Cl)c2C#N)cn1 1875378652 IVHNXISOLKHNBQ-ODXCJYRJSA-N 302.765 2.208 30 50 DEEA C#CCCC1(CCC(=O)N[C@H]2CCN(c3cccnc3)C2)N=N1 888096325 STGAIRZQVJHZIO-AWEZNQCLSA-N 311.389 2.132 30 50 DEEA C=CC[C@H](NC(=O)Cn1ccc2ccccc21)C(=O)OCC 170594725 GVOHCRHIVUHCCG-AWEZNQCLSA-N 300.358 2.265 30 50 DEEA Cc1cc(O)c(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c(=O)o1 3543677 FEIGDRCJLPMXIW-QPJJXVBHSA-N 301.254 2.458 30 50 DEEA Cc1noc([C@@H](NC(O)=Nc2cccnc2)C2CCOCC2)n1 328633356 SNUBZYGHUQACNP-ZDUSSCGKSA-N 317.349 2.076 30 50 DEEA O=C(C1=C(O)C(=O)N(CCO)[C@@H]1c1ccccc1)c1ccccc1 6493978 IITRNMXKBVEHDJ-MRXNPFEDSA-N 323.348 2.257 30 50 DEEA CCc1c(C)cc(C(=O)NCc2ccc(C#N)cc2)c(=O)n1C 215941448 GVGXCJACUNWZEE-UHFFFAOYSA-N 309.369 2.058 30 50 DEEA CN(C[C@@H]1OCCN(C)[C@H]1c1ccccc1)c1ncccc1C#N 284772349 ZNARROGGNKCNRR-ROUUACIJSA-N 322.412 2.461 30 50 DEEA C[C@H](C#N)CN(C)c1ncc(Cl)c(N(C)C[C@H](C)C#N)n1 271657050 UBPUNYSAJNJJOX-GHMZBOCLSA-N 306.801 2.322 30 50 DEEA COc1cccc2c(C(=O)N[C@H]3CCCN(O)C3=O)csc12 1875317434 XJSJQONKIKMYBR-NSHDSACASA-N 320.370 2.020 30 50 DEEA C=CCOc1cccc(CN2C[C@@H]3COCC[C@]3(CO)C2)c1 1772706520 SRCNYTPLCYEVJO-SJLPKXTDSA-N 303.402 2.082 30 50 DEEA CCN(CC)C(=O)c1sc(NC(=O)CC#N)c(C#N)c1C 5470610 VBGUBNMLZTVULW-UHFFFAOYSA-N 304.375 2.262 30 50 DEEA N#Cc1ccc(Cl)cc1N1CC[C@@H](c2cc(O)nc(N)n2)C1 600879962 LTBNZUPMALNKCG-SNVBAGLBSA-N 315.764 2.283 30 50 DEEA CNC(=O)[C@@H]1CCC[C@@H]1Nc1cc(C#N)c(Br)cn1 585092907 TZQKXLRJSDTHFJ-KOLCDFICSA-N 323.194 2.042 30 50 DEEA C#CCCC1(CCNC(=O)Cc2ccc(C(=O)O)cc2C)N=N1 2325900664 FBMICYDLAONUNU-UHFFFAOYSA-N 313.357 2.318 30 50 DEEA C#CCCC1(CCNC(=O)c2ccc3c(c2)C[C@H](C)NC3)N=N1 2325900792 JJOZENANZLXAER-ZDUSSCGKSA-N 310.401 2.416 30 50 DEEA C=CCNS(=O)(=O)c1ccc(NC(=O)N2CCCCC2)cc1 4866238 ULPWJKUTRXNEBF-UHFFFAOYSA-N 323.418 2.169 30 50 DEEA CCOC(=O)C1CCN(c2ccc([N+](=O)[O-])cc2C#N)CC1 8147406 AAWOWAKNYZULEN-UHFFFAOYSA-N 303.318 2.246 30 50 DEEA CC(C)CCN1CCN(CC#Cc2ccccc2)C[C@@H]1CCO 22932863 VAILMVMBKFXHKF-FQEVSTJZSA-N 314.473 2.453 30 50 DEEA O=C1Nc2ccccc2/C1=N\N=C\c1cc([N+](=O)[O-])ccc1O 25540861 PDHSMPMGIUMIFY-LZYBPNLTSA-N 310.269 2.076 30 50 DEEA C[C@@H]1CN(CCOCCOc2ccc(C#N)cc2)C[C@@H](C)O1 20639668 AEAPCTLHARUWHE-HUUCEWRRSA-N 304.390 2.063 30 50 DEEA CCN(CC(=O)O)C1CC(/N=C(/O)[C@@H](C)c2cccnc2)C1 328623227 BTDFKAKHVPRVSG-XGNXJENSSA-N 305.378 2.079 30 50 DEEA O=S1(=O)CCC[C@@H](/N=C(/O)[C@@H]2C[C@H]2c2ccc(F)cc2)C1 329169183 JLQLMCBIRDHYJL-HZSPNIEDSA-N 311.378 2.463 30 50 DEEA CN(Cc1n[nH]c2c1CCCCC2)C(=O)c1ccc(C#N)nc1 244817230 SWUGOKRDGWZSAO-UHFFFAOYSA-N 309.373 2.217 30 50 DEEA C=C(C)C[C@@H](NS(=O)(=O)c1ccc(C)cc1Cl)C(=O)O 864449612 PTDOIMKWCHNJDX-LLVKDONJSA-N 317.794 2.346 30 50 DEEA N#Cc1cc(C(=O)Nc2n[nH]c(C3CC3)n2)ccc1N1CCCC1 1875296169 IOMCTVHOINBTFH-UHFFFAOYSA-N 322.372 2.406 30 50 DEEA C=CCNC(=O)c1coc(COc2ccc(C)cc2OC)n1 11935019 UHFIBAPCQLBCBD-UHFFFAOYSA-N 302.330 2.486 30 50 DEEA C=CCNC(=O)/C(=C\c1ccc(F)cc1)NC(=O)c1ccco1 12343776 YTKBVIBDFYMBFD-SDNWHVSQSA-N 314.316 2.492 30 50 DEEA N#Cc1cnn2c(=O)nc(SC[C@H]3CCc4ccccc43)[nH]c12 2325783652 QUJVQLPAOOYWCG-LLVKDONJSA-N 323.381 2.111 30 50 DEEA C=CCn1cc(CNC[C@H](O)COC2CCCCC2)c(C)n1 55343183 NMUHMOILBIKXLP-INIZCTEOSA-N 307.438 2.177 30 50 DEEA CC(O)=Nc1ccn([C@@H]2CCN(C(=O)CCc3ccco3)C2)n1 328609098 CGHXYVLXNPVEMI-CYBMUJFWSA-N 316.361 2.490 30 50 DEEA CCn1cc([C@H]2OCCC[C@@H]2NCc2ccc(C#N)o2)cn1 328637821 OWBOSAHKXDTXGC-JKSUJKDBSA-N 300.362 2.378 30 50 DEEA CN1C(=O)N[C@@H]2CN(c3cc(C#N)ccc3C(F)(F)F)CC[C@@H]21 284682584 YEJHDVOYZLBKNU-NEPJUHHUSA-N 324.306 2.179 30 50 DEEA CC1(C)CC[C@@H](CN2CCCN(c3ncccc3C#N)CC2)O1 373490575 SHNRAIMIPRBENJ-INIZCTEOSA-N 314.433 2.423 30 50 DEEA Cc1c([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C#N)c3N2)cnn1C 20616685 UEPXIWMXZRQHKL-QWRGUYRKSA-N 310.283 2.457 30 50 DEEA C=CCC(=O)N[C@@H]1CC(=O)N(CCc2cccc(Cl)c2)C1 12612548 KHNVQFOLKFEVOR-CQSZACIVSA-N 306.793 2.176 30 50 DEEA C#CCCC1(CCNC(=O)Cc2cccc3c2OCCO3)N=N1 2325891420 FNMCAIJHZZIVCK-UHFFFAOYSA-N 313.357 2.082 30 50 DEEA COc1nccc(N[C@@H](Cc2ccccn2)[C@H]2C[C@@H](O)C2)c1C#N 219767042 SMUIUUOVOJZEML-JDFRZJQESA-N 324.384 2.151 30 50 DEEA C=CCNS(=O)(=O)c1ccc(C(=O)Nc2ccccc2)cc1 12343820 VSJJNUMOJHIFNC-UHFFFAOYSA-N 316.382 2.403 30 50 DEEA N/C(=N\OC(=O)COc1ccc2ccccc2c1)c1ccncc1 13598907 OSSPALIVGARIJV-UHFFFAOYSA-N 321.336 2.477 30 50 DEEA Cc1noc([C@H]2CCN(C(=O)c3c(F)cc(C#N)cc3F)C2)n1 347362592 AGROECFTLRKXID-JTQLQIEISA-N 318.283 2.158 30 50 DEEA CO[C@@H]1C[C@@H](c2ncc[nH]2)N(Cc2cc(C#N)ccc2F)C1 591653409 NISXWOFZDBQWPM-HIFRSBDPSA-N 300.337 2.382 30 50 DEEA C=C(C)COc1cccc(C(=O)NCCc2nncn2CC)c1 55166019 LTXOQDKEPMJMHX-UHFFFAOYSA-N 314.389 2.225 30 50 DEEA Cc1ccc(C#N)c(N2CC[C@]3(C2)C(=O)Nc2ccccc23)n1 375309871 PJFINTKOCBLUAC-GOSISDBHSA-N 304.353 2.362 30 50 DEEA Cn1ncc2c(N3CCC(C#N)(c4ccccn4)CC3)ccnc21 376466935 LKYIOFQNSFFCBC-UHFFFAOYSA-N 318.384 2.425 30 50 DEEA C=CC[C@@]1(CO)CCCN(C(=O)Cc2ccccc2OC)C1 92065105 XKYMJWUUOIPVFV-GOSISDBHSA-N 303.402 2.415 30 50 DEEA N#C[C@@H]1CN(C(=O)c2c[nH]nc2-c2cc3ccccc3o2)CCO1 186689681 FJLHPRODIDLRBD-GFCCVEGCSA-N 322.324 2.187 30 50 DEEA CN(C)c1ncccc1O[C@H]1CCN(c2ncccc2C#N)C1 281989213 VPKMKRXARGFXFS-AWEZNQCLSA-N 309.373 2.072 30 50 DEEA C[C@@H]1[C@@H](C(=O)N2CCO[C@H](c3cccc(C#N)c3)C2)C1(F)F 408230479 BGZRGBVINUTOIC-SWHYSGLUSA-N 306.312 2.359 30 50 DEEA O=S(=O)(N/N=C/c1ccc(O)cc1)c1ccc(Cl)cc1 441964 AKVWIIXTUAFFRW-OQLLNIDSSA-N 310.762 2.358 30 50 DEEA CC(O)=Nc1ccn([C@@H]2CCN(C(=O)CC[C@@H]3CCCO3)C2)n1 328612937 QDOYJHKEBOSPDM-KGLIPLIRSA-N 320.393 2.224 30 50 DEEA Cc1nc(N=C(O)N(CCO)[C@@H]2CCCSC2)sc1C 331271920 NQQKFTIEHMIPFP-LLVKDONJSA-N 315.464 2.495 30 50 DEEA Cc1nsc(NC(=O)[C@H]2CCCc3nn(C)cc32)c1C#N 333907990 VWXODYZJSBTGRY-VIFPVBQESA-N 301.375 2.115 30 50 DEEA CCOc1ccc(NC(=O)NCCc2ccnn2C)cc1C#N 96137533 JKRQGAJBYCPPRY-UHFFFAOYSA-N 313.361 2.055 30 50 DEEA Cc1noc([C@H](NC(O)=Nc2ccccn2)C2CCOCC2)n1 328626475 LSYNWATXCOMCLK-CYBMUJFWSA-N 317.349 2.076 30 50 DEEA COc1cccc([C@@H]2C[C@H](O)CN2C(=O)c2ccc(C#N)o2)c1 353027139 MDVMKBLMKWCVQC-WFASDCNBSA-N 312.325 2.108 30 50 DEEA C=C(COc1cc(C=O)c(Br)cc1OC)C(=O)O 2325900250 QZLVOYVFZYLXDB-UHFFFAOYSA-N 315.119 2.290 30 50 DEEA C=CCNC1=C(C(=O)CCC)C(=O)[C@@H](C(=O)OC)C(C)(C)C1 100319569 XJMQSMFSMDEIGA-AWEZNQCLSA-N 307.390 2.174 30 50 DEEA N#Cc1cccnc1N[C@H]1CC(=O)N(CCc2ccc(F)cc2)C1 72166011 UJMWXLBSVGDVTH-INIZCTEOSA-N 324.359 2.348 30 50 DEEA N#Cc1cnc(N2CC3(CCOCC3)CC[C@H]2CO)c(Cl)c1 952878195 ZPGBHEQDOCQRHC-ZDUSSCGKSA-N 321.808 2.365 30 50 DEEA Cc1nn(C)c(C)c1[C@H]1OCC[C@@H]1CNc1cccnc1C#N 886079846 KDQZJBRXTPQJCR-DYVFJYSZSA-N 311.389 2.493 30 50 DEEA COc1ccc(S(=O)(=O)N/N=C(/C)c2cccs2)cc1 299168 VAMKPRREGWLJJP-UVTDQMKNSA-N 310.400 2.459 30 50 DEEA COC(=O)c1c[nH]c2cc(Cl)c(B3OCC(C)(C)CO3)cc12 216012198 PTICAZXUYAIOSL-UHFFFAOYSA-N 321.569 2.376 30 50 DEEA in-vitro COc1ccc(/C(N)=N/OC(=O)c2cccc([N+](=O)[O-])c2)cc1 4410546 XBVINISZBXHUEW-UHFFFAOYSA-N 315.285 2.081 30 50 DEEA C#Cc1cccc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)c1 380687 JZHANBCMYOEZJY-UHFFFAOYSA-N 314.366 2.427 30 50 DEEA N#Cc1ccnc(C(=O)N2C[C@H](O)C[C@@H]2c2cccc(F)c2)c1 348260429 NMEGWROXHDTVKC-GDBMZVCRSA-N 311.316 2.040 30 50 DEEA Cc1cc(C)n(C(=O)/C(C#N)=N/Nc2ccccc2[N+](=O)[O-])n1 6281380 BKMRBYHXWXDJNA-SFQUDFHCSA-N 312.289 2.040 30 50 DEEA N#Cc1cccc(OC2CCN(C[C@H](O)C(F)(F)F)CC2)c1 121216096 XVVHJAKGCYEAIZ-AWEZNQCLSA-N 314.307 2.325 30 50 DEEA CCc1cccc(C)c1NC(=O)Cn1cc([N+](=O)[O-])c(C#N)n1 600841176 NMBRBHCDBQJCKF-UHFFFAOYSA-N 313.317 2.173 30 50 DEEA C[C@H]1CN(CCC(=O)Nc2cccc(F)c2)C[C@@H](C)N1CC#N 585115953 BBTMGBQWKRERNA-OKILXGFUSA-N 318.396 2.072 30 50 DEEA CN/C(=N/OCc1ccc(Cl)cc1Cl)c1nonc1N 4990085 IPNAWSUZTYKWHG-UHFFFAOYSA-N 316.148 2.056 30 50 DEEA C[C@@H]1CN(/C(O)=N/[C@H]2CCCc3sccc32)CC(=O)N1C 328652217 BVQTUJDJLZNCGT-PWSUYJOCSA-N 307.419 2.202 30 50 DEEA Cc1noc([C@@H]2CN(c3cc(Cl)ccc3C#N)CCN2C)n1 284582031 PPVWKFULGJPBIL-AWEZNQCLSA-N 317.780 2.396 30 50 DEEA C=CC[C@@H]1CCCN(C(=O)Cc2ccc(-n3cnnn3)cc2)C1 617786995 FOGZAPDCDQOYTB-OAHLLOKOSA-N 311.389 2.020 30 50 DEEA C#CCCC1(CCC(=O)N2C[C@@H](C(N)=O)Cc3ccccc32)N=N1 952881609 OSLOFMUODJUFHI-AWEZNQCLSA-N 324.384 2.033 30 50 DEEA CC1(C)OB(c2ccc(N3CCOCC3)c(Cl)c2)OC1(C)C 169745297 SKJAWVMUHVUHMM-UHFFFAOYSA-N 323.629 2.476 30 50 DEEA in-vitro N#Cc1ccccc1-c1ccc(CN2C[C@@H]3CC(=O)N[C@@H]3C2)o1 1857670555 UVFBPXHZTRINQC-XJKSGUPXSA-N 307.353 2.139 30 50 DEEA Cc1cc(C)c2ncc(C#N)c(N3CC[C@H](CC(N)=O)C3)c2c1 377142381 QHPBJJLHKPHBOE-CYBMUJFWSA-N 308.385 2.425 30 50 DEEA C#C[C@@](C)(CC)NS(=O)(=O)c1cc(Cl)ccc1OC 384693 FRQQCEHLRKOFFQ-ZDUSSCGKSA-N 301.795 2.429 30 50 DEEA C#CCCC1(CCC(=O)N2CCN3CC4(CC4)C[C@H]3C2)N=N1 2325892892 OZDVZJYGFWQJJF-AWEZNQCLSA-N 300.406 2.039 30 50 DEEA N#Cc1ccncc1N[C@@H]1C[C@@H](Cn2cc(Cl)cn2)C[C@H]1O 1875399018 LWOAZQHWRPPKRN-WDBKCZKBSA-N 317.780 2.055 30 50 DEEA CC(C)C[C@@H](CC(=O)O)C(=O)N[C@@H]1Cc2ccc(C#N)cc2C1 899832042 BWVGHBJVJVDRCI-JKSUJKDBSA-N 314.385 2.279 30 50 DEEA N#C[C@@H]1CN(C(=O)NCCc2cccc3ccccc23)CCO1 171596862 PBPJIVGVHXYVPE-MRXNPFEDSA-N 309.369 2.316 30 50 DEEA N#Cc1c(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)sc2c1CCC2 100121543 CLCLLWZMEUUPMJ-WBRVRECLSA-N 310.378 2.420 30 50 DEEA C=CCNCc1ccc(OCC(=O)NC(C)(C)C)c(OC)c1 6704647 JEAGALLRMDBPER-UHFFFAOYSA-N 306.406 2.264 30 50 DEEA Cc1ccc(N2CCC[C@H](N(C)C[C@@H](C#N)CCC#N)C2)nn1 229512910 IPGFARAGHVNUCF-CVEARBPZSA-N 312.421 2.129 30 50 DEEA Cc1nc([C@H]2CCCN2C(=O)c2ccc(F)c(C#N)c2)no1 367736935 GFJVMDMWULAXAU-CYBMUJFWSA-N 300.293 2.366 30 50 DEEA Cc1nn(CC(F)(F)F)cc1C(=O)N[C@@H](C#N)C(C)(C)C 268643215 HWSUCVXBVHLTNF-JTQLQIEISA-N 302.300 2.422 30 50 DEEA C=CCc1cc(C(=O)NCc2nnc(CC)o2)ccc1OC 534589510 MEXYVKNBVZSTPZ-UHFFFAOYSA-N 301.346 2.299 30 50 DEEA CCc1cc(C#N)ccc1NC(=O)N(C)[C@@H](C)CC(=O)NC 299796657 NWTBMTANMBALEV-NSHDSACASA-N 302.378 2.109 30 50 DEEA CC(O)=Nc1ccn([C@@H]2CCN(C(=O)c3occc3C)C2)n1 328608724 BDAQOTDFVXFHRX-GFCCVEGCSA-N 302.334 2.480 30 50 DEEA C=CCn1c(SCC(=O)OC)nnc1-c1ccccc1OC 4197254 LTKTVBHJJJOLFC-UHFFFAOYSA-N 319.386 2.405 30 50 DEEA C#C[C@H](C)N(C)C(=O)N[C@@H]1CCO[C@H]1c1ccc(F)c(F)c1 252537344 KYTUSCZSYYVKQM-VQISRLSMSA-N 308.328 2.458 30 50 DEEA CCN(CC(=O)O)C1CC(/N=C(/O)c2ccc(C)c(F)c2)C1 328629670 IMGSEMPCLITRIC-UHFFFAOYSA-N 308.353 2.376 30 50 DEEA Cc1cnc(/C(O)=N/C[C@@H]2CCN(C)[C@H]2c2cccnc2)cn1 328632115 RPCIDHQHCALMCU-HOCLYGCPSA-N 311.389 2.178 30 50 DEEA N#Cc1cc(F)ccc1CN1CCC[C@@H]1[C@@H]1COCC[C@@H]1O 331855518 FGRWVSTYKIHFQX-BBWFWOEESA-N 304.365 2.059 30 50 DEEA COC(=O)c1cc(Br)oc1CNC[C@@H](C)C#N 952995734 XENZZTQFCDZHGG-ZETCQYMHSA-N 301.140 2.078 30 50 DEEA N#Cc1cc(NC(=O)[C@H]2C[C@H]2C(=O)O)ccc1OC(F)(F)F 601981059 CTUDHLIIMRKNGI-DTWKUNHWSA-N 314.219 2.116 30 50 DEEA COc1ccc2[nH]cc(CC/N=C3\SCC(=O)N3C)c2c1 100367090 GKGWMONFLUKVNB-NXVVXOECSA-N 303.387 2.280 30 50 DEEA Cn1nc(NC(=O)OC(C)(C)C)c(Br)c1C#N 306145213 MJJZIHMUUSWSPI-UHFFFAOYSA-N 301.144 2.401 30 50 DEEA C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)NCCSc1cn[nH]n1)C2 67854793 PEMDAZJUBLHAGN-NHYWBVRUSA-N 306.435 2.396 30 50 DEEA C=C(C)CN(CC)C(=O)CCn1cc(Br)cn1 614556876 YUWOGGOAKHOCNH-UHFFFAOYSA-N 300.200 2.460 30 50 DEEA N#Cc1c[nH]c(C(=O)N[C@H]2CCCN(Cc3cccs3)C2)c1 826761561 JEKQCSBYKYXKLI-ZDUSSCGKSA-N 314.414 2.342 30 50 DEEA COC[C@](C)(C#N)NC(=O)c1ccc(N2CCCCC2)cc1 269574072 IZMQCPMWXQZXKU-KRWDZBQOSA-N 301.390 2.335 30 50 DEEA C=C(C)CS(=O)(=O)N1CCO[C@]2(CCc3ccccc32)C1 189765812 XHTVYDWCVMWWLJ-MRXNPFEDSA-N 307.415 2.066 30 50 DEEA C[C@H](C#N)N(Cn1[nH]c(-c2ccccn2)nc1=S)C1CC1 853546204 KCPSQQXDTLQLCO-SNVBAGLBSA-N 300.391 2.337 30 50 DEEA C#Cc1ccc(C(=O)N2CCc3ccc(C(=O)OC)cc32)cn1 1289717234 DUHMAOZKDVJHGS-UHFFFAOYSA-N 306.321 2.052 30 50 DEEA COc1cccc(C(=O)O/N=C(\N)c2ccc([N+](=O)[O-])cc2)c1 4834249 VJBZAAZOQSCECH-UHFFFAOYSA-N 315.285 2.081 30 50 DEEA N#Cc1ccc(N2CC[C@@H](C(=O)NCc3cccnc3)C2)c(F)c1 285949459 NMAPNDDSFUUXFT-OAHLLOKOSA-N 324.359 2.235 30 50 DEEA CC1(C)C(CNC(=O)N2CCCn3nc(C#N)cc3C2)C1(C)C 534640396 ZHVVAZLYQXXWBH-UHFFFAOYSA-N 315.421 2.352 30 50 DEEA CO[C@@H]1C[C@@H](COc2cccnc2)N(c2ccc(C)c(C#N)n2)C1 1775956996 OGHCESWSPSHGAZ-GOEBONIOSA-N 324.384 2.329 30 50 DEEA Cc1c([C@@H](C)NCCc2nnc[nH]2)cnn1-c1ccc(C#N)cc1 170593036 TUARZSQFQNLTIJ-GFCCVEGCSA-N 321.388 2.064 30 50 DEEA CC[C@H](CC#N)N[C@H](C)[C@@H]1COCCN1C(=O)OC(C)(C)C 1615612803 BBEXQDOPFFHSNT-MCIONIFRSA-N 311.426 2.293 30 50 DEEA CN(C[C@@H]1CCN(C)[C@H]1c1cccnc1)c1ccc(C#N)cn1 328632710 SAKONDSBACCFQG-WMZOPIPTSA-N 307.401 2.477 30 50 DEEA N#Cc1ccccc1S(=O)(=O)Nc1ccccc1C(=O)O 74779 FIUXWMJFUHPINA-UHFFFAOYSA-N 302.311 2.057 30 50 DEEA CC1=CC(=O)C=C(C)C1=NS(=O)(=O)c1ccc([N+](=O)[O-])cc1 103230 KEVBUTGZBBDXNA-UHFFFAOYSA-N 320.326 2.200 30 50 DEEA C=CCN(Cc1ccccc1C)C(=O)[C@@H](C)N1CCN(C)CC1 55325716 IPNGHEXPHKRPIQ-QGZVFWFLSA-N 315.461 2.146 30 50 DEEA Cc1c([C@H]2OCC[C@@H]2/C(O)=N/Cc2ncccc2F)cnn1C 328612582 PGHMDVFRQXMKIZ-NHYWBVRUSA-N 318.352 2.497 30 50 DEEA CC1(C)OB(c2ccc(F)c(N3CCCC3=O)c2)OC1(C)C 170005705 RTEWWEBCVDYDBE-UHFFFAOYSA-N 305.158 2.252 30 50 DEEA CC1CCC(C/N=C(/O)NC[C@H]2CCCS(=O)(=O)C2)CC1 329514881 YGUPTGOVKHATEX-JXQTWKCFSA-N 316.467 2.141 30 50 DEEA CO[C@@H]1C[C@@H](c2n[nH]c(C)n2)N(Cc2ccc(F)cc2C#N)C1 331861044 SQCMYQWOXYLCGP-CABCVRRESA-N 315.352 2.086 30 50 DEEA C=CC[C@@]1(CO)CCCN(CCS(=O)(=O)c2ccccc2)C1 91691258 UTKGASINRKDQHY-QGZVFWFLSA-N 323.458 2.111 30 50 DEEA N#Cc1c[nH]c(C(=O)N(Cc2ccccn2)C[C@@H]2CCCO2)c1 952979720 OJWPXGHASSEBMI-HNNXBMFYSA-N 310.357 2.103 30 50 DEEA CC(C)(C)OC(=O)Nc1ncc(B2OC(C)(C)C(C)(C)O2)cn1 169743785 XICHESWFGOSKMN-UHFFFAOYSA-N 321.186 2.123 30 50 DEEA in-vitro N#Cc1cccc(CN2C[C@H](c3ccccc3)[C@@H](C(N)=O)C2)c1 1615050041 IUULFCWGSZDYCB-MSOLQXFVSA-N 305.381 2.259 30 50 DEEA CN(C)CCCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1 169743727 ONRJKPSMQGEPHV-UHFFFAOYSA-N 305.227 2.316 30 50 DEEA NC(=S)N/N=C/c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1 4477510 XHQLXTMPSYSNTB-OMCISZLKSA-N 323.761 2.465 30 50 DEEA CN1CC[C@@H](C/N=C(/O)[C@@H]2CCCOC2)[C@@H]1c1cccnc1 328625070 KJPLCYGJKBXNTF-XHSDSOJGSA-N 303.406 2.458 30 50 DEEA CO[C@@H]1C[C@@H](c2ncc[nH]2)N(Cc2ccc(C#N)cc2F)C1 591632025 AKFMZOABZYCNEQ-HIFRSBDPSA-N 300.337 2.382 30 50 DEEA COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cnc[nH]1 20421643 RIOCWNICOOZIDQ-OAHLLOKOSA-N 315.373 2.187 30 50 DEEA CC(O)=Nc1ccn([C@H]2CCN(Cc3nc(C)ccc3O)C2)n1 328623391 JAWKAXWQWQUYHA-ZDUSSCGKSA-N 315.377 2.347 30 50 DEEA CN(C)C[C@H]1CCc2ccccc2N1C(=O)c1cc(C#N)cn1C 332025375 IERDMWAZAJLVKF-MRXNPFEDSA-N 322.412 2.420 30 50 DEEA CC(C)(C)C(=O)Nc1ncc(C(F)(F)F)cc1C#CCO 77011204 YFIWOTOHYQKRLJ-UHFFFAOYSA-N 300.280 2.429 30 50 DEEA in-vitro N#CCc1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 5049959 WRZPUOWNUIKJAW-UHFFFAOYSA-N 317.326 2.462 30 50 DEEA CC/N=C1\S[C@H](CC(=O)NC2CCCCC2)C(=O)N1CC 13153517 QLJULGLASUDEHU-KXEGMRRWSA-N 311.451 2.165 30 50 DEEA C[C@H](Sc1ncc(C#N)c(N)n1)C(=O)N[C@@H]1CCCC[C@H]1C 247988077 LBUVCEBVVGIFGX-JFGNBEQYSA-N 319.434 2.106 30 50 DEEA O=C1CN(/N=C/c2ccc(-c3cccc(Cl)c3)o2)C(=O)N1 268220 MXXQCJFVPFCWMR-FRKPEAEDSA-N 303.705 2.486 30 50 DEEA CC(C)[C@H]1CN(c2cc(C#N)ccn2)CCC(=O)N1CC1CC1 71749167 JJRZOSNUNWMXDD-MRXNPFEDSA-N 312.417 2.427 30 50 DEEA C=CCn1cc(-c2cn(Cc3csc(C)n3)nn2)c(C)n1 91410055 IPWPQGAYYSOTJV-UHFFFAOYSA-N 300.391 2.449 30 50 DEEA N#Cc1nccnc1N1CCC(c2nnc3n2CCCCC3)CC1 670469488 GCJFHLMKDWLKFG-UHFFFAOYSA-N 323.404 2.050 30 50 DEEA C[C@@H](CN1CCCC1)NC(=O)c1ccc(C#CC(C)(C)O)cc1 952971856 ABWNFXSQZGDXPF-HNNXBMFYSA-N 314.429 2.023 30 50 DEEA C=C(C)C[C@H](C)C(=O)N[C@@H]1C[C@@H](C(=O)OC(C)(C)C)C[C@@H]1O 585126931 LSHDXNMIEBOCNF-DGAVXFQQSA-N 311.422 2.186 30 50 DEEA C=CCn1ncc2c(O)nc(N[C@@H]3CCCC[C@H]3OC)nc21 1615613738 CCQWSGDTOBRBKS-VXGBXAGGSA-N 303.366 2.087 30 50 DEEA C=CCNCc1ccc(OC[C@H](O)CN(CC)CC)c(OC)c1 15065170 AMQGOYZBRLODEH-MRXNPFEDSA-N 322.449 2.052 30 50 DEEA Cc1nc(-c2ccc([C@@H]3CNC(=O)C3)cc2)c(C#N)cc1C(=O)O 1875247181 YHQLNJZGRPMDPZ-AWEZNQCLSA-N 321.336 2.230 30 50 DEEA N#Cc1ccc(NC(=O)CCN2C(=O)c3ccccc3C2=O)cc1 614024 LIBUCFUCODBWOK-UHFFFAOYSA-N 319.320 2.183 30 50 DEEA CC(O)=Nc1ccn([C@@H]2CCN(C(O)=Nc3ccccn3)C2)n1 328620341 GXSLJXQHYPIFGJ-GFCCVEGCSA-N 314.349 2.379 30 50 DEEA N#Cc1ccc(F)cc1CN1CCC[C@@H]1[C@H]1COCC[C@H]1O 331853517 DXYYDORZLQRANH-BRWVUGGUSA-N 304.365 2.059 30 50 DEEA CCc1nnc([C@]23CCC[C@H]2CN(c2ccncc2C#N)C3)o1 912367553 HCORXZARCRYIES-GUYCJALGSA-N 309.373 2.457 30 50 DEEA NC(=O)COc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1 319126 CIDKWXJOMJWLDL-UHFFFAOYSA-N 307.305 2.013 30 50 DEEA CCN1CCN(CC#CCOc2ccc(Cl)cc2OC)CC1 23116737 JSWNXSWWOGEVMF-UHFFFAOYSA-N 322.836 2.368 30 50 DEEA CN(CC#N)C(=O)c1cc(-c2ccc(Br)cc2)[nH]n1 357530616 MATZOCLBXDRWJN-UHFFFAOYSA-N 319.162 2.435 30 50 DEEA CCN(C[C@H](C)C#N)C(=O)[C@H]1CCCN(C(=O)NCC(C)C)C1 131619719 GPTVXZLATFXHLV-CABCVRRESA-N 322.453 2.072 30 50 DEEA N#Cc1cc2n(n1)CCN(C(=O)NCCC1CCCCC1)C2 534671641 JHJXVQZLIODZTB-UHFFFAOYSA-N 301.394 2.250 30 50 DEEA C#CCCC1(CCC(=O)Nc2cnn(C[C@@H]3CCCO3)c2)N=N1 952879924 CHDNCZRWEAMYFJ-AWEZNQCLSA-N 315.377 2.356 30 50 DEEA C=C1c2ccccc2NC(=O)N1CCCc1[nH][nH]c(=N)c1C#N 1875252326 RVARCUPRJLFPRN-UHFFFAOYSA-N 308.345 2.145 30 50 DEEA C[C@@H](C#N)CN(C)c1ncc(Cl)c(N(C)C[C@@H](C)C#N)n1 271657054 UBPUNYSAJNJJOX-QWRGUYRKSA-N 306.801 2.322 30 50 DEEA CC(C)(C)OC(=O)N1C[C@@H]2CC[C@H](NC(=O)CC#N)C[C@H]2C1 497277677 BFUAJKUEUGLULL-AVGNSLFASA-N 307.394 2.052 30 50 DEEA C#CCCC1(CCNC(=O)c2ncnc3c2ccn3C2CC2)N=N1 2325891665 URWNEELSPAHWLV-UHFFFAOYSA-N 322.372 2.462 30 50 DEEA C#CCCC1(CCNC(=O)[C@H]2C[C@H](C)c3nc(C)cn3C2)N=N1 2325891984 SRUZCXOIHKUYTA-JSGCOSHPSA-N 313.405 2.397 30 50 DEEA COc1ccc(/C(N)=N/OC(=O)c2ccccc2[N+](=O)[O-])cc1 4754562 KGZMQPULSQMQRP-UHFFFAOYSA-N 315.285 2.081 30 50 DEEA Cc1ccc(S(=O)(=O)NNC2=CC(=O)CC(C)(C)C2)cc1 270605 OXTVCSQVSUCNGJ-UHFFFAOYSA-N 308.403 2.051 30 50 DEEA Cc1noc([C@H]2CN(c3cc(Cl)ccc3C#N)CCN2C)n1 284582033 PPVWKFULGJPBIL-CQSZACIVSA-N 317.780 2.396 30 50 DEEA N#CC1(c2ccccn2)CCN(C(=O)[C@@H](O)c2ccccc2)CC1 374307098 RTHBGHZDQMRMOA-KRWDZBQOSA-N 321.380 2.199 30 50 DEEA CCOC[C@H](O)CNC(=O)c1ccc(-c2cccc(C#N)c2)cc1 426662635 ZZEUYNORDDGQHJ-GOSISDBHSA-N 324.380 2.352 30 50 DEEA N#Cc1ccccc1CN1C[C@@H]2CC[C@H](C1)N(CC1CC1)C2=O 95389250 KQCYOLKVJNIWKB-ZWKOTPCHSA-N 309.413 2.391 30 50 DEEA CC#CCNC(=O)C1(S(=O)(=O)c2ccc(C)cc2)CCCC1 270591431 BRNRPYHVAWEICW-UHFFFAOYSA-N 319.426 2.221 30 50 DEEA Cc1ccc2nc(CN(C)C(=O)c3ccc(C#N)nc3)[nH]c2c1 952980472 LAUDPCLEJJYBTB-UHFFFAOYSA-N 305.341 2.410 30 50 DEEA C#CCN(C(=O)c1cc(F)c(F)c(F)c1F)C1CSC1 585126604 CVUCCGGVVFRFQF-UHFFFAOYSA-N 303.280 2.434 30 50 DEEA N#Cc1ccc(C(=O)N2CCO[C@@H](c3ccccc3F)C2)cn1 115359432 XIYCLNYNDGAYEE-MRXNPFEDSA-N 311.316 2.306 30 50 DEEA CC1(C)COB(c2ccc([C@@](C)(O)C(F)(F)F)cc2)OC1 216022195 JULSAKQYNOLJLG-CYBMUJFWSA-N 302.101 2.225 30 50 DEEA C#CCCC1(CCNC(=O)[C@@H]2CCCN2c2nccs2)N=N1 2325887266 ZTXRKQDFALWPME-LBPRGKRZSA-N 317.418 2.194 30 50 DEEA C[C@]1(/C(O)=N/[C@@H]2CN(c3ccccc3)C2=O)CCC(O)=NC1 328696355 DGKHILBCANWRQM-WBMJQRKESA-N 301.346 2.115 30 50 DEEA C=CC[C@]1(CO)CCCN(Cc2cccc(OCCO)c2)C1 91536495 ATYZCKRMQGMVRA-SFHVURJKSA-N 305.418 2.208 30 50 DEEA O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1ccc(F)cc1 252428583 ODCVGMSMXQKDGK-NNTZHCNHSA-N 310.328 2.213 30 50 DEEA C=CCC1(NC(=O)c2[nH]nnc2-c2ccccc2)CCOCC1 1875276218 JDJOFKSPOPSEEJ-UHFFFAOYSA-N 312.373 2.327 30 50 DEEA C=C[C@@H](C)NC(=S)NNc1nc(SC)ncc1Cl 5674276 FNUVRUPYZWSHIS-ZCFIWIBFSA-N 303.844 2.217 30 50 DEEA CCOC(=O)[C@H]1CCCN(CCOc2ccc(C#N)cc2)C1 6702981 KWTAWXVJXYIKLQ-HNNXBMFYSA-N 302.374 2.212 30 50 DEEA C[C@]1(c2ccco2)NC(=O)N(CC#Cc2ccc(F)cc2)C1=O 135288028 OVNGTQFTOXXUQB-QGZVFWFLSA-N 312.300 2.237 30 50 DEEA Cc1nn(C)c(C)c1C(=O)N1CCC[C@@]2(CCCCO2)[C@@H]1C#N 242191280 XEGWRBSOPBEDJM-YOEHRIQHSA-N 316.405 2.104 30 50 DEEA N#Cc1cccc(CN2C[C@H](CO)[C@H](CN3CCCCC3)C2)c1 92039004 YRRMSOHLBJRBKZ-RTBURBONSA-N 313.445 2.084 30 50 DEEA COC[C@H]1CNC(=NCCc2c(C)[nH]c3cccc(Cl)c23)N1 1875349092 MKIRVMUTQCNOKC-LLVKDONJSA-N 320.824 2.236 30 50 DEEA C#CCCC1(CCC(=O)N2CCC[C@@]3(CCN(C)C3)C2)N=N1 952881721 QZLGOFMFECHJDV-INIZCTEOSA-N 302.422 2.286 30 50 DEEA CC1(C)OB(c2ccc(CC(=O)N3CCCC3)cc2)OC1(C)C 169936154 HWOVUEBBYQWLCF-UHFFFAOYSA-N 315.222 2.151 30 50 DEEA in-vitro N#CCC[C@@H](C#N)CN1CCN(C(=O)NC2CCCCC2)CC1 192633404 KEANHTPRYCLVGB-HNNXBMFYSA-N 317.437 2.090 30 50 DEEA N/C(Cc1cccc2ccccc12)=N\OC(=O)N1CCOCC1 4318484 ONVRFFJRASWLTG-UHFFFAOYSA-N 313.357 2.123 30 50 DEEA C=CCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(OC)cc1OC 450006 GHUICCPDTWAZEP-OAHLLOKOSA-N 317.341 2.174 30 50 DEEA N#Cc1nccnc1N1C[C@@H]2[C@@H](CCC[C@@]2(O)c2ccccc2)C1 2356149374 XANRUFYCLZABSN-ZSZQSSIHSA-N 320.396 2.472 30 50 DEEA CC1(C)OB(c2ccc([C@@H](C#N)CC(=O)O)cc2)OC1(C)C 170004530 TWAOUGXRQZMSDF-GFCCVEGCSA-N 301.151 2.068 30 50 DEEA CN1CCN(/N=C/c2c(F)ccc3sc(C(=O)O)cc23)CC1 1875298305 WIXFVNFTQHMLEW-RQZCQDPDSA-N 321.377 2.320 30 50 DEEA C=C1C[C@@H]1C(=O)Nc1cccc(S(=O)(=O)NCCCC)c1 585121899 FJCZHNVYJSLUTG-AWEZNQCLSA-N 308.403 2.280 30 50 DEEA C#CCCC1(CCC(=O)N2C[C@H]3CCCC[C@@]3(C(=O)O)C2)N=N1 1616032631 VPVSZFVFJKLJDV-CZUORRHYSA-N 317.389 2.446 30 50 DEEA CC#CC(=O)N[C@H]1CC(=O)N(Cc2cccc3ccccc23)C1 11816216 RTNULGMCQQGDBS-INIZCTEOSA-N 306.365 2.080 30 50 DEEA CCOC(=O)[C@@H](OS(=O)(=O)c1ccccc1)C(C)(C)C 4576615 XJCHEVIZUXSHHG-GFCCVEGCSA-N 300.376 2.370 30 50 DEEA CCc1noc([C@H](C)N2CC[C@@H](n3ccc(N=C(C)O)n3)C2)n1 328624741 KDEWQOUDKHNZHH-CMPLNLGQSA-N 318.381 2.444 30 50 DEEA Cc1nc(N=C(O)N(C)C[C@@H]2CCn3ccnc3C2)oc1C 328630870 QIUIKBZYZRKEDO-GFCCVEGCSA-N 303.366 2.228 30 50 DEEA N#CCc1ccc(NC(=O)c2ccc(C(N)=O)c(Cl)n2)cc1 253406378 ZCPKDECKUWUVGW-UHFFFAOYSA-N 314.732 2.152 30 50 DEEA CC(C)(C(=O)N1CC([C@@H]2CCOC2)C1)c1cc(F)cc(C#N)c1 376090430 DQUUNTOOKCDEPT-CYBMUJFWSA-N 316.376 2.470 30 50 DEEA C=CCN(Cc1ccccc1F)C(=O)CN1CCCCC1=O 299052719 UGPWZBJHQWNPAO-UHFFFAOYSA-N 304.365 2.353 30 50 DEEA N#Cc1cnc(N[C@@H]2C[C@H](Cn3cccn3)C[C@H]2O)c(Cl)c1 1875399538 ZWKPLPQOZQTTCU-ZLKJLUDKSA-N 317.780 2.055 30 50 DEEA C#CCCC1(CCC(=O)N[C@@]2(C)CCCC[C@H]2C(=O)O)N=N1 952876302 LLXXYCPKQKTWMV-WFASDCNBSA-N 305.378 2.492 30 50 DEEA Cc1cncc(C(=O)N2CCCN(c3ccc(C#N)cn3)CC2)c1 1057115111 AMVYKYYXUBACIF-UHFFFAOYSA-N 321.384 2.009 30 50 DEEA CCC(=O)N1CCC[C@@H]1[C@@H]1CCCN1C[C@@H](C#N)CCC#N 229559538 XWFASICDFNIDJX-OWCLPIDISA-N 302.422 2.295 30 50 DEEA N#C[C@H]1CN(Cc2cnn(Cc3ccccc3)c2)CCN1C1CC1 362119030 RDXZBTDSMWEVEU-IBGZPJMESA-N 321.428 2.104 30 50 DEEA CC(O)=Nc1ccn([C@H]2CCN(C(=O)[C@H]3CCCS3)C2)n1 328608942 BTAPGTIWMAVDIR-NWDGAFQWSA-N 308.407 2.160 30 50 DEEA N#Cc1ccc(N[C@@H]2CC(=O)N(C3Cc4ccccc4C3)C2)nc1 72171349 ZWPKZJBNJVGQGO-MRXNPFEDSA-N 318.380 2.133 30 50 DEEA N#Cc1cccc(Cl)c1N1CC[C@@H](c2cc(O)nc(N)n2)C1 600878293 AKQZRBOWMPCIHX-SNVBAGLBSA-N 315.764 2.283 30 50 DEEA Cc1ccc(S(=O)(=O)/N=C(\O)NCc2ccccc2)cc1 286935 TYCNEYCZTJHLJI-UHFFFAOYSA-N 304.371 2.388 30 50 DEEA C=CCN1C(=O)/C(=C/c2ccccc2Cl)C(=O)NC1=S 295909 OYKZESVIFMDMSC-CSKARUKUSA-N 306.774 2.153 30 50 DEEA CC(C)c1ccc(/C=N/N=C2/NC(=O)[C@H](CC(=O)O)S2)cc1 1045277 DTEAZCJUKPARQD-WIJRQFRKSA-N 319.386 2.206 30 50 DEEA CCNc1ncc(S(=O)(=O)N[C@@H](CC)CC#N)cc1Cl 1615046007 QUTIDRNOYLXOFV-VIFPVBQESA-N 316.814 2.137 30 50 DEEA CN1Cc2nnc(-c3ccc(C#N)cc3)n2-c2ccccc2C1=O 1772814659 LZZDIWFZSDTXKW-UHFFFAOYSA-N 315.336 2.392 30 50 DEEA CCCCC#C[C@](C)(O)CN[C@@H](Cc1ccccc1)C(=O)O 5244137 OOQQMOMCIHDPIR-WMZOPIPTSA-N 303.402 2.217 30 50 DEEA CCN(CC)c1ncc([N+](=O)[O-])cc1B1OC(C)(C)C(C)(C)O1 170006867 RLKPSKKEPUWNJW-UHFFFAOYSA-N 321.186 2.135 30 50 DEEA Cc1nc(C(=O)N2[C@H](C(=O)O)C[C@@H]3CCCC[C@H]32)ccc1C#N 262437567 GMBULFFHTLCWQR-GLQYFDAESA-N 313.357 2.120 30 50 DEEA N#C[C@H]1CN(C(=O)Cc2coc3ccccc23)CCN1C1CC1 375803152 ZBVUZQQEQBXGJH-HNNXBMFYSA-N 309.369 2.174 30 50 DEEA C=C(C)CNC(=O)[C@H]1N(C(=O)OC(C)(C)C)CC12CCOCC2 585114151 PLPAHFVLBOVKNI-CYBMUJFWSA-N 324.421 2.095 30 50 DEEA C[C@@H]1CN(C(=O)CNc2ccc(Cl)c(C#N)c2)C[C@@H](C)O1 125263466 NOMWYLXIYGTKGX-GHMZBOCLSA-N 307.781 2.259 30 50 DEEA N#Cc1ccc(C2CCN(C[C@@H](O)c3cccnc3)CC2)nc1 879022911 BSWKURNXZHKOFV-GOSISDBHSA-N 308.385 2.261 30 50 DEEA C#CCCC1(CCC(=O)N2CC(=O)N(C)[C@H]2c2ccccc2)N=N1 2325886143 WYJXAMFWUFKUES-QGZVFWFLSA-N 324.384 2.342 30 50 DEEA Cc1cc(C#N)nc(N[C@H]2CCCN(Cc3ccccc3)C2=O)n1 367338862 GFOPCXNDVHSCSH-INIZCTEOSA-N 321.384 2.260 30 50 DEEA N#CCOc1ccc(NC(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)O)cc1 240454708 FYGFNOGUPOXTPG-LWWSYDQCSA-N 312.325 2.050 30 50 DEEA Cc1c([C@H]2C[C@@H](C(F)(F)F)n3ncc(C#N)c3N2)cnn1C 20616687 UEPXIWMXZRQHKL-MNOVXSKESA-N 310.283 2.457 30 50 DEEA N#Cc1ccc(-c2nc([C@H]3CCOC3)nn2-c2cccnc2)cn1 97805668 DTWUXQMXTCERAC-ZDUSSCGKSA-N 318.340 2.100 30 50 DEEA COc1ccc(C=Nn2c(C)cc(C)c(C#N)c2=O)cc1OC 252438231 HQGBWLXJHFBRHA-UHFFFAOYSA-N 311.341 2.236 30 50 DEEA CCC[C@H]1COC[C@H]2CN(c3nc(C)cc(C)c3C#N)CCN12 1857740080 GZLHSQXIPJOYDP-JKSUJKDBSA-N 314.433 2.260 30 50 DEEA C[C@]1(O)CCOC[C@H]1[C@@H]1CCCN1Cc1ccc(F)cc1C#N 408041527 CVLGZLAUFOPZNE-BZSNNMDCSA-N 318.392 2.449 30 50 DEEA Cc1noc([C@@H](NC(O)=Nc2ccccn2)C2CCOCC2)n1 328626477 LSYNWATXCOMCLK-ZDUSSCGKSA-N 317.349 2.076 30 50 DEEA N#Cc1cnc(N[C@@H]2CCCN(c3ccccc3C#N)C2)cn1 373516336 OTVLEUWPOVTIAV-CQSZACIVSA-N 304.357 2.301 30 50 DEEA COCc1cc(C)nc(SCC(=O)NC(C)(C)C)c1C#N 337867 VYFGFFHIJLPCEG-UHFFFAOYSA-N 307.419 2.415 30 50 DEEA C#CCNC(=O)C1CCN(CCCCC2CCOCC2)CC1 252478463 AMUHKFHUYLQFRZ-UHFFFAOYSA-N 306.450 2.045 30 50 DEEA Cc1ccc(CN=C(N(C)C)N(C)C)c(O[C@H]2CCOC2)c1 253430701 KZFHVKDSURMJHI-HNNXBMFYSA-N 305.422 2.142 30 50 DEEA N#Cc1ccc(C(=O)N2CCC[C@@H](OCc3ccccn3)C2)cn1 218229404 NGEQQKUBHQXYTC-QGZVFWFLSA-N 322.368 2.170 30 50 DEEA CCN(CCC#N)C(=O)CN1CCC[C@@H]1[C@H]1CCCC[C@@]1(C)O 336927773 YKCFXXUTNDSNHK-JFIYKMOQSA-N 321.465 2.154 30 50 DEEA CN1CC[C@](C)(CNCc2ccc(C#CC(C)(C)O)s2)C1 952965439 DKSMHKJCBKCXTK-QGZVFWFLSA-N 306.475 2.302 30 50 DEEA CN1CCC[C@@H](CNc2ccc(C#N)nc2)[C@@H]1c1cncn1C 583618231 VHQPQAZRTNVXLY-SUMWQHHRSA-N 310.405 2.182 30 50 DEEA C#CCN1CCC(c2noc(C34CCC(C)(CC3)OC4)n2)CC1 1875384796 IQDBJGSGHROPCQ-UHFFFAOYSA-N 315.417 2.483 30 50 DEEA O=S(=O)(N/N=C/c1cc(C(F)F)no1)c1ccc(F)cc1 2325853551 UNLNYUSDXPYMSB-GIDUJCDVSA-N 319.264 2.064 30 50 DEEA C#CCCC1(CCNC(=O)Cn2cc(-c3ccccc3)nn2)N=N1 2325886741 HGRKVBVNEPDXCK-UHFFFAOYSA-N 322.372 2.027 30 50 DEEA O=C(CC1=C(c2ccccc2)CCC1=O)NCCc1ncc[nH]1 426402185 ZYZKLLRWOVAJRX-UHFFFAOYSA-N 309.369 2.275 30 50 DEEA C=C(C)C[C@@H](NC(C)=O)C(=O)NCc1cccc(OCC)c1 585101383 FLXUKMZACYAIRK-MRXNPFEDSA-N 304.390 2.172 30 50 DEEA C#CCCC1(CCNC(=O)C[C@@H]2COc3ccccc3O2)N=N1 2325886563 AQADNKOMNUEAQE-CYBMUJFWSA-N 313.357 2.298 30 50 DEEA C#CCN1C(=O)[C@](O)(CC(=O)c2c(C)coc2C)c2ccccc21 528753 FGTCRWHNYAAUGI-IBGZPJMESA-N 323.348 2.337 30 50 DEEA CN(C)/C=C/C(=O)c1cccc(B2OC(C)(C)C(C)(C)O2)c1 170005912 GPRZKDXXWABGTO-ZHACJKMWSA-N 301.195 2.244 30 50 DEEA N#Cc1cc(CN2CCOC[C@@H]2[C@H]2CCC[C@H]2O)ccc1F 284699587 GHXIUFSSSHUGLR-DJIMGWMZSA-N 304.365 2.059 30 50 DEEA COC[C@]1(C(=O)OC)CCCCN1Cc1ccc(C#N)cc1 585133398 GYMSRVOSIIINFW-KRWDZBQOSA-N 302.374 2.102 30 50 DEEA C[C@@H]1CCc2nc(NC(=O)N3CCO[C@](C)(C#N)C3)sc2C1 1646308463 FTSGJMMEQXCWDH-MEBBXXQBSA-N 320.418 2.414 30 50 DEEA CCN(Cc1nc(C(C)C)no1)C(=O)c1cc(C#N)cn1C 1506403288 SUDDZCFDTPKOBY-UHFFFAOYSA-N 301.350 2.065 30 50 DEEA COc1cccc(C[C@H](C)/N=C(/O)N2CC[C@H](C)[C@H]2CO)c1 331297728 URAOAQFPESWGLR-HEHGZKQESA-N 306.406 2.243 30 50 DEEA CC1=C(C)[C@]2(C#N)C(=O)NC(=N)[C@]2(C#N)[C@H](c2ccccc2)O1 257540559 TUCAPZCZYZQFTN-XKQJLSEDSA-N 306.325 2.179 30 50 DEEA C=CCn1cc(NC(=O)[C@@H]2[C@H]3CC[C@@]2(c2ccnn2C)C3)cn1 1875395994 RZEPIESCEWHMMY-NUTKFTJISA-N 311.389 2.109 30 50 DEEA C=CCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1cccc([N+](=O)[O-])c1 450090 JVBROAOLYNZOAG-CYBMUJFWSA-N 302.286 2.065 30 50 DEEA CC1(C)OB(c2ccc(-c3cc(C(=O)O)[nH]n3)cc2)OC1(C)C 170005188 IGMFUKYFKXVMSL-UHFFFAOYSA-N 314.150 2.074 30 50 DEEA CO/N=C\NC(=O)c1cc(C(=O)c2ccc(Cl)cc2)c[nH]1 13394509 JGQXIHCVMHXLRV-UHFFFAOYSA-N 305.721 2.219 30 50 DEEA N#Cc1cccnc1NC[C@@H]1CCO[C@@H]1c1nc(C2CC2)no1 952826042 VXSCKQORLLHHKC-STQMWFEESA-N 311.345 2.403 30 50 DEEA CC/N=C(/NCc1ncnn1C)N[C@H](C)c1cccc(Cl)c1 86651201 WQDZPIJYALELLC-LLVKDONJSA-N 320.828 2.285 30 50 DEEA CCOC(=O)c1n[nH]c2ccc(B3OC(C)(C)C(C)(C)O3)cc12 169809935 WGBOIRLHBDFLAS-UHFFFAOYSA-N 316.166 2.039 30 50 DEEA in-vitro C=C(C)CN1CCN([C@@H](C(=O)O)c2cc(C)ccc2OC)CC1 1506425728 CVRGMQONVYITAW-QGZVFWFLSA-N 318.417 2.323 30 50 DEEA C#CCNC(=O)N1CCC[C@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]21 1616034831 ODDRGGMIBPLWIK-KBPBESRZSA-N 321.421 2.051 30 50 DEEA N#Cc1cc(F)ccc1CN1CC[C@@H](C(=O)N2CCCC2)C1 367850576 VCCFPUDNEUCHTF-CQSZACIVSA-N 301.365 2.142 30 50 DEEA CCOC(=O)/C(=N/Nc1ccc(Cl)cc1[N+](=O)[O-])C(C)=O 4989703 AVAIQKBEGQIIOY-RVDMUPIBSA-N 313.697 2.168 30 50 DEEA Cn1ccc(N2CCC[C@@H](O/N=C/c3cccc(F)c3)C2=O)n1 170642577 VPNKMHNBTDVULF-XWAFYUISSA-N 316.336 2.105 30 50 DEEA CCOC(=O)[C@@H](C(C)=O)C1=C(Cl)C(=O)c2ccccc2C1=O 3199703 ARILGAKPNRJOIM-NSHDSACASA-N 320.728 2.327 30 50 DEEA Cc1ccc(-c2ccc(CCC(=O)O)n2/N=C(\N)S)cc1 8829882 UAKJDWXPMOCUID-UHFFFAOYSA-N 303.387 2.488 30 50 DEEA CC1(C)CN(c2nccc(C#N)n2)C[C@](C)(C(F)(F)F)O1 450542457 HMVYHCOVTVGPFR-GFCCVEGCSA-N 300.284 2.284 30 50 DEEA OCC#Cc1csc(CN2CCC(Cn3ccnc3)CC2)c1 97711658 WZXNRCMWOLBQCR-UHFFFAOYSA-N 315.442 2.201 30 50 DEEA C=CCc1cc(CN2CCOC[C@@H](CN(C)C)C2)ccc1OC 670434988 JNIYUOLYSZLLCU-KRWDZBQOSA-N 318.461 2.434 30 50 DEEA CN1CCC(CN2CCN([C@@H](C#N)c3ccccc3)CC2)CC1 788492115 ASETYVHUMJVISE-IBGZPJMESA-N 312.461 2.211 30 50 DEEA COC(=O)c1ccc(-n2c(C)cc(/C=N\n3cnnc3)c2C)cc1 447633 KOSIKBMKZMCOFW-UKWGHVSLSA-N 323.356 2.354 30 50 DEEA Oc1ccc(O)c(/C=N/Nc2nnc3c(n2)[nH]c2ccccc23)c1 16511721 QAPZZTILBRLTCC-CAOOACKPSA-N 320.312 2.363 30 50 DEEA Cc1ccc(C(=O)Nc2ccc(N/C(N)=N/[N+](=O)[O-])cc2)cc1 4535140 WZVGUMKWYANHFF-UHFFFAOYSA-N 313.317 2.166 30 50 DEEA C=CCOC[C@H](O)CN1CCN(c2cccc(Cl)c2)CC1 20725689 TWBOQJBYCKAUOV-MRXNPFEDSA-N 310.825 2.026 30 50 DEEA CC1=CC(C)(C)N2C(=O)/C(=N/NC(N)=S)c3cc(C)cc1c32 100096716 MONSYBFITAJFFQ-LDADJPATSA-N 314.414 2.074 30 50 DEEA COCc1cccc(CNC(=O)C#Cc2ccc3c(c2)OCO3)c1 136171385 SLJUXXGMRJHXPS-UHFFFAOYSA-N 323.348 2.230 30 50 DEEA Cc1ncc2c(c1C#N)CCN(Cc1nc(-c3ccco3)no1)C2 65421046 NDZZVNHOKBDJBG-UHFFFAOYSA-N 321.340 2.463 30 50 DEEA CC(C)C[C@H](NC(=O)c1ccc(C#CC(C)(C)O)s1)C(=O)O 4681849 CREMRGGHIVLTDI-LBPRGKRZSA-N 323.414 2.100 30 50 DEEA CCn1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ncnn32)cn1 6637162 FLNSMBWRIHKOOS-CQSZACIVSA-N 312.377 2.153 30 50 DEEA N#Cc1ccccc1OCC(=O)N1CCC[C@@H](OCC2CC2)C1 372416510 LGKKHJZZFQTIBE-MRXNPFEDSA-N 314.385 2.355 30 50 DEEA CC(C)(O)C#Cc1cccc(C(=O)NC[C@@H]2CCCCO2)c1 828172180 JEAXTGYVIHZDEJ-INIZCTEOSA-N 301.386 2.108 30 50 DEEA COc1cc(C=O)ccc1OCC(=O)Nc1ccc(C#N)cc1 5063793 JZTKPXQQJWOIGW-UHFFFAOYSA-N 310.309 2.397 30 50 DEEA N/C(=N\O)c1ccc(NC(=O)c2ccc(Br)o2)cc1 13153248 HJUDSHUPJMTEHK-UHFFFAOYSA-N 324.134 2.389 30 50 DEEA CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)Cn1nc(C#N)ccc1=O 2325794419 AXFYLYTXJCHVNW-BPLDGKMQSA-N 317.389 2.119 30 50 DEEA CCN1CCN(C(O)=Nc2ccc(C)nc2)C[C@@H]1c1ncc[nH]1 328615942 BEZWZRSDZOTVJA-CQSZACIVSA-N 314.393 2.037 30 50 DEEA CN(C[C@@H]1CCn2ccnc2C1)C(=O)c1sccc1C#N 328627511 MUPGCOADUQOWCB-LLVKDONJSA-N 300.387 2.151 30 50 DEEA C#CCCC1(CCC(=O)N2CCC(Cn3cccn3)CC2)N=N1 952881620 OZVBAFFBANGMQK-UHFFFAOYSA-N 313.405 2.477 30 50 DEEA Cc1c(Cl)cnc(NC[C@H]2CC[C@@H](c3nc[nH]n3)O2)c1C#N 1775961571 KNVRVKCXHRKJHI-SKDRFNHKSA-N 318.768 2.365 30 50 DEEA N#Cc1cc2c(nc1NC[C@H]1CC(=O)N(C3CC3)C1)CCCC2 272457304 KYPZCSOCERFROE-GFCCVEGCSA-N 310.401 2.255 30 50 DEEA CCNC(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1OC 169747483 OLBPVFHOZBPMJU-UHFFFAOYSA-N 320.198 2.136 30 50 DEEA in-vitro O=C1CCCC2=C1[C@@H](c1ccccc1[N+](=O)[O-])n1ncnc1N2 132911 PDULVALUAHOSJB-CQSZACIVSA-N 311.301 2.208 30 50 DEEA CC1(C)OB(c2ccc(NC(=O)NC3CC3)c(F)c2)OC1(C)C 405144168 KRXLQEGHJKZYGW-UHFFFAOYSA-N 320.173 2.409 30 50 DEEA N#Cc1ccc(C(=O)NCc2cnn(Cc3ccccc3)c2)cn1 115334350 PVGBBPQCYYMTQC-UHFFFAOYSA-N 317.352 2.128 30 50 DEEA Cc1ccc(C#N)c(N2CCN(C3CCCC3)[C@H](CCO)C2)n1 72434363 DGNQVUWHANPUPE-QGZVFWFLSA-N 314.433 2.077 30 50 DEEA O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1ccccc1Cl 253369725 HITJUDSHLZGTSW-PUJAHDBZSA-N 300.745 2.481 30 50 DEEA N#Cc1cnc(NCc2nnc([C@@H]3CCCOC3)o2)c(Cl)c1 886079422 XEGRQULSVVZUJN-SNVBAGLBSA-N 319.752 2.496 30 50 DEEA COc1ccc(CN2C[C@H](OC)C[C@@H]2c2ncc[nH]2)cc1C#N 888079139 DIGWMKIQPKKHRM-HUUCEWRRSA-N 312.373 2.252 30 50 DEEA CCn1ccnc1[C@@H]1OCC[C@H]1CN=c1cc(C)[nH]cc1C#N 596470069 ZFQLILODAOPDOZ-XJKSGUPXSA-N 311.389 2.090 30 50 DEEA C#CCCC1(CCC(=O)N2[C@H]3CC[C@H]2CN(CC)CC3)N=N1 2325892206 DWSGOHZFFGJRPH-GJZGRUSLSA-N 302.422 2.427 30 50 DEEA C=CC[C@]1(CO)CCCN(Cc2cccc(OCC(=O)O)c2)C1 219568065 OVAFTMFTLQCSKO-SFHVURJKSA-N 319.401 2.301 30 50 DEEA N#CCNC(=O)[C@@H]1C[C@@]12CCc1cc(Br)ccc12 253395665 OWTIWVSSOFUEKV-GXTWGEPZSA-N 305.175 2.293 30 50 DEEA N#Cc1ccc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)cc1 225108956 YMSGKYCWHSEKNH-OLRUMWPUSA-N 305.337 2.089 30 50 DEEA CCc1ccc2occ(C(=O)N[C@H]3CCCN(O)C3=O)c2c1 408518771 YZKQTTSOWJPLMH-ZDUSSCGKSA-N 302.330 2.105 30 50 DEEA Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1C(=O)NC1CC1 203558408 SVALSHAHFMBAEX-UHFFFAOYSA-N 301.195 2.186 30 50 DEEA in-vitro CN(C(=O)CNC(=O)c1c(F)cccc1Cl)C1(C#N)CCC1 125193444 JXXHJFBLPHBPBY-UHFFFAOYSA-N 323.755 2.114 30 50 DEEA CCN(CC)C(=O)[C@H]1CCCN(Cc2cc(C#N)ccn2)C1 299781137 CKJJLEDKNYDDCA-HNNXBMFYSA-N 300.406 2.034 30 50 DEEA C#CCCC1(CCC(=O)N[C@@H]2CCCN3CCCC[C@H]23)N=N1 952881151 LAJWLGLGLACNLF-HUUCEWRRSA-N 302.422 2.475 30 50 DEEA C=CCn1c(-c2nccn2[C@H]2CCN(C)C2=O)nc2ccccc21 1857670922 HHXGWYLWGUKVSX-HNNXBMFYSA-N 321.384 2.489 30 50 DEEA NC(=S)N/N=C1\c2ccccc2-c2nc3ccccc3nc21 100340137 STUORNNFYMTJOP-XSFVSMFZSA-N 305.366 2.196 30 50 DEEA Cn1cc(C[N@]2C[C@H]2COc2cc(Cl)ccc2C#N)cn1 1875379883 YWRLGORDFGBBQT-VBKZILBWSA-N 302.765 2.208 30 50 DEEA C#CCCC1(CCNC(=O)c2n[nH]c3c2C[C@@H](C)O[C@H]3C)N=N1 2325891569 OPAPXCGVBBEOLH-MNOVXSKESA-N 315.377 2.127 30 50 DEEA C#CCCC1(CCC(=O)NCc2ncc(-c3ccccn3)[nH]2)N=N1 2325899696 RLQULTGWZWVOPF-UHFFFAOYSA-N 322.372 2.444 30 50 DEEA CN1C(=O)[C@@]2(C3=C1CCCC3=O)c1ccccc1-c1oc(N)nc12 4857885 RHMMQMGXWARUKU-GOSISDBHSA-N 321.336 2.002 30 50 DEEA C=CCNS(=O)(=O)c1ccc(NC(=O)C2CCCC2)cc1 6725564 MPXLPCMQJXLAIO-UHFFFAOYSA-N 308.403 2.280 30 50 DEEA C[C@](C#N)(CCC(=O)O)SC(=S)SCCC(=O)O 526058672 CTLAWKZAJCYIFX-SNVBAGLBSA-N 307.418 2.359 30 50 DEEA CO[C@@H]1C[C@@H](COc2cccnc2)N(c2cc(C#N)ccn2)C1 1775957011 UEWLUOZOXCTJRR-GOEBONIOSA-N 310.357 2.021 30 50 DEEA CC#CCNC(=O)NCC(=O)Nc1cc(Cl)ccc1Cl 192644304 MLYQFZLAVOTINV-UHFFFAOYSA-N 314.172 2.254 30 50 DEEA Cc1cc(C#N)ccc1C(=O)NC[C@@H]1CCCO[C@H]1c1cc[nH]n1 591689480 NTNNXLIHQSVZQW-WMLDXEAASA-N 324.384 2.488 30 50 DEEA CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)Cn1nc(C#N)ccc1=O 2325794420 AXFYLYTXJCHVNW-SNPRPXQTSA-N 317.389 2.119 30 50 DEEA C=C(C)COc1ccc(C(=O)N(CCC(N)=O)C(C)C)cc1 55283306 AGBIHQFANTZKDW-UHFFFAOYSA-N 304.390 2.368 30 50 DEEA C=CCn1nnc(NC(=O)c2cccc(OCC(C)C)c2)n1 10148895 RXPJJLOYLWFGOP-UHFFFAOYSA-N 301.350 2.146 30 50 DEEA CCNc1ncc(-c2cc(-c3ccc[nH]3)nc(N)c2C#N)cn1 71764435 LWXHCVKXLGZWKS-UHFFFAOYSA-N 305.345 2.419 30 50 DEEA N#Cc1cccc(N[C@@H]2CC(=O)N(CCc3ccc(F)cc3)C2)n1 72144453 UXOOTYLKWMIUDU-MRXNPFEDSA-N 324.359 2.348 30 50 DEEA Cc1[nH]c(CN2CCC[C@@H](C(=O)N3CCCC3)C2)cc1C#N 584884507 YOUGGUZTKQEYME-CQSZACIVSA-N 300.406 2.029 30 50 DEEA CC#CC(=O)N[C@@H]1C[C@H]1[C@@H]1CCCN(C(=O)OC(C)(C)C)C1 1875370553 SYSXFDSCAMTSPA-HZSPNIEDSA-N 306.406 2.162 30 50 DEEA N/C(=N\OC(=O)COc1ccc2ccccc2c1)c1cccnc1 18161693 DQAIUPYBBZPTOV-UHFFFAOYSA-N 321.336 2.477 30 50 DEEA CCOC(=O)C1=C(C)N/C(=C\c2ccc(N(C)C)cc2)C1=O 18265399 DVJJXBPAKBHAKG-UVTDQMKNSA-N 300.358 2.103 30 50 DEEA O/C(=N/CCn1cccc1)NCc1ccn(Cc2ccccc2)n1 328590589 ZYZVEIVPCMOVRI-UHFFFAOYSA-N 323.400 2.437 30 50 DEEA C[C@H](c1nnnn1C1CC1)N1CCO[C@H](c2cccc(C#N)c2)C1 375459282 UCVQEUHFBMJSCX-WBMJQRKESA-N 324.388 2.014 30 50 DEEA N#C[C@]1(CO)CC12CCN(Cc1cnc3n1CCCCC3)CC2 2325775550 HAIRGILUZMDKPC-SFHVURJKSA-N 314.433 2.098 30 50 DEEA Cc1ccccc1/C(O)=N/[C@@H](C(=O)N1[C@H]2COC[C@H]1C2)C(C)C 329068117 MHGPAPNTMJOLDE-IIAWOOMASA-N 316.401 2.324 30 50 DEEA COCCn1ccnc1C1CCN(c2cccc(C#N)n2)CC1 91434316 MVPNQAJFKNIJRH-UHFFFAOYSA-N 311.389 2.180 30 50 DEEA Cn1cc(C[N@]2C[C@H]2COc2cnc3ccc(C#N)cc3c2)cn1 1875378612 HTLQHSFAVHACRV-QMHKHESXSA-N 319.368 2.103 30 50 DEEA CC(C)C[C@H](NC(=O)c1ccc(C#CC(C)(C)O)cc1)C(=O)O 952967505 IFNQVHOZAXPKRJ-HNNXBMFYSA-N 317.385 2.038 30 50 DEEA C#CCCC1(CCC(=O)N2CCN(c3ccccn3)CC2)N=N1 888095768 AQVQJGDKWGUSIC-UHFFFAOYSA-N 311.389 2.086 30 50 DEEA CO[C@H]1C[C@H](c2nnc(C)o2)N(Cc2cc(F)ccc2C#N)C1 1775957832 PCBGIBBCUXUJIN-LSDHHAIUSA-N 316.336 2.351 30 50 DEEA N#CC1(NC(=O)C2[C@@H]3CCCC[C@@H]23)CCC2(CC1)OCCO2 170012161 FHCMQDHVXQGLHS-CHWSQXEVSA-N 304.390 2.118 30 50 DEEA CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)C[n+]1cccc(C(N)=O)c1 13154956 OYBMWAADGKMVPE-KBMXLJTQSA-O 319.425 2.077 30 50 DEEA C#CCCC1(CCNC(=O)c2cc(C)ccc2-n2cnnc2)N=N1 2325891038 MYNOGQYRYGXDNX-UHFFFAOYSA-N 322.372 2.271 30 50 DEEA O=C1C=C(N(CCO)Cc2ccccc2)c2ccccc2C1=O 3095228 HCOLIVYGXAABOJ-UHFFFAOYSA-N 307.349 2.287 30 50 DEEA COCCN(C(=O)[C@H]1C[C@H]2CC[C@H]1O2)c1ccc(C#N)cc1 110622385 KLDODLHTSANMOS-OWCLPIDISA-N 300.358 2.105 30 50 DEEA C=CCn1c(CN)nnc1SC[C@@H]1CCCN2CCCC[C@H]12 426515816 YXOGZACJIOMHOR-UONOGXRCSA-N 321.494 2.279 30 50 DEEA C#CCCC1(CCC(=O)N[C@H]2CCN(c3ccccc3)C2=O)N=N1 952882569 VTBMCHNHQRUTBC-HNNXBMFYSA-N 324.384 2.264 30 50 DEEA CCO[C@H]1C[C@H](NC(=O)Nc2ccc(COC)c(C#N)c2)C1 888100392 HCUJCAFSPUFHLI-SHTZXODSSA-N 303.362 2.394 30 50 DEEA N#Cc1cc(C(=O)N2CC[C@@H](c3ccccc3)[C@@H](CO)C2)c[nH]1 367626632 POTYMECATCYXSJ-WBVHZDCISA-N 309.369 2.125 30 50 DEEA C#CCCC1(CCNC(=O)[C@@H]2CC(=O)Nc3ccccc32)N=N1 2325890975 JWBZZXDGEHMXFD-CYBMUJFWSA-N 310.357 2.194 30 50 DEEA CN(CC(=O)N[C@@](C)(C#N)C1CC1)[C@H]1CCc2ccccc2C1 252477128 IRIVYHWEEZUTSY-HKUYNNGSSA-N 311.429 2.284 30 50 DEEA C[C@@H](OCC1CC1)/C(O)=N/[C@H]1CCCO[C@@H]1c1cnn(C)c1 328643332 YTLUIDBPKKOZJK-BYCMXARLSA-N 307.394 2.412 30 50 DEEA N#Cc1cccnc1N1CCC[C@@]2(CCC(=O)N(C3CC3)C2)C1 77554286 UMFDTDAFJOLWOP-GOSISDBHSA-N 310.401 2.325 30 50 DEEA COc1nccc(N[C@@H](Cc2ccccn2)[C@H]2C[C@H](O)C2)c1C#N 220330025 SMUIUUOVOJZEML-QEORTHHSSA-N 324.384 2.151 30 50 DEEA C=CCOC(=O)N1CCC[C@H](NC(=O)c2cc(Cl)c[nH]2)C1 1875296950 WCWSBTZLLHBEBW-NSHDSACASA-N 311.769 2.185 30 50 DEEA Nc1nnnn1/N=C/c1ccc(-c2ccc(F)c(Cl)c2)o1 368122 ARKLOIABDGGEEM-OMCISZLKSA-N 306.688 2.190 30 50 DEEA N#Cc1cc(F)ccc1CN1CC[C@H](C(=O)N2CCCC2)C1 367850575 VCCFPUDNEUCHTF-AWEZNQCLSA-N 301.365 2.142 30 50 DEEA Cn1cc(CN2CCC[C@](CO)(c3ccccc3)C2)cc1C#N 375007532 CWZLQLTWMKTTJM-IBGZPJMESA-N 309.413 2.423 30 50 DEEA C/C(=N/Nc1ccc(C(=O)O)cc1)c1ccc(O)c(C(N)=O)c1 4738363 VRKZTJDZRZUYQJ-NVMNQCDNSA-N 313.313 2.025 30 50 DEEA C[C@H](Oc1ccc(C#N)cc1)C(=O)N1CCO[C@H]2CCC[C@H]21 230258261 BVCRBTMONBALJX-MAZHCROVSA-N 300.358 2.105 30 50 DEEA C=C(C)[C@H]1OCC[C@H]1C(=O)N[C@@H]1C[C@H](OCC)C12CCOCC2 253421230 SGSKOTSNVUTBNR-LVQVYYBASA-N 323.433 2.058 30 50 DEEA CO[C@H]1C[C@@H](CN(C)c2c(C#N)cnc3ccccc23)N(C)C1 284535072 LGNNSFNBPCJRLP-GJZGRUSLSA-N 310.401 2.262 30 50 DEEA COC(=O)[C@H]1CCCC2(CCCCC2)[C@H]1OS(C)(=O)=O 43198763 YVMVFYORVWQILZ-RYUDHWBXSA-N 304.408 2.255 30 50 DEEA N#Cc1cccc(-c2n[nH]cc2C(=O)NCc2cccnc2)c1 1875342533 VOJLWUIHAGFHOB-UHFFFAOYSA-N 303.325 2.273 30 50 DEEA N#Cc1c[nH]c(C(=O)N(Cc2ccccn2)C[C@H]2CCCO2)c1 952979733 OJWPXGHASSEBMI-OAHLLOKOSA-N 310.357 2.103 30 50 DEEA CCN(C[C@H](C)C#N)S(=O)(=O)c1c(F)c(F)cc(F)c1F 170616484 PURSAHDYBSCFKY-SSDOTTSWSA-N 324.299 2.413 30 50 DEEA CN1C[C@@H](NC(=O)c2cccc(C#N)c2)CC[C@@H]1C(F)(F)F 583618080 APRDKUOSZUGNOF-QWHCGFSZSA-N 311.307 2.313 30 50 DEEA C#C[C@H](C)N(C)C(=O)N[C@H]1CCO[C@@H]1c1ccc(F)c(F)c1 225683260 KYTUSCZSYYVKQM-NZVBXONLSA-N 308.328 2.458 30 50 DEEA C=C[C@@]12CN(C)[C@@H]3[C@H]4CO[C@H](C[C@H]41)[C@]1(C(=O)Nc4ccccc41)[C@@H]32 263591859 NFYYATWFXNPTRM-GDZGQOBGSA-N 322.408 2.028 30 50 DEEA Cc1cnn(CC/C(O)=N/[C@H]2CCO[C@@H]2c2cnn(C)c2C)c1 328614606 WGZZBSBYYUHGIU-GOEBONIOSA-N 317.393 2.110 30 50 DEEA N#Cc1ccccc1N1CCC[C@H](N=c2cc[nH]cc2C#N)C1 368416239 IQWLSZREYSDWLW-INIZCTEOSA-N 303.369 2.328 30 50 DEEA Cc1ccc2cccc(NC(=O)C(=O)N(C)[C@H](C)CC#N)c2n1 131969852 TVNVQWVUXSEXHD-GFCCVEGCSA-N 310.357 2.242 30 50 DEEA N#Cc1cccc(CNc2ccc(C(=O)N3CCOCC3)cn2)c1 1529125633 TUZHCYAIUPUOQI-UHFFFAOYSA-N 322.368 2.038 30 50 DEEA COC(=O)COC(F)(F)[C@@H](F)OC(F)(F)C(F)(F)F 1772715458 RUMULCZAOZTJNC-BYPYZUCNSA-N 306.105 2.236 30 50 DEEA C=C[C@@]12CN(C)[C@H]3[C@@H]4CO[C@H](C[C@H]41)[C@]1(C(=O)Nc4ccccc41)[C@H]32 111854180 NFYYATWFXNPTRM-OBWAEHNQSA-N 322.408 2.028 30 50 DEEA biogenic,in-vitro COCCOC1CN(c2ccc(C#N)c(Br)c2)C1 707327121 QUOBHJVLENDCAO-UHFFFAOYSA-N 311.179 2.172 30 50 DEEA C#CCCC1(CCNC(=O)C[C@@H]2Cc3ccccc3CN2)N=N1 2325901077 SVUKHGICGCALLO-INIZCTEOSA-N 310.401 2.173 30 50 DEEA CC(=O)C1=C(c2ccccc2)NC(=O)N[C@@H]1c1ccc(O)c(O)c1 465246 AOCGQJYXYBCNEP-QGZVFWFLSA-N 324.336 2.452 30 50 DEEA COc1nc(NC(=O)c2sc3ccc(C#N)cc3c2C)n[nH]1 344867382 WGLCIVNUSNLCMZ-UHFFFAOYSA-N 313.342 2.460 30 50 DEEA CCOc1cncc(N2CC[C@@H](n3ccc(N=C(C)O)n3)C2)n1 328611058 KETRASCGFDGRNY-GFCCVEGCSA-N 316.365 2.131 30 50 DEEA Cc1cnn(C/C(O)=N/Cc2nnc(C3CC3)n2C2CC2)c1 329866509 BAZLASGCCDDCBI-UHFFFAOYSA-N 300.366 2.152 30 50 DEEA N#CC1(CCCN2C(=O)CC3(CCCC3)C2=O)CCOCC1 619585170 UHNOFXUSCBSBMS-UHFFFAOYSA-N 304.390 2.406 30 50 DEEA C=CCN1CCCN(C(=O)c2ccc(N(CC)CC)nc2)CC1 989782851 YASQMUJJKPQPCU-UHFFFAOYSA-N 316.449 2.262 30 50 DEEA CCOc1cc(B2OC(C)(C)C(C)(C)O2)cc(C(=O)OC)c1 169905054 YCYXPSGJPZOSTO-UHFFFAOYSA-N 306.167 2.171 30 50 DEEA in-vitro C#C[C@@](C)(CC)OC[C@@H](O)CN1C(C)(C)CC(O)CC1(C)C 12421466 UPMWKRCNVAHMBF-YJBOKZPZSA-N 311.466 2.180 30 50 DEEA NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1c1cccc(F)c1 5009259 VQLQIJORNISWEI-UHFFFAOYSA-N 308.316 2.419 30 50 DEEA Cc1cccn2c(CC(=O)N(C)c3cccc(C#N)n3)cnc12 2325868769 JYDNZAPFWIJKIF-UHFFFAOYSA-N 305.341 2.115 30 50 DEEA CCO[C@@H]1C[C@H](NC(=O)[C@@]2(C#N)CC23CCCC3)[C@@]12CCCO2 333728021 SRNIJJVWSMVSGR-DACLVMHWSA-N 318.417 2.303 30 50 DEEA C/N=C(/O)Cn1cc(N=C(O)CC[C@H]2CCCCN2C)cn1 330290473 FWSYBUXRDOJWSU-CYBMUJFWSA-N 307.398 2.322 30 50 DEEA COCCn1ccnc1[C@@H]1CCCN(c2cccc(C#N)n2)C1 91462335 JZPZAQIPARDRSR-CQSZACIVSA-N 311.389 2.180 30 50 DEEA C=CCn1c(SCC(=O)c2ccccc2)nc(O)cc1=O 12379112 FIBNQYGUXASJRJ-UHFFFAOYSA-N 302.355 2.110 30 50 DEEA C=CCN1CCN(C(=O)[C@H](C)Oc2cccc(Cl)c2)CC1 20311801 LQEMWELMZYYXIJ-ZDUSSCGKSA-N 308.809 2.438 30 50 DEEA N#Cc1cccc(C(=O)N[C@@H]2CCOC[C@H]2OCC2CCC2)c1 220057063 SDJJIHSPICLSTE-IAGOWNOFSA-N 314.385 2.262 30 50 DEEA COc1ccc(NC(=S)N[C@]2(C)CC[S@@+](=O)(O)C2)cc1 334159537 VDZRCNGMDITPHJ-CYBMUJFWSA-P 315.440 2.117 30 50 DEEA O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1N=Cc1ccc(F)cc1 244742182 ODCVGMSMXQKDGK-YZXKGSGOSA-N 310.328 2.213 30 50 DEEA Cc1nc(N(C)C[C@H](C)N2CCOCC2)c(C#N)c(C)c1C 670445327 VCEVMAUACCLUPH-LBPRGKRZSA-N 302.422 2.035 30 50 DEEA C=C[C@@H](C)[C@@H]1NC(=O)N(c2ccc3c(c2)OC(F)(F)O3)C1=O 1875265235 ACZZNQIMHZYMCM-HQJQHLMTSA-N 310.256 2.255 30 50 DEEA N#Cc1nc(NC[C@H]2CC[C@@H](c3nc[nH]n3)O2)ccc1Cl 1775961692 SRPVOVROLVFEKC-KCJUWKMLSA-N 304.741 2.057 30 50 DEEA N#Cc1cccnc1N1CCC(NC(=O)[C@H]2C[C@H]3C=C[C@@H]2C3)CC1 1565528013 QIAOWUARXVSCKM-VBQJREDUSA-N 322.412 2.250 30 50 DEEA C=CCN(C)C(=O)Nc1cc(C(N)=O)ccc1N1CCCCC1 170601208 APRTVJHLNUCYSG-UHFFFAOYSA-N 316.405 2.426 30 50 DEEA N#Cc1cc(N2CCC[C@H](n3ccnc3)C2)cc(N)c1[N+](=O)[O-] 587866639 HETKFKKUHYNGAG-LBPRGKRZSA-N 312.333 2.087 30 50 DEEA CCn1ccnc1[C@H]1OCC[C@@H]1/N=C(/O)N1C[C@@H]2[C@@H](C1)C2(C)C 329229313 JFTAQOVRHGTFRN-MQYQWHSLSA-N 318.421 2.235 30 50 DEEA COC(=O)[C@H]1C(=O)/C(=C\NCc2ccccc2)C(=O)CC1(C)C 103694419 HFQURCREARHTHA-BMOGTNHUSA-N 315.369 2.017 30 50 DEEA CC[C@H](CO)N(Cc1ccccn1)C(=O)c1cccc(C#N)c1 65499470 ISUWYMSUAKVGPP-QGZVFWFLSA-N 309.369 2.367 30 50 DEEA C=CC[C@]1(CO)CCCN(Cc2cnc(N3CCCC3)nc2)C1 91519406 XQZKHGMHGVLTTB-SFHVURJKSA-N 316.449 2.227 30 50 DEEA Cc1cn(C(C)(C)C(=O)N=C2C[C@H](C)ON2)nc1C(F)(F)F 867063276 SMXMCUMYMZOOAE-QMMMGPOBSA-N 318.299 2.184 30 50 DEEA CC(=O)N1CCO[C@@H]2CCN(c3cc(Cl)ccc3C#N)C[C@H]21 886034068 HEYXVQNBAFBCIS-HZPDHXFCSA-N 319.792 2.038 30 50 DEEA COC(=O)c1ccc2cc(B3OC(C)(C)C(C)(C)O3)[nH]c2c1 169747160 MOQAIXOQKOUHGG-UHFFFAOYSA-N 301.151 2.254 30 50 DEEA in-vitro N#Cc1ccc(CN2CCCC[C@H]2CN2CCOCC2)c(F)c1 109820320 KAUPWAHZNKPHHG-KRWDZBQOSA-N 317.408 2.384 30 50 DEEA CN(C)Cc1nnc(N2CCC(C#N)(c3ccccc3)CC2)o1 1772712024 KEOCGOMPLVNOLS-UHFFFAOYSA-N 311.389 2.193 30 50 DEEA Cc1ccc(N2CCCC2=O)cc1B1OC(C)(C)C(C)(C)O1 170005098 DHIGRYNYBYZJDA-UHFFFAOYSA-N 301.195 2.421 30 50 DEEA C[C@H](C(=O)N(C)CCC#N)N1CC(Cc2ccccc2F)C1 371344484 LLNSKGKWKVJTDN-CYBMUJFWSA-N 303.381 2.061 30 50 DEEA N#CCOc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)O)cc1 240454709 FYGFNOGUPOXTPG-UOVKNHIHSA-N 312.325 2.050 30 50 DEEA CC#CC(=O)N(CCc1ccccc1)CC(=O)OC(C)(C)C 1875363046 ALZAIXKLIHJPSX-UHFFFAOYSA-N 301.386 2.423 30 50 DEEA C=CCC(O)(CC=C)[C@H](C)NC(=O)CC[C@@]1(CC)CCC(=O)N1 11966873 RQGCWYHFXFTLJS-YOEHRIQHSA-N 322.449 2.213 30 50 DEEA N#Cc1cc(C(=O)N2C[C@H](O)C[C@@H]2c2cccc(F)c2)ccn1 348242911 LFSQJUMYQOZONS-HZPDHXFCSA-N 311.316 2.040 30 50 DEEA CC(=O)C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1ccc(C)cc1 381114 SUPUOLIDSBQUJM-ZBFHGGJFSA-N 315.369 2.458 30 50 DEEA C=CCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(OC)c(OC)c1 450019 FLOZETAVUYJNSA-OAHLLOKOSA-N 317.341 2.174 30 50 DEEA Cc1cscc1C/N=C(/O)N1CCC[C@@H](Cn2ccnn2)C1 328588865 XYGIVYJTQNXFQA-CYBMUJFWSA-N 319.434 2.474 30 50 DEEA N#Cc1cccnc1N[C@H]1CC(=O)N(Cc2cccc(F)c2)C1 72161707 WWNIWVZHXWBIOT-HNNXBMFYSA-N 310.332 2.305 30 50 DEEA CS[C@H](C)C/N=C(/O)N1CCC[C@@H]1CN(C(C)=O)C1CC1 328621740 ASBHUQKGBJQXTH-BXUZGUMPSA-N 313.467 2.127 30 50 DEEA CC(C)[C@H](O)C1(C/N=C(/O)N[C@@H]2CCOC3(CCC3)C2)CC1 329222048 VSLRKDOBQCAHCA-KGLIPLIRSA-N 310.438 2.389 30 50 DEEA CC#CC(=O)N1CCCN(Cc2ccccc2)CC(F)(F)C1 1875369824 KRLGRGYOLDDZRL-UHFFFAOYSA-N 306.356 2.380 30 50 DEEA C=CCN1C[C@H](C(=O)NCc2ccc3c(c2)CCCC3)CC1=O 952869845 NFPYWPUKVFGAFU-QGZVFWFLSA-N 312.413 2.216 30 50 DEEA CC[C@H](CC#N)NC(=O)[C@@H]1[C@H]2C[C@H]1N(C(=O)OC(C)(C)C)C2 585089575 YGFQZRVBSMOVKA-UMSGYPCISA-N 307.394 2.050 30 50 DEEA CC/N=C1\S[C@@H](CC(=O)NC2CCCCC2)C(=O)N1CC 13153515 QLJULGLASUDEHU-SUQMRRJOSA-N 311.451 2.165 30 50 DEEA N#Cc1cnc2ccccc2c1N1CCN(C(=O)C2(F)CC2)CC1 843538606 BLIULMDDJVKWNW-UHFFFAOYSA-N 324.359 2.257 30 50 DEEA C#CCCC1(CCNC(=O)c2ccc(C3OCCO3)cc2)N=N1 2325891547 NPNJBRCJRTYENW-UHFFFAOYSA-N 313.357 2.427 30 50 DEEA Cc1nc(CNC(=O)c2cccc(C#CC(C)(C)O)c2)c(C)o1 65385148 GJIWTPQLLBAGNL-UHFFFAOYSA-N 312.369 2.344 30 50 DEEA C=CCN1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)C(O)=NC1=S 296060 OFLIIOTUAQVJGQ-DHZHZOJOSA-N 317.326 2.248 30 50 DEEA C#CCN1C(=O)[C@@](O)(CC(=O)c2c(C)coc2C)c2ccccc21 528752 FGTCRWHNYAAUGI-LJQANCHMSA-N 323.348 2.337 30 50 DEEA CN(C)c1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)cc1 100175793 AYXVOMORPYSBRU-YPTWJOLKSA-N 323.396 2.284 30 50 DEEA C=CCN(Cc1cccc([N+](=O)[O-])c1)C(=O)[C@H]1CC[C@@H](N)C1 153844899 XGZUBSKOEVLUJQ-UONOGXRCSA-N 303.362 2.237 30 50 DEEA CC(C)(C)c1nnc(C(=O)N[C@@H](CC#N)C(F)(F)F)s1 928803845 BZUBUJLKLCUIPL-LURJTMIESA-N 306.313 2.410 30 50 DEEA C#CCN(C(=O)c1cc(C2CC2)nc2c1c(C)nn2C)C1CC1 274056766 OFKSAJWOTQXXKR-UHFFFAOYSA-N 308.385 2.392 30 50 DEEA N#CC1(N(C(=O)c2cn(Cc3ccccc3)nn2)C2CC2)CCC1 225616479 CGVWVWSZEQRUIT-UHFFFAOYSA-N 321.384 2.377 30 50 DEEA COc1ccc(/C=N/n2c(S)nnc2C(F)(F)F)cc1 565094 YLVKBAQHVPJRIE-GIDUJCDVSA-N 302.281 2.476 30 50 DEEA COc1cc(B2OC(C)(C)C(C)(C)O2)cnc1C(F)(F)F 385577077 RVTUGLUKHRGCIL-UHFFFAOYSA-N 303.089 2.408 30 50 DEEA CC1=C(C)[C@]2(C#N)C(=O)NC(=N)[C@@]2(C#N)[C@H](c2ccccc2)O1 257540555 TUCAPZCZYZQFTN-IAOVAPTHSA-N 306.325 2.179 30 50 DEEA CCn1nccc1[C@@H]1OCC[C@H]1/C(O)=N/[C@H](C)Cn1ccnc1 328628306 NNVUTILNKROBIH-UMVBOHGHSA-N 317.393 2.222 30 50 DEEA Cc1nn(C)cc1-c1cc(C(F)(F)F)n2ncc(C#N)c2n1 2766662 BTVGHNMMGRBDMX-UHFFFAOYSA-N 306.251 2.329 30 50 DEEA CC(C)n1cc(C#N)c(NC(=O)N2C[C@@H]3CCCN3C[C@H]2C)n1 241897378 TYFWFOQHCYAQQP-OCCSQVGLSA-N 316.409 2.036 30 50 DEEA C#CC(CC)(CC)NS(=O)(=O)c1cc(OC)ccc1OC 13948748 BRUPBBCJLDRXFG-UHFFFAOYSA-N 311.403 2.174 30 50 DEEA C=CCN1CC2(CCC1=O)CCN(C(=O)c1ccccn1)CC2 91746626 PLWWVWZYJQRKGF-UHFFFAOYSA-N 313.401 2.112 30 50 DEEA CC(=NO)c1ccc(NC=C2C(=O)OC(C)(C)OC2=O)cc1 252427732 DJWPSAWJPUZTIV-UHFFFAOYSA-N 304.302 2.017 30 50 DEEA N#Cc1cncnc1N1C[C@@H]2CCC[C@]2(c2nnc(C3CC3)o2)C1 685940622 QBTXRQUFFUSCHI-GUYCJALGSA-N 322.372 2.167 30 50 DEEA COc1ccc(CN2CCC[C@@H](CC(N)=O)CC2)cc1C#N 585789576 UIXNXRYGLREROU-CYBMUJFWSA-N 301.390 2.044 30 50 DEEA C#CCCC1(CCNC(=O)Cc2ccc3c(c2)ncn3C)N=N1 2325891393 DEFSLAACIYWYDQ-UHFFFAOYSA-N 309.373 2.198 30 50 DEEA Cc1nn(C)c(C)c1C(=O)N1CCC[C@]2(CCCCO2)[C@H]1C#N 242191278 XEGWRBSOPBEDJM-RHSMWYFYSA-N 316.405 2.104 30 50 DEEA CNc1cc(N2CCC[C@@H]2CNc2nc(C#N)ccc2C)ncn1 611399436 LETFRKCDZLUNIN-CQSZACIVSA-N 323.404 2.174 30 50 DEEA CCCC[C@@H]1C(=O)N(C)CCN1C(=O)Nc1cccc(C#N)c1 82121168 TZFSSDPNIQPIJU-OAHLLOKOSA-N 314.389 2.423 30 50 DEEA C=CC[C@@]1(C(=O)O)CCCN(C(=O)c2n[nH]c3ccccc23)C1 91737236 IPHAGPMPUPUMNW-QGZVFWFLSA-N 313.357 2.446 30 50 DEEA C[C@H]1[C@H]2C[C@@H]([C@@H](S(=O)(=O)NC(C)(C)C)/C2=N/O)C1(C)C 253388945 RTTJPHZSHCNADL-BYXLYENKSA-N 302.440 2.215 30 50 DEEA Cc1ccn(C)c(=O)c1NC(=O)[C@H]1C[C@H]1c1ccc(C#N)cc1 1875253469 SQAQFLRAAVWELV-GJZGRUSLSA-N 307.353 2.308 30 50 DEEA C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@]12Nc3ccccc3[C@]1(O)CCO2 252427635 ALNKTVLUDWIWIH-WKBVASEUSA-N 312.413 2.313 30 50 DEEA biogenic C/C(=N\NS(=O)(=O)c1ccccc1)C1=CC([N+](=O)[O-])=CCC1 2325809519 DXOLNDZBEPGRPP-RVDMUPIBSA-N 321.358 2.222 30 50 DEEA N#Cc1ccc(OCC(=O)N2CC[C@@H](Oc3cccnc3)C2)cc1 135785031 JZOQWLZCPNMGKM-QGZVFWFLSA-N 323.352 2.012 30 50 DEEA CC(C)(C#N)c1ccccc1Cn1nnnc1C1CCOCC1 331824040 AKSNRHZUFJCPEW-UHFFFAOYSA-N 311.389 2.417 30 50 DEEA CC(C)(O)C#Cc1ccc(CN2CCC[C@H](c3ncn[nH]3)C2)cc1 215221753 JCHQIKDQHQNTLX-KRWDZBQOSA-N 324.428 2.307 30 50 DEEA COC[C@@H]1CN(C(=O)c2c(F)cc(C#N)cc2F)CC(C)(C)O1 285653558 XVEQYFHFTVXSBI-NSHDSACASA-N 324.327 2.102 30 50 DEEA Cc1cc(C)nc(/N=C(/N)Nc2ccc(C)c([N+](=O)[O-])c2)n1 13154430 GVFPEPDLOMZJOH-UHFFFAOYSA-N 300.322 2.368 30 50 DEEA N#Cc1ccc(CNC(=O)c2ccc(C(F)(F)F)c(O)n2)o1 2325866829 BBJBHKLOEPKEGE-UHFFFAOYSA-N 311.219 2.201 30 50 DEEA CS(=O)(=O)/N=C(/O)[C@@]12CCC[C@@H]1CN(Cc1ccccc1)C2 328594390 HCJMYEKZBWYRRX-GDBMZVCRSA-N 322.430 2.205 30 50 DEEA COCC1(/N=C(/O)c2cn(C(C)(C)C)nc2C)CCOCC1 328593143 IKDDJIPHILHQLI-UHFFFAOYSA-N 309.410 2.447 30 50 DEEA C=CC(C)(C)C(=O)N1CC[C@H](N(C)Cc2noc(C(C)C)n2)C1 331335960 UWIQUENDBFAPRD-ZDUSSCGKSA-N 320.437 2.438 30 50 DEEA N#Cc1cccnc1NC[C@H]1CC[C@@H](c2n[nH]c(C3CC3)n2)O1 1775959036 CWTUSNIDFGRAMT-OLZOCXBDSA-N 310.361 2.281 30 50 DEEA C=CCS(=O)(=O)NC[C@H]1CCN(Cc2ccc(C)c(C)c2)C1 67675408 YAYOUFJJNVBYQU-QGZVFWFLSA-N 322.474 2.231 30 50 DEEA O=C(O)CN(CC1CC1)C1CC(/N=C(/O)C[C@@H]2CCCCO2)C1 328648787 USMRMWHDHLWPTI-NRXISQOPSA-N 324.421 2.230 30 50 DEEA Cc1ccc([C@H](O)C/N=C(/O)[C@H]2CCO[C@@H]2c2cnn(C)c2)o1 328634811 UGMBMOSDKDJBAW-GZBFAFLISA-N 319.361 2.089 30 50 DEEA CSCC[C@@H](C(=O)O)n1cc(-c2cccc(C#N)c2)nn1 81102039 LIFXCHVXIOTMOA-ZDUSSCGKSA-N 302.359 2.196 30 50 DEEA C=CC[C@@]1(CO)CCCN(C(=O)c2cc(CCC)nn2C)C1 91270627 JKDIJDIIJACMCD-QGZVFWFLSA-N 305.422 2.163 30 50 DEEA CCn1c(C)cc(C)c(C(=O)N2CCC[C@](C)(C#N)C2)c1=O 584900859 PZUHUBSQWQGBNF-QGZVFWFLSA-N 301.390 2.251 30 50 DEEA CC(C)(C)OC(=O)N1CC[C@H]([C@H]2CCCN(C(=O)CC#N)C2)C1 408520751 VKAGKWNSCCWIKV-KBPBESRZSA-N 321.421 2.396 30 50 DEEA Cc1[nH]c(=O)c(C#N)c(C)c1CCc1nc(C(C)(C)C)no1 109525104 BQMNMMYDJZVTTM-UHFFFAOYSA-N 300.362 2.329 30 50 DEEA C[C@@H](c1nnnn1C1CC1)N1CCO[C@@H](c2cccc(C#N)c2)C1 375459276 UCVQEUHFBMJSCX-BLLLJJGKSA-N 324.388 2.014 30 50 DEEA N#Cc1ccc(C(=O)NCc2ccc3c(c2)OCCCO3)cn1 115058106 NRIKPYYPJCFJDT-UHFFFAOYSA-N 309.325 2.045 30 50 DEEA Cc1cc(C#N)ccc1C(=O)N1CCN(CCOC(C)C)CC1 127015431 NIEZVAXLCQNXMO-UHFFFAOYSA-N 315.417 2.050 30 50 DEEA Cc1cc(S(=O)(=O)Nc2cc(C#N)ccn2)c(F)cc1F 170608332 MUUOFAGNKORLLN-UHFFFAOYSA-N 309.297 2.341 30 50 DEEA C[C@]1(O)CCOC2(CCN(C(=O)c3ccccc3C#N)CC2)C1 1704325270 GZGZDOMCWJMJHE-KRWDZBQOSA-N 314.385 2.094 30 50 DEEA Cc1c(C#N)c2ccccc2n1CC(=O)N1CCC[C@@H](CCN)C1 67833518 PDQCXUUVCXYNRS-HNNXBMFYSA-N 324.428 2.409 30 50 DEEA C[C@H]1C(=O)N(c2cc(C#N)cn2C(C)(C)C)C(=O)N1C1CC1 328594966 HABIREJHCGTAAH-JTQLQIEISA-N 300.362 2.434 30 50 DEEA CC(=O)N(C[C@@H]1CCCN1/C(O)=N/[C@@H]1C=CCCC1)C1CC1 328641270 QNVZHMKNMRYZHZ-ZBFHGGJFSA-N 305.422 2.484 30 50 DEEA C[C@]1(C#N)CCCN(CC(=O)NCCc2ccc(F)cc2)C1 612158261 IYESRYIOSNCRTB-QGZVFWFLSA-N 303.381 2.110 30 50 DEEA Cc1nonc1CNC(=O)CC1=C(c2ccccc2)CCC1=O 827801473 JCBYPCCTUBAIFI-UHFFFAOYSA-N 311.341 2.201 30 50 DEEA CN(Cc1ccc(C#CC(C)(C)O)s1)C[C@@H]1CCCN1C 670444285 VBKKZPXBLSWYCY-AWEZNQCLSA-N 306.475 2.397 30 50 DEEA Cc1cc(C)c(C#N)c(NC2CCN(c3cccnn3)CC2)n1 276962256 CUPCUJKFDPGRGM-UHFFFAOYSA-N 308.389 2.441 30 50 DEEA N#Cc1cc(C(=O)N2C[C@@H](O)C[C@H]2c2ccc(F)c(F)c2)c[nH]1 225552403 BXPYSRFJYYSYQZ-WFASDCNBSA-N 317.295 2.113 30 50 DEEA O[C@@H](C#C[C@H](O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl 5368623 FYEGEPRXCPPUNN-IMJSIDKUSA-N 320.814 2.452 30 50 DEEA C[C@H]1CN(c2ncccc2C#N)CCN1C[C@@H](O)c1ccccc1 229336527 WEMQJGAIDRVGOJ-MAUKXSAKSA-N 322.412 2.197 30 50 DEEA CCC#CCN1CC=C(CNC(=O)c2cccc(OC)c2)CC1 65373903 CNNYZBBFAQIJMC-UHFFFAOYSA-N 312.413 2.471 30 50 DEEA C=C(C)COc1ccc(NC(=O)N[C@H]2CC(=O)N(CC)C2)cc1 299794565 KPZNYSXNMDFZLH-AWEZNQCLSA-N 317.389 2.384 30 50 DEEA Cc1nc2ccccc2nc1SCc1nc(=N)c(C#N)c[nH]1 1875344796 MVBOIOLOVQWJPO-UHFFFAOYSA-N 308.370 2.305 30 50 DEEA N/C(=N\Cc1cc2c(s1)CCSC2)N1CCSCC1 170666620 NJJIODXSPFQVBA-UHFFFAOYSA-N 313.517 2.401 30 50 DEEA C=C(C)[C@H]1OCC[C@@H]1CNC(=O)CCn1c(C)c(C)sc1=O 281628305 XJHSBWRFTKITAH-UKRRQHHQSA-N 324.446 2.014 30 50 DEEA Cc1csc(C2=C(N)N(Cc3ccc(F)cc3)CC2=O)n1 13724868 DPHAQXQKGCXHKC-UHFFFAOYSA-N 303.362 2.303 30 50 DEEA COC[C@@H]1CN(c2c(C#N)cccc2C#N)C[C@H]1c1cnn(C)c1 585655475 NGJWFLNOKUVWPC-IRXDYDNUSA-N 321.384 2.030 30 50 DEEA C#CCCC1(CCC(=O)N2CC(C)(C)C[C@H]2CC(=O)O)N=N1 2325900778 IVPSBFGNRPLZES-GFCCVEGCSA-N 305.378 2.444 30 50 DEEA COc1cccc(/C=C/c2nc(C#N)c(N3CCN(C)CC3)o2)c1 4856479 BZERVXBDGYQINA-VOTSOKGWSA-N 324.384 2.477 30 50 DEEA aggregator Cc1ccc(C(=O)N2CCC[C@](C)(C#N)C2)c(OCCCN)c1 426501777 OIXMJQWWKGYXNB-GOSISDBHSA-N 315.417 2.489 30 50 DEEA C#CCN(C)[C@H]1c2ccccc2N(C(=O)OC(C)(C)C)C[C@@H]1O 408524346 SNZIDGWMHDFYOD-HOTGVXAUSA-N 316.401 2.409 30 50 DEEA Cc1nn(C)cc1N[C@H]1CCCN(c2ccc(C#N)cc2)C1=O 187610064 WDGFCYOECHHRJB-HNNXBMFYSA-N 309.373 2.208 30 50 DEEA C#CCCC1(CCNC(=O)c2cccc(C(=O)O)c2OC)N=N1 2325900761 ILXJTSHOTQAMML-UHFFFAOYSA-N 315.329 2.089 30 50 DEEA CCc1nn(C)c(Cl)c1-c1c(C#N)c(N)nc2c1COCC2 71730238 GPCPTXOZQSWHIY-UHFFFAOYSA-N 317.780 2.224 30 50 DEEA CCC(CC)c1cc(C(=O)N2CCN(C3CC3)[C@@H](C#N)C2)on1 365372819 SALQOBUZNIUULP-AWEZNQCLSA-N 316.405 2.391 30 50 DEEA Cc1nc(CN/C=C2/C(=O)Oc3ccccc3C2=O)cs1 825317487 BVOVIDMVFFIVSW-KPKJPENVSA-N 300.339 2.227 30 50 DEEA C#CCN(C)[S@](C)(=O)=NC(=O)[C@H](C)c1ccc(CC)cc1 1776005978 KSZUUOJWOJNBTH-LRTDBIEQSA-N 306.431 2.457 30 50 DEEA C=CCCC[C@H](C)NC(=O)N1CCN(c2cc(C)[nH]n2)CC1 186820646 NMXVIGYWHOKGDL-ZDUSSCGKSA-N 305.426 2.295 30 50 DEEA C[C@H]1CN(CCC(=O)Nc2cccc(F)c2)C[C@H](C)N1CC#N 585115952 BBTMGBQWKRERNA-KBPBESRZSA-N 318.396 2.072 30 50 DEEA C=CC[C@H]1CC=C[C@H](C)N1C(=O)C(=O)Nc1nnc(CC)s1 211588548 GGKITDYHAPIDHJ-QWRGUYRKSA-N 320.418 2.161 30 50 DEEA C=C1C(=O)O[C@@H]2CC(C)=C(CCCOC(C)=O)[C@H](C)[C@H](O)[C@H]12 1531482 QKVABRCMWRXFAF-UGGSBELWSA-N 308.374 2.145 30 50 DEEA biogenic,in-vitro CC(=O)N1CCC(N/C(O)=N/C[C@@H](C)c2nc(C)cs2)CC1 330847492 PDUHWIGSXJFJAA-SNVBAGLBSA-N 324.450 2.070 30 50 DEEA C#CC[C@@H](NC(=O)[C@@H](Cc1ccccc1)CC(C)C)C(=O)O 2325777955 RVLLUEYCFGXIGF-HZPDHXFCSA-N 301.386 2.484 30 50 DEEA C=C(C)CN1C(=O)[C@](O)(CC(=O)c2ccccn2)c2ccccc21 6697822 JPABSVMVGZSIHC-IBGZPJMESA-N 322.364 2.465 30 50 DEEA Cc1ccc([C@@H](O)C/N=C(/O)[C@@H]2CCO[C@H]2c2ccnn2C)o1 328631808 RJAZPSGWRRGIEH-OSAQELSMSA-N 319.361 2.089 30 50 DEEA C=C(C)COc1ccc(NC(=O)N[C@@H]2CC(=O)N(CC)C2)cc1 299794566 KPZNYSXNMDFZLH-CQSZACIVSA-N 317.389 2.384 30 50 DEEA C[C@H](C1CCN(C(=O)c2cc(C#N)c[nH]2)CC1)N1CCCC1 299782599 TUVZFRHJORUJPE-CYBMUJFWSA-N 300.406 2.223 30 50 DEEA CC#CC(=O)N[C@H]1COc2cc(C(F)(F)F)c(F)cc2C1 1875379244 OTBAUIXMYZWKRY-SECBINFHSA-N 301.239 2.288 30 50 DEEA Cc1nn(C)cc1[C@H]1OCC[C@@H]1NCc1cc(C#N)ccc1F 886072172 ZRXUYHXDBXXTMY-DLBZAZTESA-N 314.364 2.359 30 50 DEEA Cc1cc(B2OC(C)(C)C(C)(C)O2)nn1C(=O)OC(C)(C)C 203614679 FRISRJSQKQZPGS-UHFFFAOYSA-N 308.187 2.274 30 50 DEEA COc1cccc(/C=N/NS(=O)(=O)c2ccccc2)c1OC 437159 NREKWUSSKKIKRO-LFIBNONCSA-N 320.370 2.016 30 50 DEEA C[C@@H]1CN(C[C@@H]2CCCN2c2ncccc2C#N)C[C@@H](C)O1 160493593 SOWXSXGEIDOUSK-FMKPAKJESA-N 300.406 2.031 30 50 DEEA C=CCn1cc(CN2CCC(Oc3ncccn3)CC2)c(C)n1 55168194 PTTYARCQBWEAKS-UHFFFAOYSA-N 313.405 2.211 30 50 DEEA Cc1nnc([C@H]2CN(Cc3cn4ccccc4c3C#N)CCO2)o1 365817480 BSCQCIUHFGNZFO-MRXNPFEDSA-N 323.356 2.076 30 50 DEEA N#Cc1cccc(C(=O)NCc2csc(-c3cnccn3)n2)c1 222728835 ZPJDOELYYYURHJ-UHFFFAOYSA-N 321.365 2.402 30 50 DEEA COc1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc1 245380919 USFMJVZBSHMYGN-WBFLLQJSSA-N 322.364 2.082 30 50 DEEA O=C([C@@H]1CO1)N1CCC(c2nc(C(F)(F)F)cs2)CC1 1875372852 NWCDZUFAFOMISF-QMMMGPOBSA-N 306.309 2.267 30 50 DEEA Cn1ccc(CNC(=NCC#CC2CC2)NCc2ccccc2)n1 1875345046 UBQRIMIOJODZIF-UHFFFAOYSA-N 321.428 2.069 30 50 DEEA C=CCN1CCC[C@H]1C(=O)Nc1ccc(C(=O)NC(C)C)cc1 952961165 QREGTQQSTROLJG-INIZCTEOSA-N 315.417 2.414 30 50 DEEA CC(C)c1nnc(C/N=C(/O)N[C@H](C)C2CCOCC2)s1 331002627 AIVDAIZXCQGNTM-SNVBAGLBSA-N 312.439 2.480 30 50 DEEA C=CCOc1ccc(CN2CCO[C@H](C(=O)O)C2)cc1CC=C 820505576 BCYOBUFVHGBGRW-KRWDZBQOSA-N 317.385 2.265 30 50 DEEA CCCCCc1cn(CCNC(=O)c2ccc(C#N)s2)nn1 1875323751 SDTMGJXKDYDXCY-UHFFFAOYSA-N 317.418 2.374 30 50 DEEA Cc1nn([C@@H]2CCCCO2)c(C)c1B1OC(C)(C)C(C)(C)O1 169747084 ZNDYJQBCSOGOJQ-ZDUSSCGKSA-N 306.215 2.498 30 50 DEEA in-vitro C#CCCC1(CCC(=O)N2CC(N3C[C@H]4CCC[C@H]4C3)C2)N=N1 2325893453 AQCDPHGLARSGAN-GASCZTMLSA-N 314.433 2.285 30 50 DEEA C=CCN1C(=O)C[C@@H](Nc2ccc(N3CCCCC3)cc2)C1=O 101130619 MCUDDCGGMQZHCZ-MRXNPFEDSA-N 313.401 2.402 30 50 DEEA C=CCNc1nc([C@]2(C)C[C@@]3(C[C@@H](C)OC3=O)C(=O)O2)cs1 4141969 IXSBSEMYWIQIBO-TURNYIBQSA-N 322.386 2.225 30 50 DEEA CCc1n[nH]c(S[C@@H](C)C(=O)Nc2ccccc2C#N)n1 6703423 WQXLHGYKQQZMIP-VIFPVBQESA-N 301.375 2.358 30 50 DEEA Cc1noc(C(C)(C)/N=C(/O)CN2CCCCCCC2=O)n1 328586766 IMMKSJDQPWDUCJ-UHFFFAOYSA-N 308.382 2.362 30 50 DEEA Cc1cc(C/C(O)=N/Cc2nnc(C3CC3)n2C2CC2)no1 329878883 LLWGFMIOUMQMLG-UHFFFAOYSA-N 301.350 2.486 30 50 DEEA N#Cc1ccc(N2CCC[C@@H](Cc3nnc4ccccn34)C2)cn1 373346307 IZSRKBWZZUCCJH-AWEZNQCLSA-N 318.384 2.455 30 50 DEEA Cc1onc(CC(=O)N2CCCc3ccccc3CC2)c1C#N 333959722 KIMCTRZKOUFIRZ-UHFFFAOYSA-N 309.369 2.415 30 50 DEEA O=C(O)c1cccc(/C=N/NC(=S)Nc2ccccc2)c1O 437297 RHGLEFTZMNIMFS-CXUHLZMHSA-N 315.354 2.411 30 50 DEEA CCCCCCCCNC(=O)N1C[C@@H]2COCC[C@]2(CO)C1 1772708979 MATXQSVERGTDFT-NVXWUHKLSA-N 312.454 2.387 30 50 DEEA Cc1cc(C)n(C/C(O)=N/[C@H]2CCO[C@@H]2c2cnn(C)c2C)n1 328612732 PNRQDNGXMGGDJL-GOEBONIOSA-N 317.393 2.029 30 50 DEEA C#CCCC1(CCC(=O)N[C@@H]2CCN3CCCC[C@@H]3C2)N=N1 2325895338 ZAWPDMOHSMPWQO-HUUCEWRRSA-N 302.422 2.475 30 50 DEEA Cc1ccc(S(=O)(=O)/N=C(\O)NCc2cccc(C)n2)cc1 71769445 ULGXZCHBYZRVBA-UHFFFAOYSA-N 319.386 2.091 30 50 DEEA C=CCn1nc(C)c(C(=O)N[C@H](CC(=O)O)CC(C)C)c1C 426495586 IPCSXXMTGWONLE-ZDUSSCGKSA-N 307.394 2.305 30 50 DEEA COc1ccc(/C=C/C(=O)c2ccn(C)n2)c(OC)c1OC 165144692 QBJATBIFBPJLBW-FNORWQNLSA-N 302.330 2.342 30 50 DEEA C=CCNC(=O)[C@H](C)Cn1nc(C)c(Br)c1C 2785607 AOFIOIDYASHYFN-MRVPVSSYSA-N 300.200 2.201 30 50 DEEA Cc1cc(C)c(C#N)c(N[C@H]2CCN(C(=O)c3ccncc3)C2)n1 370539434 MCERHWBCBUSOIL-HNNXBMFYSA-N 321.384 2.292 30 50 DEEA N#Cc1cnccc1N1CCC[C@@H](c2nnc3ccccn23)C1 375396674 WWCOPZKEIAGFFN-CYBMUJFWSA-N 304.357 2.380 30 50 DEEA C[C@@H]1O[C@H](C)Cc2c(C(=O)N3CCC(CC#N)CC3)n[nH]c21 1875293590 WFORRBHKKSHLRO-MNOVXSKESA-N 302.378 2.198 30 50 DEEA C=CC(=O)N(Cc1ccc(C(=O)NC)cc1)[C@@H]1CCC[C@@H]1C#N 1875389026 YWZMTRRSTWLDRP-HZPDHXFCSA-N 311.385 2.253 30 50 DEEA CCOc1cccc(N2CCC(Nc3ccc(C#N)nn3)CC2)n1 1364591869 CXFBEUZSMCXGTM-UHFFFAOYSA-N 324.388 2.223 30 50 DEEA C#CCCC1(CCNC(=O)c2cnc(-c3ccccn3)nc2)N=N1 2325887297 DKFJXQRAPIYDAI-UHFFFAOYSA-N 320.356 2.234 30 50 DEEA C#CCCC1(CCNC(=O)COCc2csc(C)n2)N=N1 2325900814 KDSRLNOIQFOODJ-UHFFFAOYSA-N 306.391 2.050 30 50 DEEA COc1nccc(N[C@H](Cc2ccccn2)[C@H]2C[C@@H](O)C2)c1C#N 219767116 SMUIUUOVOJZEML-SUYBPPKGSA-N 324.384 2.151 30 50 DEEA C[C@@H]1OCC[C@H]1N/C(O)=N/C[C@H]1CCO[C@@H]1c1ccccc1 328624422 JWCLREYUKKCGEG-LCGIIJARSA-N 304.390 2.445 30 50 DEEA N#Cc1cc(C(=O)N(Cc2ccncc2)C[C@@H]2CCCO2)ccn1 193046611 SKECDIZDXRBDFN-KRWDZBQOSA-N 322.368 2.170 30 50 DEEA N/C(=N/C(=O)c1cc(Cl)ccc1O)NCCc1ccccc1 4087190 BNGHTGAOZUJLCR-UHFFFAOYSA-N 317.776 2.333 30 50 DEEA CC1(C)OB(c2c(Br)ccnc2F)OC1(C)C 169874558 OETLUCVKIRUGIN-UHFFFAOYSA-N 301.952 2.282 30 50 DEEA C=CC[C@H]1C=CC[C@H](CC=C)N1C(=O)CN1CCCN(C)CC1 248129426 MTVFIIXIVCDYIJ-ROUUACIJSA-N 317.477 2.302 30 50 DEEA CC(C)CCN/C(N)=N/CCNC(=O)c1ccc(Cl)cc1 264101972 MVSMRAXLOCVTBH-UHFFFAOYSA-N 310.829 2.020 30 50 DEEA C=C(C)COc1ccccc1C(=O)N1CC[C@H](C(=O)NCC)C1 55090561 YDIWLMCTNQLRBB-AWEZNQCLSA-N 316.401 2.240 30 50 DEEA N#Cc1ccc(N2CCN(C(=O)c3cccn3C3CC3)CC2)nc1 180861783 AAOYHKKHOSREHJ-UHFFFAOYSA-N 321.384 2.052 30 50 DEEA COC[C@H]1CCCCN(S(=O)(=O)c2cccc(C)c2C#N)C1 375143432 VPMCKHDJHNAAHE-AWEZNQCLSA-N 322.430 2.304 30 50 DEEA N#CCOc1ccc(CC(=O)N2C[C@H]3[C@@H](C2)[C@@H]3C(F)(F)F)cc1 1776002246 CCDVXJIWKBLBHK-NHAGDIPZSA-N 324.302 2.398 30 50 DEEA CCNC(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1C 201342360 FIDDYABFBXFNKA-UHFFFAOYSA-N 304.199 2.436 30 50 DEEA CC1(C)OB(c2ccc(Br)nc2F)OC1(C)C 169969064 YAJSHFMJZASPHX-UHFFFAOYSA-N 301.952 2.282 30 50 DEEA C=CCNS(=O)(=O)c1ccc(Br)c(OCC)c1 16650088 JYWAUPLYZVATEI-UHFFFAOYSA-N 320.208 2.312 30 50 DEEA C#CCN1C(=O)[C@@](O)(CC(=O)c2ccc(C)o2)c2ccccc21 565365 YPUWZFLZKQBFDD-GOSISDBHSA-N 309.321 2.028 30 50 DEEA C=CCN(CC=C)S(=O)(=O)c1c(C)csc1C(=O)O 226464962 GUIOWJMHBULITA-UHFFFAOYSA-N 301.389 2.117 30 50 DEEA N#CC1(C(=O)Nc2csc(-c3ccncc3)n2)CCOCC1 253392489 DDIXSYUKTKPFJW-UHFFFAOYSA-N 314.370 2.464 30 50 DEEA COC(=O)c1ccccc1CSc1nc(N)c(C#N)cc1C#N 132952019 MMJSTGBQEQQTIY-UHFFFAOYSA-N 324.365 2.486 30 50 DEEA N#Cc1c[nH]c(C(=O)N[C@@H]2CCCN(Cc3cccs3)C2)c1 826761560 JEKQCSBYKYXKLI-CYBMUJFWSA-N 314.414 2.342 30 50 DEEA C=CC[C@@H](NC(=O)Cn1ccc2ccccc21)C(=O)OCC 170594724 GVOHCRHIVUHCCG-CQSZACIVSA-N 300.358 2.265 30 50 DEEA Cn1ccc(N2CCC[C@H](O/N=C/c3ccccc3F)C2=O)n1 170642571 QDXWLTWWTCOEBT-BGARDKSCSA-N 316.336 2.105 30 50 DEEA CN(Cc1cccc(C#N)c1)C(=O)[C@@H]1CCO[C@H]1c1nccn1C 408473441 GGZQFDHEMNFBOD-HZPDHXFCSA-N 324.384 2.028 30 50 DEEA C#CCCC1(CCNC(=O)Cc2cnc3n2CCC[C@H]3C)N=N1 2325887506 XUPRVLBAVTWUPH-CYBMUJFWSA-N 313.405 2.405 30 50 DEEA CCN(CC)C(=O)c1ccc2c3c(cccc13)C(=O)N(O)C2=O 407993 OOUURKVMDVDUBK-UHFFFAOYSA-N 312.325 2.307 30 50 DEEA C=CCN(CCSc1ccccc1)C(=O)CN1CCCC1=O 55211677 HAHOMTAAXABUCZ-UHFFFAOYSA-N 318.442 2.416 30 50 DEEA C=CCc1cc(C)ccc1OCCOCCN1CCOCC1 20118463 CSSGKFKRDUAGIG-UHFFFAOYSA-N 305.418 2.451 30 50 DEEA N#Cc1ccc(OCC(=O)c2ccc3c(c2)CCN3C=O)c(F)c1 127488017 YOKMWJGABSOSAG-UHFFFAOYSA-N 324.311 2.478 30 50 DEEA C#Cc1ccc(COC(=O)CCNC(=O)OC(C)(C)C)nc1 888099255 DPDIYQNXCMXRIE-UHFFFAOYSA-N 304.346 2.021 30 50 DEEA C[C@H](OC(=O)C(F)(F)F)C(=O)N(CCC#N)c1ccccc1 170616573 RAQLYJMBSKBIFZ-JTQLQIEISA-N 314.263 2.427 30 50 DEEA CCOc1cc(/C=N/O)cc(I)c1O 13914879 GVTGGJLAHFZJNX-VZUCSPMQSA-N 307.087 2.204 30 50 DEEA CC(O)=Nc1ccn([C@H]2CCN(C(=O)c3ccc(C)n3C)C2)n1 328615501 YSXUNQOJYDDINJ-ZDUSSCGKSA-N 315.377 2.225 30 50 DEEA O/C(COc1ccsc1Cl)=N/CCN1CCCOCC1 328927563 XDNPDDUZMQFEHQ-UHFFFAOYSA-N 318.826 2.459 30 50 DEEA CCc1noc([C@]2(O)CCN(c3cc(Cl)ccc3C#N)C2)n1 370122611 OHEKJQIWCRDKGY-HNNXBMFYSA-N 318.764 2.255 30 50 DEEA N#Cc1cnn(C(=O)[C@H]2CCN(c3ccccc3Cl)C2)c1N 289840985 BRIPGOJWXUEPOD-JTQLQIEISA-N 315.764 2.157 30 50 DEEA CC(C)[C@H](NS(=O)(=O)c1ccc(C#N)cc1F)c1ncc[nH]1 580696015 RDOHIEORKMFXSL-ZDUSSCGKSA-N 322.365 2.096 30 50 DEEA C#CCN1C(=O)S/C(=C/c2cccc(OCC)c2O)C1=O 1167272 GXVFVIVPWPKEOX-FMIVXFBMSA-N 303.339 2.460 30 50 DEEA Cc1cc(C#N)cc(C)c1CC(=O)NC[C@H]1CNC2(CCC2)C1 2325788903 QNCLAIYLXMTJDQ-INIZCTEOSA-N 311.429 2.366 30 50 DEEA N#Cc1cc(F)ccc1CN1CCC[C@@H]1[C@H]1COCC[C@H]1O 331855520 FGRWVSTYKIHFQX-BRWVUGGUSA-N 304.365 2.059 30 50 DEEA N#Cc1cccc(-c2ccc(C(=O)NC[C@H]3CCOC3)cc2)n1 426599801 VCZIFUZGFPRIJH-CYBMUJFWSA-N 307.353 2.387 30 50 DEEA CO[C@@H]1CCN([C@H]2CCC[C@H]2NCc2ccc(F)c(C#N)c2)C1 886082473 DIPHBNBKEWOPSF-NXHRZFHOSA-N 317.408 2.429 30 50 DEEA C#C[C@@H](NC(=O)c1[nH]nc2ncccc12)[C@H]1CCc2ccccc21 2325840126 QFOPUHLQBVXFSL-GOEBONIOSA-N 316.364 2.420 30 50 DEEA C#CCCC1(CCNC(=O)[C@@H]2C[C@H](Cc3ccccc3)CN2)N=N1 2325900663 DXSFDNXGPUMBBL-IRXDYDNUSA-N 324.428 2.289 30 50 DEEA C#CCCC1(CCNC(=O)[C@H](C)Oc2ccc(F)nc2)N=N1 2325901040 RHTFZCCHPRYJLY-NSHDSACASA-N 304.325 2.070 30 50 DEEA CCNC(=S)N/N=C/c1cc(Br)ccc1OC 2390793 RJXVHVWZOLLVCB-VGOFMYFVSA-N 316.224 2.276 30 50 DEEA C#Cc1cccc(NC(=O)C(=O)Nc2cc(F)ccc2OC)c1 120551309 FYMMNVZCLRYDMV-UHFFFAOYSA-N 312.300 2.393 30 50 DEEA C=CCn1c(S)nnc1CCC(=O)Nc1ccc(F)cc1 226818611 BONCPWAEASFFIT-UHFFFAOYSA-N 306.366 2.463 30 50 DEEA COc1ccc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1 239229106 USFMJVZBSHMYGN-OVYBAWALSA-N 322.364 2.082 30 50 DEEA C=CCC(O)(CC=C)[C@@H](C)NC(=O)c1ccc(OC)nc1OC 670472265 UMLTXASIAUHSNV-GFCCVEGCSA-N 320.389 2.100 30 50 DEEA COc1cn(C)nc1[C@@H](C)Nc1ccc([N+](=O)[O-])cc1C#N 952992486 GDIUTWHGLFZAFO-SECBINFHSA-N 301.306 2.382 30 50 DEEA N#Cc1ccc(-c2ccncc2)[nH]c1=NC[C@@H]1CCCC[C@@H]1O 1875266126 JNMICMRVYSPVLY-RDJZCZTQSA-N 308.385 2.400 30 50 DEEA C[C@@H](OCc1ccc(F)cc1)C(=O)NCc1cncc(C#N)c1 1364171425 QXTYOMNLAKNCNV-GFCCVEGCSA-N 313.332 2.314 30 50 DEEA C=CCN(C)C(=O)N[C@H]1CCC(=O)N(C)[C@H]1c1cccs1 195570717 STBZYFNDQAUUJM-SMDDNHRTSA-N 307.419 2.237 30 50 DEEA COc1ccc(/C(N)=N/OC(=O)c2ccccc2)cc1OC 4170005 XPIYUHVGEXLSEI-UHFFFAOYSA-N 300.314 2.181 30 50 DEEA biogenic N#Cc1ncn(C[C@@H]2Cc3ccccc3O[C@H]2C(F)(F)F)n1 826805578 GFFMPZIDDJCEJZ-GXFFZTMASA-N 308.263 2.332 30 50 DEEA N#Cc1cccc(CC/N=C(/O)N2CC[C@H]([C@H]3CCOC3)C2)c1 328588223 ZRXLUZWQZBERBY-IRXDYDNUSA-N 313.401 2.373 30 50 DEEA COc1ccc(C[N+]2C(=O)C(=NO)c3ccccc32)cc1OC 343516930 JGTUQDPIEDGDLK-UHFFFAOYSA-N 312.325 2.394 30 50 DEEA N#Cc1cnc(NCC2(N3CCCCC3)CCCC2)nc1N 670470236 AQRYJYUJYFIFPR-UHFFFAOYSA-N 300.410 2.141 30 50 DEEA CC1(C)OB(c2ccc(C(=O)N3CCCC3)cc2)OC1(C)C 169745839 LVIFPVRUEPSHLJ-UHFFFAOYSA-N 301.195 2.222 30 50 DEEA in-vitro Cc1nc(N2CC(Nc3cccc(C#N)c3)C2)ccc1[N+](=O)[O-] 583651446 NGBKYUNJIDVRQI-UHFFFAOYSA-N 309.329 2.471 30 50 DEEA N#C[C@@H]1CN(C(=O)Cc2ccccc2)CCN1Cc1ccccc1 172154046 VHJQHLNZDBWRMC-LJQANCHMSA-N 319.408 2.466 30 50 DEEA O=C(C#Cc1ccc(F)cc1)N1CCN2CCC[C@H]2C12CCC2 2325804860 XYTAIYANFFCVIE-KRWDZBQOSA-N 312.388 2.407 30 50 DEEA N#CCNC(=O)[C@H]1C[C@]12CCc1cc(Br)ccc12 253395676 OWTIWVSSOFUEKV-OCCSQVGLSA-N 305.175 2.293 30 50 DEEA C=C(C)C[C@H](NS(=O)(=O)c1ccc(C)cc1Cl)C(=O)O 864449613 PTDOIMKWCHNJDX-NSHDSACASA-N 317.794 2.346 30 50 DEEA C#CCCC1(CCC(=O)N2CCC[C@@H](n3ccnn3)CC2)N=N1 952879777 HJLPNLDGDHSQIT-CQSZACIVSA-N 314.393 2.187 30 50 DEEA CN1CCC[C@H]1c1cc(C(=O)N2CCC[C@@](C)(CC#N)C2)n[nH]1 1875325325 LUFXOIYVRKLLON-RDJZCZTQSA-N 315.421 2.332 30 50 DEEA CC1(C)OB(c2ccnn2COCC[Si](C)(C)C)OC1(C)C 169745771 FVCZMGOMGHMAIX-UHFFFAOYSA-N 324.306 2.495 30 50 DEEA C[C@H](c1ccncc1)N1CCC(Nc2nccnc2C#N)CC1 119259538 QOQSMIVHJKTUIZ-CYBMUJFWSA-N 308.389 2.381 30 50 DEEA CN1CCN(C[C@@H]2CCCN(Cc3ccc(C#N)cc3)C2)CC1 216374131 YDTJYBBGXFBDFI-IBGZPJMESA-N 312.461 2.018 30 50 DEEA COC(=O)c1occc1CN1CCC[C@@]2(CCCCO2)[C@H]1C#N 240786049 HZVVDEOCMUJFDU-PBHICJAKSA-N 318.373 2.493 30 50 DEEA C=CC[C@@H](CC)NC(=O)N[C@@H]1CCCN(c2ccc(C)nn2)C1 341216879 BBQAEBDENQWYKY-HUUCEWRRSA-N 317.437 2.408 30 50 DEEA COC(=O)C1=C(N)c2c(F)cccc2[C@]1(C#N)c1ccccc1 20246896 UBPUFJUMTJUBND-SFHVURJKSA-N 308.312 2.492 30 50 DEEA CC[C@H](CC#N)N[C@@H](C)[C@H]1COCCN1C(=O)OC(C)(C)C 1615612802 BBEXQDOPFFHSNT-BFHYXJOUSA-N 311.426 2.293 30 50 DEEA CC1(C)CN(c2cncc(C#N)n2)C[C@@](C)(C(F)(F)F)O1 420626583 JVKHQOZWFXJNKC-LBPRGKRZSA-N 300.284 2.284 30 50 DEEA CCn1cc([C@H]2OCC[C@@H]2/C(O)=N/C[C@H](C2CC2)N(C)C)cn1 328638400 WIIIPCUYOLHHCH-ARFHVFGLSA-N 320.437 2.277 30 50 DEEA C=C(C)[C@H]1OCC[C@H]1C(=O)N[C@H]1C[C@@H](OCC)C12CCOCC2 253421231 SGSKOTSNVUTBNR-QKPAOTATSA-N 323.433 2.058 30 50 DEEA N#Cc1ccccc1N1CCN(C(=O)[C@H]2CCCOCC2)CC1 365837644 WVFMHRMXKKZXIH-HNNXBMFYSA-N 313.401 2.024 30 50 DEEA CO[C@H]1C[C@@H](CN(C)c2ncc(Cl)c(C)c2C#N)N(C)C1 284455174 DFATZKZFDISHJW-RYUDHWBXSA-N 308.813 2.070 30 50 DEEA COc1cccc(N2CCN(Cc3cccc(C#N)c3)CC2=O)c1 82120234 DTNVGYWTIBZYFN-UHFFFAOYSA-N 321.380 2.416 30 50 DEEA C=CC[C@]1(CO)CCCN(C(=O)c2ccc(CN(C)C)o2)C1 91548487 FNCYFRKMEQAKQT-KRWDZBQOSA-N 306.406 2.132 30 50 DEEA C#CCCC1(CCC(=O)N[C@@]2(C)CCCC[C@@H]2C(=O)O)N=N1 952876299 LLXXYCPKQKTWMV-DOMZBBRYSA-N 305.378 2.492 30 50 DEEA CCN(C)C[C@]12COC[C@H]1CN(c1ncc(C#N)cc1Cl)C2 1776007265 KLGRUDVFYFPTNY-CJNGLKHVSA-N 320.824 2.011 30 50 DEEA CN(C[C@@H]1CCN(C)[C@H]1c1cccnc1)C(=O)c1c[nH]c(C#N)c1 328615006 APGKZRLSFUUVNE-YOEHRIQHSA-N 323.400 2.046 30 50 DEEA O=C(C[n+]1ccccc1)c1cccc(I)c1 1885716 VTEVBDCBGWFQIQ-UHFFFAOYSA-N 324.141 2.462 30 50 DEEA CC1(C)O[C@H]2O[C@@H]3[C@H](CC#N)O[C@@H](c4ccccc4)O[C@@H]3[C@H]2O1 25664583 AKVJFRRZWDGACU-LFTMDZKFSA-N 317.341 2.259 30 50 DEEA Cc1cnn([C@@H]2CCN(C(=O)Nc3snc(C)c3C#N)C2)c1 297540306 YLNSYKGPJLAPEY-LLVKDONJSA-N 316.390 2.307 30 50 DEEA Cc1ccc(F)cc1NC(=O)Cn1c(C)cc(C)c(C#N)c1=O 4784700 YSGVMZJSKQODLN-UHFFFAOYSA-N 313.332 2.423 30 50 DEEA Cc1ccc(F)c(NC(=O)Cn2c(C)cc(C)c(C#N)c2=O)c1 4384529 FRLSIKBURYVFHY-UHFFFAOYSA-N 313.332 2.423 30 50 DEEA CCCCCCCCCC(N)(P(=O)(O)O)P(=O)(O)O 100166436 TWYYYYAFACTHMV-UHFFFAOYSA-N 317.259 2.095 30 50 DEEA in-vitro C=C(C)COc1c(CN2CCC[C@@H]2C(N)=O)cccc1OC 55244152 XVKSBCFCSKMOBF-CQSZACIVSA-N 304.390 2.100 30 50 DEEA C=CC[C@@H]1N(C(=O)CCC(=O)N2CCOCC2)CCCC1(C)C 347457146 YNLYSSSXXNNDMU-HNNXBMFYSA-N 322.449 2.219 30 50 DEEA Cc1nn(C)cc1/C(O)=N/C[C@@H]1CCN(C)[C@H]1c1cccnc1 328644416 ZHERQGJSHMZEDD-HOCLYGCPSA-N 313.405 2.121 30 50 DEEA Cc1nc(C/N=C(/O)c2c[nH]nc2[C@H]2CCOC2)sc1C 328624775 KFIIWHLRKDYVOG-JTQLQIEISA-N 306.391 2.492 30 50 DEEA O/C(=N/CC1CC1)N1CCC(c2nnc3n2CCCC3)CC1 330015836 OQGOUUPMIVXCLD-UHFFFAOYSA-N 303.410 2.118 30 50 DEEA C=C(Br)CN1CC[C@H]2[C@H](CCC(=O)N2C2CC2)C1 125356202 NQZNDMZPKQGOGP-YPMHNXCESA-N 313.239 2.370 30 50 DEEA Cn1cc(N/C(O)=N/C[C@]2(C)CCOC2)c(C(F)(F)F)n1 331327146 PSDCRUFMTZXFMA-NSHDSACASA-N 306.288 2.191 30 50 DEEA COC[C@H]1CCC[C@H]1NC(=O)c1ccc(C#CC(C)(C)O)cc1 218853069 IELUPRBJGDWVJA-IAGOWNOFSA-N 315.413 2.354 30 50 DEEA C[C@H](c1ccc([S@](C)=O)cc1)N(C)C(=O)c1ccc(C#N)[nH]1 160043200 VMWJAQZDFMAJRI-RKFFSXRUSA-N 315.398 2.457 30 50 DEEA Cc1cc(C)nc(N/N=C/c2ccc(N3CCOCC3)cc2)n1 4321383 UREMOXSJSBJSJF-LDADJPATSA-N 311.389 2.376 30 50 DEEA O=C1CCCC2=C1[C@H](c1ccccc1[N+](=O)[O-])n1ncnc1N2 132907 PDULVALUAHOSJB-AWEZNQCLSA-N 311.301 2.208 30 50 DEEA CN(C(=O)COc1ccccc1C#N)[C@@H]1[C@H]2CCO[C@H]2C1(C)C 245289668 DJDLSLYBCVHUTR-KBRIMQKVSA-N 314.385 2.209 30 50 DEEA N#Cc1cccnc1N1CC[C@@H](Cc2cccc(C(N)=O)c2)C1 72161434 IRBUCKFZLIOWNB-AWEZNQCLSA-N 306.369 2.121 30 50 DEEA O=C(O)[C@@H]1CC[C@H](/C(O)=N/C[C@@H]2CCC3(CCCCC3)O2)O1 330014968 BHFPNESGBHFDQO-XQQFMLRXSA-N 311.378 2.457 30 50 DEEA COc1ccc(CNC(=O)C2(C#N)CCCC2)cc1C(=O)O 237275610 OQCDDUUZCMVKNA-UHFFFAOYSA-N 302.330 2.094 30 50 DEEA CS(=O)(=O)c1cccnc1N[C@H]1CCc2cc(C#N)ccc21 618693210 BTSXYEGTDHASAL-AWEZNQCLSA-N 313.382 2.456 30 50 DEEA CCCN1CCC[C@@]2(CCN(c3nc(C)ccc3C#N)C2)C1=O 91871702 DRACTIAJVZASDK-SFHVURJKSA-N 312.417 2.491 30 50 DEEA C=C(C)C[C@@H](NS(=O)(=O)c1cc(F)cc(Cl)c1)C(=O)O 864452441 QJDHXHFPUTYVHY-LLVKDONJSA-N 321.757 2.177 30 50 DEEA O=C(Nc1ccc(F)cc1)c1ccc(CNC(=O)[C@@H]2CO2)cc1 1875373299 YCFRBFBTJGCDBK-HNNXBMFYSA-N 314.316 2.093 30 50 DEEA COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c(Cl)s1 198067641 CYZLLPLZAMTANF-UHFFFAOYSA-N 302.588 2.487 30 50 DEEA Cc1nnc(Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)o1 203620402 DPPCCJJGWHNOQE-UHFFFAOYSA-N 300.167 2.268 30 50 DEEA CCn1ccnc1[C@H]1OCC[C@@H]1/N=C(/O)NC(C1CC1)C1CC1 328641463 XXEOFLXDEDHJKB-ZFWWWQNUSA-N 318.421 2.425 30 50 DEEA CC1CC(C)(Cn2cc(CN(C)c3cnc(C#N)cn3)nn2)C1 2325772855 YBZVQEMFLITJDG-UHFFFAOYSA-N 311.393 2.012 30 50 DEEA CC(=O)N1CCC(C(=O)Nc2sc(C)c(C)c2C#N)CC1 6726328 FPYSHKUFDUQIRE-UHFFFAOYSA-N 305.403 2.434 30 50 DEEA Cn1ccc(/C(O)=N/C[C@H]2CCO[C@@H]2c2ccccc2)cc1=O 328613751 UBMMFTSABARCKS-NVXWUHKLSA-N 312.369 2.468 30 50 DEEA N#Cc1cccc([C@@H]2CN(c3ncnc(N)c3Cl)CCO2)c1 372970583 VJPUKAJXOLKSDA-LBPRGKRZSA-N 315.764 2.162 30 50 DEEA CN(C)CC(=O)Nc1ccc(NC(=O)c2cccc(C#N)c2)cc1 73306463 CEEKDJZINQVOJF-UHFFFAOYSA-N 322.368 2.311 30 50 DEEA CCS(=O)(=O)/C(=C\N(C)C)C(=O)c1ccc(Cl)cc1 261494912 SHPQZAKTFJMRNU-XFXZXTDPSA-N 301.795 2.360 30 50 DEEA O=C(NC1(Cc2ccc(F)cc2Cl)CCOCC1)[C@H]1CO1 1875372286 BQQKBENXIIFOHX-CYBMUJFWSA-N 313.756 2.086 30 50 DEEA C[C@H](Sc1ncc(C#N)c(N)n1)C(=O)N[C@H]1CCCC[C@H]1C 247988080 LBUVCEBVVGIFGX-SCVCMEIPSA-N 319.434 2.106 30 50 DEEA Cc1nc(C(=O)N2Cc3ccccc3[C@H](C(=O)O)C2)ccc1C#N 325636039 VLUDEWIVCAORLB-OAHLLOKOSA-N 321.336 2.086 30 50 DEEA C[C@]1(O)CCOC[C@H]1[C@@H]1CCCN1c1cccc(F)c1C#N 284524936 JGZVRQHKBDUMST-JQFCIGGWSA-N 304.365 2.454 30 50 DEEA N#Cc1ccc(-n2ccc(NC(=O)CCc3ccco3)n2)c(F)c1 363693120 XVEXYZZFRNJUHQ-UHFFFAOYSA-N 324.315 3.047 30 50 DEEA N#CC1CCN(C(=O)Nc2c[nH]nc2-c2nccs2)CC1 333713821 MRKAEXDPTPGCKQ-UHFFFAOYSA-N 302.363 2.301 30 50 DEEA CCOc1cccnc1N1CCN(c2ccc(C#N)cn2)CC1 952994530 QKOLYSCRMFMXAM-UHFFFAOYSA-N 309.373 2.074 30 50 DEEA COc1ccc([C@H]2NC(=O)N(c3cccc(C#N)c3)C2=O)cc1O 170091231 GGKPRINMOKZHQR-OAHLLOKOSA-N 323.308 2.070 30 50 DEEA C=CCN1CCC(NC(=O)NC[C@](C)(O)C2CCCCC2)CC1 188692451 DMDBGUKPOVWCGN-SFHVURJKSA-N 323.481 2.267 30 50 DEEA CCN1CCN(C[C@@H](C)CNc2ccc(F)cc2C#N)CC1 189447241 ZZHNPOWAGDUXKK-AWEZNQCLSA-N 304.413 2.383 30 50 DEEA CN(Cc1ccc(-n2cccn2)cc1)C(=O)c1cc(C#N)c[nH]1 1506399770 DXTMMDJTUSUCBS-UHFFFAOYSA-N 305.341 2.344 30 50 DEEA C=C(C)CNC[C@@]1(O)CCCN(Cc2cccc(C)c2)C1=O 12429425 DHIWGTYXAHNGBF-SFHVURJKSA-N 302.418 2.014 30 50 DEEA CC1(C)OB(c2ccc(N)c(OC(F)(F)F)c2)OC1(C)C 169794719 FCHSZRYGYSELEY-UHFFFAOYSA-N 303.089 2.467 30 50 DEEA C[C@@H](C#N)N(C1CC1)S(=O)(=O)c1ccc(C(F)(F)F)nc1 594727376 KAIALSNEGXTRJX-QMMMGPOBSA-N 319.308 2.166 30 50 DEEA Cc1c(CNC(=O)C#CC2(C)COC2)noc1-c1ccccc1 2325813036 FGYKTAAKLWYODU-UHFFFAOYSA-N 310.353 2.306 30 50 DEEA COC(=O)[C@H]1C(=O)/C(=C\Nc2ccccc2)C(=O)CC1(C)C 100671848 NEUPJYPNCIZVOQ-GAJOTYCWSA-N 301.342 2.340 30 50 DEEA C[C@@H]1CCO[C@H]1/C(O)=N/C[C@@H]1CCN(C)[C@H]1c1cccnc1 328617591 CWDBMHONGHIPJS-SYAUCNOPSA-N 303.406 2.456 30 50 DEEA CCN1CCN(C(O)=Nc2ccsc2)C[C@@H]1c1ncc[nH]1 328633052 SIMLLYBBVQOVGM-GFCCVEGCSA-N 305.407 2.396 30 50 DEEA N#Cc1ccncc1N1CCC[C@H](Cc2nnc3ccccn23)C1 372808431 YDPXYQDWARBAFY-CQSZACIVSA-N 318.384 2.455 30 50 DEEA C#CCN1CCC(N[C@H]2CCCN(Cc3cccs3)C2)CC1 820365093 QXLDKVXPOOAWCZ-KRWDZBQOSA-N 317.502 2.400 30 50 DEEA CC(=O)/C=C/[C@H]1[C@](C)(O)[C@@H](O)[C@H](O)[C@H]2C(C)(C)CCC[C@@]21C 72319971 GUVJPXABQYFWPD-JOSLJWRDSA-N 310.434 2.067 30 50 DEEA biogenic,in-vitro C=C[C@H](C)[C@H](NCCC(=O)Nc1cccc(F)c1)C(=O)OC 1615049940 BOXIBLGAAANNEN-NHYWBVRUSA-N 308.353 2.108 30 50 DEEA Cc1cccc(S(=O)(=O)N(CC#N)C2CCCC2)c1C#N 157819996 JKQHXSAAUBKBRF-UHFFFAOYSA-N 303.387 2.324 30 50 DEEA C=C[C@@H](OCc1ccc(OC)cc1)[C@]1(CO)COC(C)(C)O1 43763044 KONHYGJIRCESTI-WBVHZDCISA-N 308.374 2.280 30 50 DEEA N#Cc1cc2c(nc1NC[C@H]1CC[C@@H](c3nc[nH]n3)O1)CCCC2 1775961689 SKTUSCATNNNTLY-HIFRSBDPSA-N 324.388 2.282 30 50 DEEA C=C[C@@H](C)[C@H](NCCC(=O)Nc1cccc(F)c1)C(=O)OC 1615049938 BOXIBLGAAANNEN-ABAIWWIYSA-N 308.353 2.108 30 50 DEEA C[C@@H]1CN(C[C@H]2CCCN2c2cccc(C#N)n2)C[C@@H](C)O1 225332928 DHFAZFHWOHMOOW-IIAWOOMASA-N 300.406 2.031 30 50 DEEA COc1cccc([C@H]2CC(=O)NC3=C2C(=O)CCC3)c1OC 1430821 LCHGPWKQCUAHOG-LLVKDONJSA-N 301.342 2.314 30 50 DEEA C#CCCC1(CCC(=O)N2CC[C@@]3(C(=O)O)CCC[C@@H]23)N=N1 2325901257 ZUFHWLALFFMBFZ-DOMZBBRYSA-N 303.362 2.198 30 50 DEEA Cc1cc(=NC2CCN(Cc3cccnc3)CC2)[nH]c(C)c1C#N 2356165346 DIMWFWUQWTYCMM-UHFFFAOYSA-N 321.428 2.464 30 50 DEEA COCC1(N(C)C(=O)c2cccc(C#CC(C)(C)O)c2)CC1 1506406376 HKDWIUBMPIWWFS-UHFFFAOYSA-N 301.386 2.060 30 50 DEEA COCCOc1ccc(C/N=C(/O)c2ccnc(Cl)c2)nn1 328592120 CEWANVBETHMJLJ-UHFFFAOYSA-N 322.752 2.055 30 50 DEEA CN(C[C@@H]1CCn2ccnc2C1)C(=O)C1(C#N)CCCCC1 328620332 GXPCUXUVRZGJNH-CQSZACIVSA-N 300.406 2.378 30 50 DEEA N#Cc1cccnc1N1CCC[C@@H](Cc2nnc3ccccn23)C1 368757247 MDNPRABNRGRLEF-AWEZNQCLSA-N 318.384 2.455 30 50 DEEA C#Cc1cc(F)c(NC(=O)Nc2ccn(CCOC)n2)c(F)c1 156705487 FKIAWPMHFVDBQM-UHFFFAOYSA-N 320.299 2.433 30 50 DEEA C=C(Cl)CS(=O)(=O)NCc1cnn(-c2ccccc2)c1 170608400 ANULVTIQQLTKOW-UHFFFAOYSA-N 311.794 2.044 30 50 DEEA CCOC1CC(O/N=C/c2ccc(N3CCOCC3)cc2)C1 408525043 IPTOSLKEEHQJLW-QGOAFFKASA-N 304.390 2.441 30 50 DEEA CN(C)C1(C/N=C(/O)c2coc(C3CCOCC3)n2)CCC1 328740629 IMUCTOVTRGDJHP-UHFFFAOYSA-N 307.394 2.358 30 50 DEEA CCc1nc(/C(O)=N/[C@H]2CCO[C@@H]2c2cnn(C)c2C)co1 328615053 XPYCFCYDWJNNFB-SMDDNHRTSA-N 304.350 2.114 30 50 DEEA COc1ccc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc1 245380916 USFMJVZBSHMYGN-JWWGCTDOSA-N 322.364 2.082 30 50 DEEA C/N=C(/NCc1ccco1)NCc1nc2cc(C)ccc2n1C 183888963 PBJYPSVNBVYWHV-UHFFFAOYSA-N 311.389 2.340 30 50 DEEA Cc1ccc([C@@]2(C)CC(=O)N(C[C@H](C#N)CCC#N)C2=O)cc1 270448967 UDUYAVYBEDUFOI-KBXCAEBGSA-N 309.369 2.455 30 50 DEEA CN1C(=O)C[C@@H](NCc2ccc(F)c(C#N)c2)[C@@H]1c1cccnc1 583620160 JOKUYTSNUNRJJL-AEFFLSMTSA-N 324.359 2.154 30 50 DEEA N#Cc1c(NC(=O)c2cnn3cccnc23)sc2c1CCC2 1064351 GAANQNOYKVTPMI-UHFFFAOYSA-N 309.354 2.403 30 50 DEEA COc1ccc(-c2[nH]ncc2B2OC(C)(C)C(C)(C)O2)cc1 170004763 BPQRZFHMIVEQGT-UHFFFAOYSA-N 300.167 2.385 30 50 DEEA C#CCN(CC=C)C(=O)C1(Oc2ccc(C)cc2)CCNCC1 65429536 WHGKUTVXFJQQIY-UHFFFAOYSA-N 312.413 2.144 30 50 DEEA C=CCOc1cccc(-c2c(C#N)c(N)nc3c2CNCC3)c1 72167652 CQLVSIFXUFVTIF-UHFFFAOYSA-N 306.369 2.413 30 50 DEEA Cc1ccc(N2CC[C@H](Oc3ccc(C#N)cn3)C2)nc1C#N 366181876 FHNLNPCXASOYJG-AWEZNQCLSA-N 305.341 2.186 30 50 DEEA C#CCN(C)[S@](C)(=O)=NC(=O)c1cnc2ccccc2c1C 1875274815 GUWBOEHTAGTJPW-JOCHJYFZSA-N 315.398 2.261 30 50 DEEA COc1cc(CN2C[C@H](OC)C[C@@H]2c2ncc[nH]2)ccc1C#N 888077663 OFSFGEAEYJBAHA-HUUCEWRRSA-N 312.373 2.252 30 50 DEEA COC(=O)c1cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2[nH]1 206186221 QNTBGMIDJIRIRU-UHFFFAOYSA-N 301.151 2.254 30 50 DEEA Cc1ccc(S(=O)(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)cc1 94415 WIZQIGJXWBUJMH-XNTDXEJSSA-N 319.342 2.216 30 50 DEEA CN1CCN(c2nccnc2C#N)C[C@@H]1c1ccccc1Cl 377138015 CBHQUHHFZKYCTK-OAHLLOKOSA-N 313.792 2.495 30 50 DEEA COc1nccc(N2CCC(O)(c3ccc(C)cn3)CC2)c1C#N 67472680 WBEMHNZYEDHDPN-UHFFFAOYSA-N 324.384 2.153 30 50 DEEA N#Cc1ccc(C(=O)Nc2ccccc2CN2CCOCC2)cn1 115037478 WGMJZEAMVIFWFC-UHFFFAOYSA-N 322.368 2.038 30 50 DEEA CC(=O)c1cnc(N2CCN(c3ccccc3C#N)CC2)nc1C 1772703650 ZAZZWGHLCSOVOI-UHFFFAOYSA-N 321.384 2.186 30 50 DEEA Cc1cc(C)nc(N/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)n1 4718814 WJFAXXAGJKPALS-GIDUJCDVSA-N 315.289 2.176 30 50 DEEA CN1CCN(/C(O)=N/CCC2=CCCC2)C[C@H]1c1ncc[nH]1 328633993 SZXSGEWZHANDON-AWEZNQCLSA-N 303.410 2.113 30 50 DEEA CCOCC/C(O)=N/[C@H]1CCCC[C@H]1n1cc(C(C)(C)O)nn1 328606761 SWUYNSCSSODXIN-QWHCGFSZSA-N 324.425 2.372 30 50 DEEA Cn1ccnc1N1CCC(/N=C(/O)Cc2cncs2)CC1 328779393 UCJOPXUKYSSKQM-UHFFFAOYSA-N 305.407 2.045 30 50 DEEA Brc1cc(/C=N\n2cnnc2)cc2cccnc12 32667578 HUYSBPDRAFGGTR-FMQZQXMHSA-N 302.135 2.471 30 50 DEEA N#Cc1ccc(NC[C@@H]2CCN(C[C@H](O)c3ccccc3)C2)nc1 225218201 HQNVHOBNPJHOBD-WMZOPIPTSA-N 322.412 2.421 30 50 DEEA N#Cc1ccc(O[C@@H]2CCOC[C@H]2NC(=O)C2CC=CC2)cc1 220269941 PTQQQYQIPWERAM-IAGOWNOFSA-N 312.369 2.177 30 50 DEEA N#Cc1cnc(N2CC3(CCOCC3)CC[C@@H]2CO)c(Cl)c1 952878191 ZPGBHEQDOCQRHC-CYBMUJFWSA-N 321.808 2.365 30 50 DEEA C[C@H](CC(=O)NS(=O)(=O)CC1(C#N)CC1)c1ccccc1F 793204115 OVZHSIPFZGCTDV-LLVKDONJSA-N 324.377 2.069 30 50 DEEA C#CCCC1(CCNC(=O)[C@H]2CCCc3sc(=N)[nH]c32)N=N1 2325900821 KKOFPECJCMAOTD-JTQLQIEISA-N 317.418 2.057 30 50 DEEA COCCN(CC#Cc1ccccc1)c1ncnc2oc(C)nc12 55393704 RVWSQUJBMUXLAR-UHFFFAOYSA-N 322.368 2.431 30 50 DEEA C[C@H]1CCC[C@](C#N)(NC(=O)c2n[nH]c(=O)c3ccccc23)C1 116810517 UKSUQIBBMNHSOW-GTNSWQLSSA-N 310.357 2.125 30 50 DEEA Cc1c(Br)cc(C#N)c(=O)n1Cc1ccc(F)cn1 328594313 AGWDZDQLWYLSJV-UHFFFAOYSA-N 322.137 2.373 30 50 DEEA O/C(=N/C[C@@H]1CCCCN1C1CC1)c1cnc2nccnc2c1 329933811 BSPADNZNHLFOKE-AWEZNQCLSA-N 311.389 2.346 30 50 DEEA N#CC1(c2ccccn2)CCN(C(=O)[C@H](O)c2ccccc2)CC1 374307101 RTHBGHZDQMRMOA-QGZVFWFLSA-N 321.380 2.199 30 50 DEEA COc1ccc(CN2CCOC[C@@H]2c2cccn2C)cc1C#N 131613467 LNRDFGHFRNKAEJ-QGZVFWFLSA-N 311.385 2.479 30 50 DEEA CC(C)(C)O/C(O)=N/C1CCN(c2cc(C(=O)O)ccn2)CC1 328579468 JYAVXUYLVORZTP-UHFFFAOYSA-N 321.377 2.478 30 50 DEEA Cc1ccc(-c2ncc(C(=O)N3CCC[C@@H](C#N)C3)c(=O)[nH]2)cc1 91808839 IXTZBHAWBKZSJN-ZDUSSCGKSA-N 322.368 2.121 30 50 DEEA C=CCC1(NC(C)=O)C[C@@H]2CC[C@H](C1)N2C(=O)[C@]1(C)CCCO1 1875340076 KGLKRXYKTAEANP-HZSIZEEPSA-N 320.433 2.160 30 50 DEEA C/N=C(/NCCc1cn2cccc(C)c2n1)N1CCC[C@H](C)C1 86564081 GIXTXIIDDRECJY-AWEZNQCLSA-N 313.449 2.493 30 50 DEEA Cc1nc(N2CCC[C@@H](c3nncn3C)C2)c(Cl)cc1C#N 589684983 CDVNHVPTEVEQQG-LLVKDONJSA-N 316.796 2.428 30 50 DEEA N#Cc1ccccc1NC(=O)c1c(O)c2ccccc2[nH]c1=O 6493932 PNPUNQBQVXTIBW-UHFFFAOYSA-N 305.293 2.358 30 50 DEEA Nc1nc(N)c2c(n1)NC1=C(C(=O)CCC1)[C@@H]2c1ccccc1 10339095 BNMLUBPHHMAENX-LBPRGKRZSA-N 307.357 2.206 30 50 DEEA C#CC(=O)Nc1ccc2c(c1)/C(=C/c1nc(CC)[nH]c1C)C(=O)N2 72108869 ORKOHXAJFGRZCL-LCYFTJDESA-N 320.352 2.345 30 50 DEEA CC1(C)CN(c2nccc(C#N)n2)C[C@@](C)(C(F)(F)F)O1 450542459 HMVYHCOVTVGPFR-LBPRGKRZSA-N 300.284 2.284 30 50 DEEA Cn1nccc1[C@@H](CO)NC1CCC(C#N)(c2ccccc2)CC1 459716926 QJVFSCGWLVCKDU-TVRKMHQQSA-N 324.428 2.447 30 50 DEEA COc1ccc(CN2CCC[C@](C)(C#N)C2)cc1OCC(=O)O 534631022 FKHCPKSSOPJRFB-QGZVFWFLSA-N 318.373 2.284 30 50 DEEA N#Cc1cccc(C(=O)N[C@@H]2CCC(=O)N[C@H]2c2ccccc2)c1 1875326415 AQVBDAWPZFHGPT-AEFFLSMTSA-N 319.364 2.308 30 50 DEEA C=CC[C@H](CC)NC(=O)NCCC(=O)Nc1ccc(C)cn1 252497807 QQZAIHPXTBUACR-ZDUSSCGKSA-N 304.394 2.373 30 50 DEEA CCOC(=O)c1nn(CC2(C#N)CCC2)c2ccccc2c1=O 590725323 QKVOWDNRCLXJKD-UHFFFAOYSA-N 311.341 2.267 30 50 DEEA N#Cc1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 4674055 YGAGSWUHLUDMKG-UHFFFAOYSA-N 303.299 2.267 30 50 DEEA CO[C@@H]1CN([C@@H](C)C(=O)NC2(C#N)CCCCC2)CC[C@@H]1C 252039952 ZHXQHWRHHVLJIY-SOUVJXGZSA-N 307.438 2.074 30 50 DEEA Cc1noc([C@H](/N=C(/O)c2cscn2)C2CCOCC2)n1 328610568 IMXDVEGJAMVHDT-LLVKDONJSA-N 308.363 2.307 30 50 DEEA C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)c1[nH]nc2c1CN(C)CC2 71748659 DSJDHGQLKNESKW-CHWSQXEVSA-N 300.406 2.133 30 50 DEEA Cn1ccnc1[C@@H](NC(=O)c1ccc(C#N)cc1)C1CCOCC1 286790601 JUSJWFDQBAFPJR-INIZCTEOSA-N 324.384 2.189 30 50 DEEA N#Cc1ccc(C(=O)N2C[C@@H](O)C[C@H]2c2ccc(F)cc2)nc1 225539772 MXCVTLMNYCXQSC-HOCLYGCPSA-N 311.316 2.040 30 50 DEEA O=C1Nc2ccccc2N[C@@H]1[C@H]1OC(c2ccccc2)=CC1=O 1650399 VWSXFUINYBNAIR-SJORKVTESA-N 306.321 2.428 30 50 DEEA N#Cc1c(NC(=O)Cc2ccc(Cl)nc2)n[nH]c1C1CC1 2325731126 AHACJCOYPJIKRZ-UHFFFAOYSA-N 301.737 2.388 30 50 DEEA C=CCN1C[C@H](c2nc(-c3c(C)nn(CC)c3C)c[nH]2)CC1=O 20537778 ZHZIMFFRRKBROF-CYBMUJFWSA-N 313.405 2.412 30 50 DEEA C=C(C)CN(CC)C(=O)C(=O)Nc1cccc(-n2ccnc2)c1 154618601 FHCSJHQIYUEYQN-UHFFFAOYSA-N 312.373 2.235 30 50 DEEA C#CCCCC(=O)N1C[C@H]2CC[C@H]1CN2C(=O)OC(C)(C)C 496341356 KZNNAXIDUVXATA-UONOGXRCSA-N 306.406 2.400 30 50 DEEA CCO[C@@H]1C[C@@H](/N=C(\N)N2CCC(C)CC2)C12CCOCC2 184595380 XNHSMMAFTVDTRE-HUUCEWRRSA-N 309.454 2.007 30 50 DEEA N#Cc1nc(-c2ccc(Br)o2)oc1N1CC[C@@H](O)C1 606422373 SEUPNEAXTJECQU-SSDOTTSWSA-N 324.134 2.140 30 50 DEEA N#Cc1cccc(C(=O)NCCc2cnn(-c3ccccc3)n2)c1 1875316231 CJZQCJMFODGGSU-UHFFFAOYSA-N 317.352 2.111 30 50 DEEA N#Cc1ccc(CNC(=O)[C@@H]2CCN2Cc2ccccc2)cc1 240333526 FDZDEBVZXOQGNO-SFHVURJKSA-N 305.381 2.449 30 50 DEEA C#CCCC1(CCC(=O)NCCc2cn3ccc(C)nc3n2)N=N1 2325900169 NPTVGTXIJZSOPD-UHFFFAOYSA-N 324.388 2.052 30 50 DEEA N#Cc1ccccc1CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C12CC2 101478285 DOMONBMECHFZQX-FPCVCCKLSA-N 304.349 2.255 30 50 DEEA C#CCCC1(CCC(=O)N2CCC[C@@H](c3noc(C)n3)C2)N=N1 952879330 DDHTUNBLJVVERQ-CYBMUJFWSA-N 315.377 2.440 30 50 DEEA CCCCCCCCNC(=O)N1C[C@@H]2CCOC[C@]2(CO)C1 1857669460 GAXZXHDPIZWFLF-DOTOQJQBSA-N 312.454 2.387 30 50 DEEA N#CCCCN1C(=O)[C@@](O)(CC(=O)c2ccco2)c2ccccc21 2841479 HZBIEPXYVWEUHD-GOSISDBHSA-N 324.336 2.391 30 50 DEEA C=CCN(c1ccc(C(=O)NCCCC)cc1)S(C)(=O)=O 4867525 JRKFFQORRXGPHT-UHFFFAOYSA-N 310.419 2.169 30 50 DEEA CCCN1C(=O)COc2ccc(B3OC(C)(C)C(C)(C)O3)cc21 170006481 IUYUKYPGCWDJCD-UHFFFAOYSA-N 317.194 2.121 30 50 DEEA CC1(C)OB(c2ccc(OCC(F)(F)F)nc2)OC1(C)C 169969297 LNXACWWOZVRYCM-UHFFFAOYSA-N 303.089 2.322 30 50 DEEA in-vitro Cn1cc(C2=CCCN(C(=O)CNc3ccc(C#N)cc3)C2)cn1 585126504 AQXWOSMTIWETNV-UHFFFAOYSA-N 321.384 2.020 30 50 DEEA Cc1noc([C@H]2CN(Cc3ccc(F)c(C#N)c3)C[C@@H](C)O2)n1 599608026 OAHCTBFECFIYHE-MEBBXXQBSA-N 316.336 2.351 30 50 DEEA CN(Cc1ccc(N)nc1)C(=O)C1(c2cccc(C#N)c2)CC1 1615055857 DPHXXVYXXPOUCP-UHFFFAOYSA-N 306.369 2.226 30 50 DEEA Cc1noc([C@H](NC(O)=Nc2cccnc2)C2CCOCC2)n1 328633355 SNUBZYGHUQACNP-CYBMUJFWSA-N 317.349 2.076 30 50 DEEA C[C@H](C1CC1)N(Cc1cc(O)n2ncc(C#N)c2n1)CC1CC1 2325771775 PCROZOZSXORRGY-LLVKDONJSA-N 311.389 2.317 30 50 DEEA COc1nccc(N2CCC[C@]3(CCc4c[nH]nc43)C2)c1C#N 2356134465 OGHSYLQOHGCBCK-KRWDZBQOSA-N 309.373 2.169 30 50 DEEA C[C@H](Oc1cccc(Cl)c1)C(=O)O/N=C(\N)c1ccccn1 4978654 OVRUMFQJCWGQSH-JTQLQIEISA-N 319.748 2.366 30 50 DEEA N#Cc1c(N2CC[C@@](O)(c3ccc(F)cc3)C2)nc2ccccn12 361018955 QGFFLRKTVQNXPH-SFHVURJKSA-N 322.343 2.443 30 50 DEEA Cc1nn(CCO)c(C)c1-c1cc(C(C)(C)C)nc(N)c1C#N 71415731 JBHUUHZEAUXLAF-UHFFFAOYSA-N 313.405 2.306 30 50 DEEA N#Cc1ccnc(NS(=O)(=O)c2cccc3ncccc23)c1 170608330 FSLILDAWOFSPQA-UHFFFAOYSA-N 310.338 2.302 30 50 DEEA C=CCN(Cc1cccc([N+](=O)[O-])c1)C(=O)[C@@H]1CC[C@@H](N)C1 153844779 XGZUBSKOEVLUJQ-ZIAGYGMSSA-N 303.362 2.237 30 50 DEEA Cc1ccc(C#N)cc1S(=O)(=O)Nc1cccnc1N(C)C 120984767 MILMNGIQSSTMDB-UHFFFAOYSA-N 316.386 2.129 30 50 DEEA C#CCCC1(CCNC(=O)[C@]2(C)Cc3ccccc3NC2=O)N=N1 2325891458 HYHIIIFMVVZTAW-KRWDZBQOSA-N 324.384 2.269 30 50 DEEA C#CCCC1(CCNC(=O)[C@H](Cc2cnc[nH]2)n2cccc2)N=N1 2325901104 UHFDCHOOYISXHQ-HNNXBMFYSA-N 324.388 2.077 30 50 DEEA COc1cccc(/C=N/Nc2ccc(S(=O)(=O)O)cc2)c1 4955516 FSINITVGBUFTCH-XNTDXEJSSA-N 306.343 2.388 30 50 DEEA N#Cc1cccc(N2CC[C@@H](c3ccc4c(c3)OCO4)[C@H](O)C2)n1 65395681 HPRVJQDRBJSXID-LSDHHAIUSA-N 323.352 2.037 30 50 DEEA C=CC(=O)N1CCC(/N=C(/O)Nc2ccccc2OC)CC1 328591894 OCKIMZKVRQDSLJ-UHFFFAOYSA-N 303.362 2.198 30 50 DEEA O=C(NC1(c2nc(-c3cccs3)no2)CCCCC1)[C@@H]1CO1 1875372857 NWJBFIHPSXDWHZ-JTQLQIEISA-N 319.386 2.473 30 50 DEEA N#Cc1ccc(CN2CCCC[C@@H]2CN2CCOCC2)c(F)c1 109820316 KAUPWAHZNKPHHG-QGZVFWFLSA-N 317.408 2.384 30 50 DEEA C[C@@H](NC(=O)CNc1ccc(C#N)cc1)c1cc2n(n1)CCCC2 585126711 GQBPUKJXNSLUBM-CYBMUJFWSA-N 323.400 2.380 30 50 DEEA C=CCO[C@@H]1CCN(c2ccc3ncc(Br)n3n2)C1 1124137034 RNCZHGIFBQVEKX-SNVBAGLBSA-N 323.194 2.273 30 50 DEEA C#CCCC1(CCC(=O)N2C[C@@H]3C[C@H]4C[C@H]3[C@H]2[C@@H]4OC)N=N1 2325886039 BHPSBGJYQGSQCR-PLPKTUSISA-N 301.390 2.224 30 50 DEEA Cn1cc(/C(O)=N/C[C@H]2CCO[C@@H]2c2ccccc2)ccc1=O 328614966 XISYIDYEOZSQBI-RHSMWYFYSA-N 312.369 2.468 30 50 DEEA C#CCCC1(CCC(=O)N2CC3(CCC3)[C@](F)(C(=O)O)C2)N=N1 952876394 PFFOTHNTTNXVMG-MRXNPFEDSA-N 321.352 2.148 30 50 DEEA COCCN(C)c1ccc(/C=C/C(=O)c2conc2C)cn1 888099271 DYKXNAKCNNLQSV-GQCTYLIASA-N 301.346 2.357 30 50 DEEA N#C[C@]1(c2ccccn2)CCCN(C(=O)[C@@H](O)c2ccccc2)C1 585113398 ZGURXWUGJXQEBE-PKOBYXMFSA-N 321.380 2.199 30 50 DEEA CCCCCCCCNC(=O)N1C[C@H]2CNC[C@]2(CN(C)C)C1 1772705266 GKMLJFQSYMLMDN-AEFFLSMTSA-N 324.513 2.140 30 50 DEEA O=C(CCC1CCN(C(=O)C#Cc2ccccc2)CC1)NC1CC1 15067074 KNDJXIBFTODBOJ-UHFFFAOYSA-N 324.424 2.336 30 50 DEEA C=C1CCN(C(=O)c2cc(C)ccc2NS(C)(=O)=O)CC1 408075149 UBUCYCWIOOYIFQ-UHFFFAOYSA-N 308.403 2.159 30 50 DEEA COc1cccc([C@@H]2CC(=O)N(N(C)C)C3=C2C(=O)CCC3)c1 1429622 JMAWUWRWUJAFIU-AWEZNQCLSA-N 314.385 2.495 30 50 DEEA C#CCCC1(CCNC(=O)C[C@H]2Cc3ccccc3NC2=O)N=N1 2325891697 WFHMIOPNZWBCJO-CQSZACIVSA-N 324.384 2.269 30 50 DEEA C=CCC[C@@H](CN1CCCN(C)CC1)Oc1ccc(C#N)nc1 106966107 YZWCXPDTRIADQD-SFHVURJKSA-N 314.433 2.304 30 50 DEEA Cc1nc(C(=O)N2CC[C@H](O)c3ccccc3C2)ccc1C#N 374682858 MTWAAEQPGJJQHO-KRWDZBQOSA-N 307.353 2.341 30 50 DEEA C[C@H]1[C@@]2(C)OC(=N)[C@@]1(C#N)C(C#N)(C#N)[C@H](c1cccnc1)O2 229967768 RJKUKHAGEISJEX-JPYFCXBMSA-N 307.313 2.056 30 50 DEEA COc1ccccc1O[C@H]1CCCN(c2nccc(C#N)n2)C1 295681908 MHGLVFJJOKGFQM-AWEZNQCLSA-N 310.357 2.405 30 50 DEEA C#CCCC1(CCC(=O)N2CCC[C@@H](CC(=O)O)CC2)N=N1 952876387 OTODAZBARFFVCJ-CYBMUJFWSA-N 305.378 2.446 30 50 DEEA CCc1nc(N2CCOCC2)c(C#N)c2c1COC(C)(C)C2 19313097 SFEYIZJMDOXKBU-UHFFFAOYSA-N 301.390 2.204 30 50 DEEA C#CCCC1(CCNC(=O)c2c(C)nc3sc(C)nn23)N=N1 2325891358 BDUXWAUTVQMIFO-UHFFFAOYSA-N 316.390 2.103 30 50 DEEA CCc1cc(N2CCC[C@H](/N=C(/O)c3ocnc3C)C2)ncn1 329947864 HHALGFPOOGZYRK-ZDUSSCGKSA-N 315.377 2.309 30 50 DEEA COc1cccc(CN2CCC[C@@H](C#N)C2)c1OCCN(C)C 215586663 HLSAJGNFAVSBAV-HNNXBMFYSA-N 317.433 2.371 30 50 DEEA C=CCc1cc(CN2CC[C@H](CO)[C@@H](O)C2)ccc1OC(C)C 820505588 FGYDFZWJRMSUNP-MSOLQXFVSA-N 319.445 2.377 30 50 DEEA COc1cccc(C(=O)Nc2c(C#N)cnn2-c2ccccn2)c1 170525882 GZAZRVMDTOQCCG-UHFFFAOYSA-N 319.324 2.400 30 50 DEEA C[C@H]1CN(CCOCCOc2ccc(C#N)cc2)C[C@H](C)O1 20639675 AEAPCTLHARUWHE-GJZGRUSLSA-N 304.390 2.063 30 50 DEEA COc1ccccc1/C=N/N=C/c1cn(O)c2ccccc2[n+]1=O 367892120 NEEZIEZPXDPPIE-XOBNHNQQSA-N 323.332 2.255 30 50 DEEA COCCn1ccnc1[C@@H]1N(C(=O)C2(C#N)CCC2)CC1(C)C 952890619 FJFGXNGXXMWMSS-ZDUSSCGKSA-N 316.405 2.133 30 50 DEEA COc1ccc(Cn2cc(B3OC(C)(C)C(C)(C)O3)cn2)cc1 169981930 RUSNSMNLZWNVHT-UHFFFAOYSA-N 314.194 2.239 30 50 DEEA in-vitro CC(C)[C@H](NC(=O)Cc1ccc(OCC#N)cc1)c1ncon1 170617806 HIDBFAZJHZXFQA-HNNXBMFYSA-N 314.345 2.028 30 50 DEEA COc1ccc(S(=O)(=O)N/N=C/c2ccccc2F)cc1 298910 QIWGPSOGHBGJTG-MHWRWJLKSA-N 308.334 2.147 30 50 DEEA NC1=C(c2ccccc2)C(=O)CN1c1ccc2c(c1)OCCO2 4857797 MKTDFDZBBKSTIH-UHFFFAOYSA-N 308.337 2.174 30 50 DEEA C[C@@H]1CN(c2ncccc2C#N)CCN1C[C@@H](O)c1ccccc1 229336514 WEMQJGAIDRVGOJ-CRAIPNDOSA-N 322.412 2.197 30 50 DEEA Cc1nccn1CC1(CNC(=O)Nc2ccc(C#N)nc2)CC1 299759070 NBSHFOGLEHZNRU-UHFFFAOYSA-N 310.361 2.060 30 50 DEEA CC1CCN(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)CC1 309645422 YHNZCXBZGYBPEU-UHFFFAOYSA-N 303.215 2.012 30 50 DEEA CN(C[C@H]1CCn2ccnc2C1)C(O)=Nc1ccc(F)cn1 328640086 XDDCLBUQHRFQTM-NSHDSACASA-N 303.341 2.157 30 50 DEEA O/C(Cc1ccon1)=N/CC1(N2CCCCC2)CCOCC1 329830510 KEGVMZCVAICPHN-UHFFFAOYSA-N 307.394 2.209 30 50 DEEA CC(C)n1cc(CN[C@@H]2CCCN(c3ccccc3C#N)C2)nn1 377339853 OOJXOQKCWCQZHL-MRXNPFEDSA-N 324.432 2.489 30 50 DEEA CN(C(=S)N[C@]1(C)CC[S@@+](=O)(O)C1)C1CCCCC1 334158390 LMCMAFIBKCIPER-CYBMUJFWSA-P 305.489 2.260 30 50 DEEA CC(C)c1ccc(C#N)c(NCCN2CCCC[C@H]2CO)n1 952971290 NGNBOAGEJFRYIY-HNNXBMFYSA-N 302.422 2.335 30 50 DEEA N#Cc1ccccc1CONC(=N)[C@H]1CC(Br)=NO1 1616036701 SRYJLULOADJTMS-SNVBAGLBSA-N 323.150 2.054 30 50 DEEA N/C(=N\OC(=O)Cc1cccs1)c1cccc([N+](=O)[O-])c1 13153840 VEVNBVSNLIZRGS-UHFFFAOYSA-N 305.315 2.063 30 50 DEEA CC(O)=Nc1ccn([C@@H]2CCN(C(=O)C3=C(C)OCCC3)C2)n1 328613132 QVDRNZAXPRBJLM-CYBMUJFWSA-N 318.377 2.349 30 50 DEEA C=CCNS(=O)(=O)c1cc(Br)c(C)cc1OC 16624770 MZOCOFZEXOGEJF-UHFFFAOYSA-N 320.208 2.230 30 50 DEEA C#CCCC1(CCC(=O)N2CCNC(=O)[C@H]2c2ccccc2)N=N1 952881158 LBAQYDXLJTUHNU-MRXNPFEDSA-N 324.384 2.042 30 50 DEEA C[C@@H]1CN(C[C@@H]2CCCN2c2cccc(C#N)n2)C[C@@H](C)O1 160503460 DHFAZFHWOHMOOW-FMKPAKJESA-N 300.406 2.031 30 50 DEEA CC(=O)C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1ccccc1 381113 JYLLIPVKTXKOIT-DZGCQCFKSA-N 301.342 2.150 30 50 DEEA CN1CCN(Cc2ccccc2Oc2ncccc2C#N)CC1 67850565 VCEVLQCHCRWADD-UHFFFAOYSA-N 308.385 2.493 30 50 DEEA CCc1nc2n(n1)C[C@H](/N=C(/O)c1ncoc1C1CC1)CC2 328801762 AKTKFQAYZRZVDX-SNVBAGLBSA-N 301.350 2.026 30 50 DEEA Cc1nc(C(=O)N2CC[C@@H](O)c3ccccc3C2)ccc1C#N 374682859 MTWAAEQPGJJQHO-QGZVFWFLSA-N 307.353 2.341 30 50 DEEA N#Cc1cnn(-c2ccc(NC(=O)[C@H]3CC[C@H](N)CC3)cc2)c1 1875292601 NPCPOBXCHVLTHQ-HDJSIYSDSA-N 309.373 2.200 30 50 DEEA CC[C@H](CC#N)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCC1 408521839 PNPFWEHTXMZJQU-OLZOCXBDSA-N 309.410 2.488 30 50 DEEA N#Cc1ccc(S(=O)(=O)Nc2cccc3cccnc23)cn1 195440250 JNBMYUAIUCOPBZ-UHFFFAOYSA-N 310.338 2.302 30 50 DEEA C#CCCC1(CCNC(=O)C[C@@H]2COc3cc(O)ccc32)N=N1 2325900618 CBLNCLLHRAUBCD-GFCCVEGCSA-N 313.357 2.340 30 50 DEEA C#CCCC1(CCC(=O)Nc2ncc(CC(=O)O)s2)N=N1 2325901246 ZIIHJRHUFKWGPR-UHFFFAOYSA-N 306.347 2.064 30 50 DEEA Cc1cc(Cl)ccc1OCC(=O)O/N=C(\N)c1cccnc1 4192139 CHXPGHRKXXTMSW-UHFFFAOYSA-N 319.748 2.286 30 50 DEEA CCc1cc(N2CCC[C@@H](Nc3ccc(C#N)nc3)C2)ncn1 267399737 PECXILKAGCQWLL-MRXNPFEDSA-N 308.389 2.387 30 50 DEEA N#Cc1ccc([C@@H]2CN(C(=O)NCc3cccnc3)CCO2)cc1 891428315 ZUVGUXLPTXNSLX-KRWDZBQOSA-N 322.368 2.236 30 50 DEEA CC(C)OC[C@@H]1CN(C(=O)c2cc(C#N)ccc2Cl)CCO1 367676565 XHCFANQTIHEQQB-ZDUSSCGKSA-N 322.792 2.478 30 50 DEEA CCn1cc([C@H]2OCC[C@@H]2N/C(O)=N/Cc2ccsc2)cn1 328635446 UTNKAVHSXQJXSG-UONOGXRCSA-N 320.418 2.498 30 50 DEEA CC#CC(=O)NC[C@H]1[C@@H](C2CC2)CCN1C(=O)OC(C)(C)C 1875370893 HTODIXSGQRNIBV-KGLIPLIRSA-N 306.406 2.162 30 50 DEEA CCN1[C@@H](C)CN(C(=O)[C@H](C#N)Cc2ccc(C#N)cc2)C[C@H]1C 585126955 MCMODFHYPACJDM-DAYGRLMNSA-N 324.428 2.182 30 50 DEEA O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO 3818726 NCNRHFGMJRPRSK-MDZDMXLPSA-N 318.354 2.006 30 50 DEEA fda CCOc1cc(Cl)ccc1CNC(=O)N1CCO[C@@H](C#N)C1 152151298 QGFAYOYPHHHELN-ZDUSSCGKSA-N 323.780 2.173 30 50 DEEA CC#CC(=O)NC[C@@H]1CN(C(=O)OC(C)(C)C)CCC1(F)F 924540477 WIFXTGSEWRBPBD-LLVKDONJSA-N 316.348 2.018 30 50 DEEA COc1cc(C#N)c(NC(=O)CN2CCC[C@H](C)C2)cc1OC 1422832 DXNWMWRJJVJDFS-LBPRGKRZSA-N 317.389 2.246 30 50 DEEA C=CCn1c2ccccc2c2nnc(SCC(=O)O)nc21 2782794 GRZMXSYAWFMTRL-UHFFFAOYSA-N 300.343 2.342 30 50 DEEA C=C(C)[C@@H]1CC=C(CN2CCC(NS(C)(=O)=O)CC2)CC1 65454774 TYINLNAPSXTSJK-OAHLLOKOSA-N 312.479 2.303 30 50 DEEA CC(C)n1nccc1[C@H]1OCC[C@@H]1NCc1cc(C#N)n(C)c1 284658788 GVMDPVWQRHRTFO-RDJZCZTQSA-N 313.405 2.294 30 50 DEEA CCN1CCCC[C@H]1CNCc1ccc(C#CCCO)cc1 952981751 KFZSQCHHCLVARH-IBGZPJMESA-N 300.446 2.385 30 50 DEEA C=CCNc1ccc(C(=O)NCC[C@@H]2CCCCN2C)cn1 15070348 CRIAKINDFOGEBF-HNNXBMFYSA-N 302.422 2.284 30 50 DEEA C[C@H](C#N)N(C1CC1)S(=O)(=O)c1ccc(C(F)(F)F)nc1 594727375 KAIALSNEGXTRJX-MRVPVSSYSA-N 319.308 2.166 30 50 DEEA C#CCCC1(CCNC(=O)[C@@H](N)c2ccc(F)cc2F)N=N1 2325900945 ONBPKHXABLRDNJ-ZDUSSCGKSA-N 306.316 2.046 30 50 DEEA N#Cc1ccc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C23CC3)cc1 105209710 XPQVEXHNVYPCAX-OTILYWPSSA-N 317.348 2.089 30 50 DEEA COc1cc(B2OC(C)(C)C(C)(C)O2)ccc1C(=O)NC(C)C 170004470 MSDCRGLPDHCAAZ-UHFFFAOYSA-N 319.210 2.133 30 50 DEEA Cc1ccn(C)c1C(=O)N1CCO[C@H](c2cccc(C#N)c2)C1 372631913 LDVLOXHJGZVIJJ-INIZCTEOSA-N 309.369 2.419 30 50 DEEA N#CCN(C(=O)c1cnc(O)c(Br)c1)C1CCCC1 266162737 KTHDPTCNASYSNP-UHFFFAOYSA-N 324.178 2.458 30 50 DEEA C[C@@H](NC(=O)NCC#CCO)c1cc(Cl)ccc1Cl 864095347 GFSZHIGDSIPRLB-SECBINFHSA-N 301.173 2.349 30 50 DEEA COC(=O)c1cccc2[nH]c(B3OC(C)(C)C(C)(C)O3)cc12 169746416 DBUOXHIKCAIAHS-UHFFFAOYSA-N 301.151 2.254 30 50 DEEA in-vitro N#Cc1cnc(N2Cc3ccccc3C[C@H]2C(N)=O)c(Cl)c1 371672606 XTJXSSFMHPQNQZ-AWEZNQCLSA-N 312.760 2.023 30 50 DEEA N#Cc1ccccc1NS(=O)(=O)c1ccccc1[N+](=O)[O-] 186241 XFOZQCJMXFATOH-UHFFFAOYSA-N 303.299 2.267 30 50 DEEA C=CCNC(=O)C12CC3CC(C1)CC(C(=O)NCC=C)(C3)C2 2857065 VDKSAGKJKZHQHI-UHFFFAOYSA-N 302.418 2.177 30 50 DEEA Cn1cncc1Cc1noc(CC/C(O)=N/C2CCCC2)n1 329630767 VOIHQWHDPPKROE-UHFFFAOYSA-N 303.366 2.226 30 50 DEEA CCc1cc(N2CCC[C@@H](/N=C(/O)c3ocnc3C)C2)ncn1 329947863 HHALGFPOOGZYRK-CYBMUJFWSA-N 315.377 2.309 30 50 DEEA CN1CC[C@@H]2CN(C(=O)CC3=C(c4ccccc4)CCC3=O)C[C@@H]21 213342429 JLXIMKZOMNVWSL-QAPCUYQASA-N 324.424 2.356 30 50 DEEA COC(=O)c1ccc(OC(=O)CCCCCCC(=O)NO)cc1 142511871 XDZAHHULFQIBFE-UHFFFAOYSA-N 323.345 2.225 30 50 DEEA in-man Cc1[nH]nc2c(C(=O)OCCNc3ncccc3C#N)cccc12 2325854015 KXXLRVQLQLUFFF-UHFFFAOYSA-N 321.340 2.407 30 50 DEEA CCc1nnc(N2C[C@H](COC)OC(C)(C)C2)c(C#N)c1CC 285085144 PWRMZCMBAGYOPV-GFCCVEGCSA-N 318.421 2.103 30 50 DEEA C#CCCC1(CCNC(=O)c2ccccc2NC(=O)CC#N)N=N1 1875382251 WCMACKQNFQATLY-UHFFFAOYSA-N 323.356 2.234 30 50 DEEA C=C(Cl)C[C@H](NS(=O)(=O)c1cc(C)c(C)s1)C(=O)O 863419848 FEUZKXCJBFASEV-VIFPVBQESA-N 323.823 2.239 30 50 DEEA COCCOCC(=O)N(CC#Cc1ccccc1)C1CCCC1 55225383 BFCFOGLKGXTWAS-UHFFFAOYSA-N 315.413 2.472 30 50 DEEA N#Cc1ccc(OC[C@H](O)Cn2ccc(-c3ccccn3)n2)cc1 328586844 VEPJFBBRBWMSKB-OAHLLOKOSA-N 320.352 2.257 30 50 DEEA COCc1nccc([C@H]2CCCN(c3ccncc3C#N)C2)n1 375402713 KRTYVWGREVNINB-ZDUSSCGKSA-N 309.373 2.274 30 50 DEEA COc1ccc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc1 239229104 USFMJVZBSHMYGN-NQLMQOPMSA-N 322.364 2.082 30 50 DEEA CN(Cc1ccccc1)C(=O)N1CCC[C@@H](C#CC(=O)O)C1 585136575 LHTYWQKQRLVRRW-HNNXBMFYSA-N 300.358 2.038 30 50 DEEA C=CCCCS(=O)(=O)NC(=O)C[C@@H]1CCC2(CCC2)CO1 1875285519 PPDTWVUSUSTNOO-ZDUSSCGKSA-N 315.435 2.138 30 50 DEEA Cc1nc(SCc2nc(=N)c(C#N)c[nH]2)c2ccccc2n1 1875344929 PEUKIUPBLMFMJY-UHFFFAOYSA-N 308.370 2.305 30 50 DEEA CC[C@@]1(C)COCCN1S(=O)(=O)c1cc(C#N)ccc1C 408084711 SOVFWNBWYGUYTO-HNNXBMFYSA-N 308.403 2.056 30 50 DEEA CC(C)(O)C#Cc1ccc(C(=O)NCCSC(F)(F)F)o1 1506401910 GWGYQUKDUTVBQH-UHFFFAOYSA-N 321.320 2.385 30 50 DEEA COc1ccc(N2CC(=O)C(c3nc(C)c(C)s3)=C2N)cc1 13690329 WSHVFWUCGCQBHJ-UHFFFAOYSA-N 315.398 2.485 30 50 DEEA C=C(C)[C@@H]1CC=C(CN2CCC(=O)N(CCOC)CC2)CC1 14983009 IOEBATANFHMBQM-QGZVFWFLSA-N 306.450 2.470 30 50 DEEA CCOc1ccc(S(=O)(=O)NC(=O)CCCCC#N)c(C)c1 847694806 NMHQVZHYDCAFJF-UHFFFAOYSA-N 324.402 2.283 30 50 DEEA C=C(Cl)CNC(=O)c1cc(Br)cc2nn[nH]c12 2325700742 HLBXZWMGQDRDLN-UHFFFAOYSA-N 315.558 2.203 30 50 DEEA CCN1CCN(C(O)=Nc2cccc(C)n2)C[C@H]1c1ncc[nH]1 328621516 HTVMCVFXGHLVNP-ZDUSSCGKSA-N 314.393 2.037 30 50 DEEA CCC[C@@H]1C[C@@H]1N/C(=N/C)N1CCC(OC[C@H]2CCCO2)CC1 240934448 JCCZRAOSJNQZLW-OIISXLGYSA-N 323.481 2.410 30 50 DEEA C=CCn1ncc(CN2CCC[C@@H](c3cc(O)ncn3)C2)c1C 820505274 LCOPYESHRKBDGO-CQSZACIVSA-N 313.405 2.253 30 50 DEEA COC(=O)[C@H]1CCc2cc(B3OC(C)(C)C(C)(C)O3)ccc21 205641272 WKGLJBBHFZVGDF-AWEZNQCLSA-N 302.179 2.189 30 50 DEEA C#CCCC1(CCC(=O)N[C@](C)(C(=O)O)c2ccccc2)N=N1 1616030995 IJDROMIDKHIBAY-INIZCTEOSA-N 313.357 2.458 30 50 DEEA CN1C(=O)N[C@H](c2ccccc2[N+](=O)[O-])C2=C1CCCC2=O 67234 RMXWBTFGOFPWHN-CQSZACIVSA-N 301.302 2.298 30 50 DEEA COc1ccc(/C(N)=N/OC(=O)c2ccc([N+](=O)[O-])cc2)cc1 4725385 NBTUZIQZYICCJQ-UHFFFAOYSA-N 315.285 2.081 30 50 DEEA N#Cc1c[nH]c(C(=O)N2CCC[C@H](C(=O)c3ccccn3)C2)c1 426538257 BPGOXGFTKIJAMY-ZDUSSCGKSA-N 308.341 2.016 30 50 DEEA C=CCCn1cnc(Cl)c(I)c1=O 166341049 QCZYGAVTRAWTHN-UHFFFAOYSA-N 310.522 2.077 30 50 DEEA C#CCCC1(CCC(=O)N2CCC[C@H](c3noc(C)n3)C2)N=N1 952879332 DDHTUNBLJVVERQ-ZDUSSCGKSA-N 315.377 2.440 30 50 DEEA N#Cc1ccc(Br)nc1N1CC[C@H](N2CCCC2)C1 1339560419 APKQKNUZWDTGEP-LBPRGKRZSA-N 321.222 2.390 30 50 DEEA Cc1cc(=O)[nH]c(SCC(=O)Nc2ccc(F)cc2)c1C#N 13571273 IPEVZAIYECPRLL-UHFFFAOYSA-N 317.345 2.425 30 50 DEEA Cn1cc(C#N)cc1C(=O)N1CCO[C@@]2(CCc3ccccc32)C1 158231313 YDGSFOGUMYQJNL-IBGZPJMESA-N 321.380 2.211 30 50 DEEA CSC[C@H](NC(=O)c1nc(O)c(C#N)cc1C)C(C)(C)C 2325784617 ZSKXZSXMIZYMIQ-NSHDSACASA-N 307.419 2.475 30 50 DEEA COc1ccc(/C(N)=N/OC(=O)c2ccc(C)cc2)cc1OC 4977858 FULNMGPFYZPZCD-UHFFFAOYSA-N 314.341 2.490 30 50 DEEA C#CCOc1c(Cl)cc(/C=C2/NC(=O)NC2=O)cc1Cl 12342711 WTLXWJLEQFYNGM-UXBLZVDNSA-N 311.124 2.186 30 50 DEEA O/C(=N/CCc1nnc2n1CCCC2)c1ncoc1C1CC1 328948781 BXFPVIZVHZKESL-UHFFFAOYSA-N 301.350 2.027 30 50 DEEA CC(C)CO[C@@H]1CCN(/C(O)=N/Cc2ncnn2C(C)(C)C)C1 330389396 NTPIXAXGVUEXBC-CYBMUJFWSA-N 323.441 2.194 30 50 DEEA N#Cc1ccc(CNC(=O)c2ccc3c(N)ncnc3c2)cc1F 1142237664 FROGIAKIILJLHS-UHFFFAOYSA-N 321.315 2.153 30 50 DEEA O=C(NC1(c2nc(-c3cccs3)no2)CCCCC1)[C@H]1CO1 1875372858 NWJBFIHPSXDWHZ-SNVBAGLBSA-N 319.386 2.473 30 50 DEEA COc1ccc(/C=N/n2c(C)n[nH]c2=S)cc1COC(C)=O 2792568 VPQSEXMDIQJAJZ-VIZOYTHASA-N 320.374 2.203 30 50 DEEA Cc1cc(C#N)nc(N[C@H]2CCO[C@@H]2c2ccnn2C(C)C)n1 284519081 JXGQLTRSUMAJFC-ZFWWWQNUSA-N 312.377 2.376 30 50 DEEA COCc1ccc(NC(=O)N[C@@]23C[C@@H]2COC3(C)C)cc1C#N 888100493 STAWNVXPOKYBTJ-DYVFJYSZSA-N 315.373 2.394 30 50 DEEA COc1cccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)c1 436882 MQXQVMVJXZCJAX-LFIBNONCSA-N 304.371 2.316 30 50 DEEA C=C(C)C[C@H](C)C(=O)N1CCN(CCc2ccncc2)CC1 585128397 ADZFIBDRHCIEKD-INIZCTEOSA-N 301.434 2.371 30 50 DEEA C=CCn1cc(CN[C@@H](C(=O)N(C)C)c2ccccc2)c(C)n1 55088261 BXVXYYZUINPGBB-QGZVFWFLSA-N 312.417 2.297 30 50 DEEA CN(CC1CC1)C[C@@H]1CN(Cc2cc(C#N)cs2)CCO1 328628693 HNHUEIRBFNRWRK-OAHLLOKOSA-N 305.447 2.162 30 50 DEEA C#C[C@H](NC(=O)N1CCN(C(C)=O)C2(CCCCC2)C1)C(C)C 253430774 LOHMSGPVJQOVBT-INIZCTEOSA-N 319.449 2.221 30 50 DEEA CCOC(=O)NC(=O)[C@H](C#N)/C=N/OCc1ccc(Cl)cc1 4039625 INAGMFWYXNBLDA-SXGUVYOMSA-N 323.736 2.255 30 50 DEEA N#Cc1ccc(-c2ccncc2)[nH]c1=NC[C@@H]1CCCC[C@H]1O 1875266124 JNMICMRVYSPVLY-DOTOQJQBSA-N 308.385 2.400 30 50 DEEA C#CC(C)(C)N(C)S(=O)(=O)c1cnc(-c2ccccc2)nc1 195472623 HXDDJEBYVYBPAW-UHFFFAOYSA-N 315.398 2.176 30 50 DEEA C=C(C)COc1ccccc1C(=O)N1C[C@H](O)[C@@H](OC(C)C)C1 55392772 UUQJCCNCKYLOPF-RDJZCZTQSA-N 319.401 2.252 30 50 DEEA C[C@@H](c1ccncc1)N1CCC(Nc2nccnc2C#N)CC1 119259421 QOQSMIVHJKTUIZ-ZDUSSCGKSA-N 308.389 2.381 30 50 DEEA C=C/C(O)=N/CCc1ccc(S(=O)(=O)N(CC)CC)s1 328596874 BAYAOLFWNUMVOA-UHFFFAOYSA-N 316.448 2.464 30 50 DEEA CO[C@H](C)CCC(=O)N1CC[C@@H](n2ccc(N=C(C)O)n2)C1 328612742 PQBAAGONFWHJCP-DGCLKSJQSA-N 308.382 2.080 30 50 DEEA C=C(C)[C@@H]1CC=C(CNC(=O)C[C@H]2C=CS(=O)(=O)C2)CC1 1875310487 RHWAMADLMKLWPU-HUUCEWRRSA-N 309.431 2.354 30 50 DEEA N#Cc1cc(N2CCN(c3ccc(O)cc3)CC2)nc(C2CC2)n1 601099183 XFCFIHPLWFOOII-UHFFFAOYSA-N 321.384 2.258 30 50 DEEA CC(C)(C)C(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cn1 169999478 VEJSJRSRWKQFCJ-UHFFFAOYSA-N 304.199 2.365 30 50 DEEA Cc1nc(N2CCC[C@@H]2c2ccc(N(C)C)nn2)ccc1C#N 591611694 BQZOSRQZQKYTMH-OAHLLOKOSA-N 308.389 2.459 30 50 DEEA CC(=O)C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1ccccc1F 237283 DWKLFZQIVRMCLB-NHYWBVRUSA-N 319.332 2.289 30 50 DEEA C=CCNC(=O)CCN(C)Cc1cnn(-c2ccc(F)cc2)c1 240128297 IPLFCQNRVBQZHZ-UHFFFAOYSA-N 316.380 2.136 30 50 DEEA C[C@@H]1CCCN1S(=O)(=O)N(CCC#N)c1ccc(F)cc1 185243592 XDYVQVSAEFMHFO-GFCCVEGCSA-N 311.382 2.275 30 50 DEEA Cn1cc(C[N@@]2C[C@H]2COc2cccc(Cl)c2C#N)cn1 1875378653 IVHNXISOLKHNBQ-YUNKPMOVSA-N 302.765 2.208 30 50 DEEA CO[C@H]1CCN(C(=O)N=c2[nH]c(C)c(C#N)s2)[C@H](C2CC2)C1 2325810484 NCLUDJRAHXFWGP-RYUDHWBXSA-N 320.418 2.166 30 50 DEEA CN(CC1CC1)C[C@H]1CN(Cc2cc(C#N)cs2)CCO1 328628692 HNHUEIRBFNRWRK-HNNXBMFYSA-N 305.447 2.162 30 50 DEEA N#Cc1ccc(N2CCC[C@H]3C(=O)NC[C@H]32)cc1C(F)(F)F 299752672 UYPRVIPQUWLYLV-DGCLKSJQSA-N 309.291 2.292 30 50 DEEA C=CCN1C[C@@H](C(=O)N(C)Cc2ccc3ccccc3n2)CC1=O 820474720 ALFNQAVXSWOEHW-HNNXBMFYSA-N 323.396 2.228 30 50 DEEA C#CCCC1(CCC(=O)N2CCC3(CC2)C[C@@H]3C(=O)O)N=N1 952881492 OQRDGAFWPFKBGV-GFCCVEGCSA-N 303.362 2.055 30 50 DEEA COC(=O)[C@]1(C)CCCN1C(=O)c1c(F)cc(C#N)cc1F 187639316 MGXILEFVJCHYCX-HNNXBMFYSA-N 308.284 2.004 30 50 DEEA C=CCCC(=O)N[C@H]1CC(=O)N(CCc2ccc(F)cc2)C1 15073451 WCCLJJSWMKKAMW-HNNXBMFYSA-N 304.365 2.052 30 50 DEEA COC[C@H]1CN(CCOc2cccc(C#N)c2)CC(C)(C)O1 343339624 MZRVOXIGRAHUIN-MRXNPFEDSA-N 304.390 2.063 30 50 DEEA C#CCCC1(CCNC(=O)C[C@H]2COc3ccccc3O2)N=N1 2325886564 AQADNKOMNUEAQE-ZDUSSCGKSA-N 313.357 2.298 30 50 DEEA N#C[C@@H]1CN(Cc2cnn(Cc3ccccc3)c2)CCN1C1CC1 362119031 RDXZBTDSMWEVEU-LJQANCHMSA-N 321.428 2.104 30 50 DEEA N#CC1(C(=O)N2CCC[C@H](N3CCCCC3=O)C2)CCCCC1 377669380 LFVJRXVGKHAIPE-HNNXBMFYSA-N 317.433 2.464 30 50 DEEA Cc1ccn(C)c(=O)c1NC(=O)[C@H]1C[C@@H]1c1ccc(C#N)cc1 1875253468 SQAQFLRAAVWELV-CABCVRRESA-N 307.353 2.308 30 50 DEEA Cc1cc(C#N)nc(N2C[C@H](O)C[C@H]2c2ccc(F)c(F)c2)n1 583616377 LVFSAQFLEKMKTR-DOMZBBRYSA-N 316.311 2.247 30 50 DEEA O=C1[C@@H]2[C@H](C(=O)N1/N=C/c1ccc(F)cc1)[C@H]1C=C[C@H]2C12CC2 105209727 ZBIPNWULXOSQEB-AMJPZWGQSA-N 310.328 2.357 30 50 DEEA COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N(C)C[C@@H](C)C#N 229690296 BDLIRIGIPUFAIS-RYUDHWBXSA-N 323.356 2.006 30 50 DEEA Cc1nc2c(s1)CCC[C@@H]2C/N=C(/O)Nc1cc(C)n(C)n1 328635494 UWGSRDGPICVKFT-LLVKDONJSA-N 319.434 2.939 30 50 DEEA C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)c1cccc(-n2cnnc2)n1 71712003 VFXXKJYJEHCSAM-ZIAGYGMSSA-N 309.373 2.398 30 50 DEEA C#CCCC1(CCC(=O)NC[C@@H](c2ccco2)N(C)C)N=N1 952880541 GNROEYWCGBBUPR-ZDUSSCGKSA-N 302.378 2.354 30 50 DEEA Cc1cnc(C)c(N2CCCN(c3ncccc3C#N)CC2)n1 170595504 ZWMAPZCXOBJUPQ-UHFFFAOYSA-N 308.389 2.077 30 50 DEEA O[C@](C#CCN1CCOCC1)(c1ccccc1)c1cccs1 27571989 QBRACDZNYDCTTK-GOSISDBHSA-N 313.422 2.320 30 50 DEEA COc1ccc(/C=N/N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)cc1 105209510 VKSJUYUXEFCNPJ-FQLRNTDVSA-N 322.364 2.226 30 50 DEEA CC(O)=Nc1ccn([C@@H]2CCN(c3ncc(Cl)cn3)C2)n1 328610259 HEEVUTYJIAPENC-LLVKDONJSA-N 306.757 2.386 30 50 DEEA C[C@@H]1CN(CCCC(=O)Nc2ccc(C#N)cc2)CCCO1 243893752 ATTCESDDHGLAPQ-CQSZACIVSA-N 301.390 2.388 30 50 DEEA N#Cc1cc(NC2CCN(c3nc4ccccc4[nH]3)CC2)ncn1 1875288141 OVRKCDFBGDMVSY-UHFFFAOYSA-N 319.372 2.305 30 50 DEEA C[C@H](O)c1nc2ccc(NC(=O)c3cc(C#N)cn3C)cc2[nH]1 952872363 MKCHVNBZIZJFBO-VIFPVBQESA-N 309.329 2.079 30 50 DEEA C[C@H]1CN(C(=O)CNc2ccc(Cl)c(C#N)c2)C[C@H](C)O1 125263229 NOMWYLXIYGTKGX-QWRGUYRKSA-N 307.781 2.259 30 50 DEEA N#Cc1ncccc1N1CCN(c2cc(C(F)F)ncn2)CC1 2325789179 AZFGMWXORMCTRY-UHFFFAOYSA-N 316.315 2.007 30 50 DEEA C#CCCC1(CCC(=O)N[C@@H]2CC[C@@H]3CN(C)C[C@H]3C2)N=N1 2325886434 XMISEIAGVMHZOG-RBSFLKMASA-N 302.422 2.189 30 50 DEEA C[C@@H]1CCO[C@@H]1/C(O)=N/C[C@@H]1CCN(C)[C@H]1c1cccnc1 328617590 CWDBMHONGHIPJS-OEAJRASXSA-N 303.406 2.456 30 50 DEEA COc1ccc(-c2cc(C(=O)N3CCC[C@@H](C#N)C3)[nH]n2)cc1 91625888 CDQSUAXVLAUUPS-LBPRGKRZSA-N 310.357 2.461 30 50 DEEA C[C@H](CC#N)N(C)C(=O)C(=O)Nc1cccc(Br)c1 132269752 NPOSYYNWFMINLM-SECBINFHSA-N 324.178 2.148 30 50 DEEA C=C(C)CN(CC)[C@H]1CCc2c(c(C(=O)NC)nn2CC)C1 14751130 HVSHEUZULUHERB-ZDUSSCGKSA-N 304.438 2.018 30 50 DEEA C=CCc1ccccc1OC[C@H](O)CN1C[C@H](C)O[C@@H](C)C1 169685489 VHNWBUCAXBKHCL-YQQAZPJKSA-N 305.418 2.264 30 50 DEEA N#Cc1ccc(CNC(=O)[C@H]2CCN2Cc2ccccc2)cc1 240333525 FDZDEBVZXOQGNO-GOSISDBHSA-N 305.381 2.449 30 50 DEEA CCCCn1c(=N)c(C#N)cc2c(=O)n3cc(C)ccc3nc21 100080907 GTQJURWRGDSGRH-UHFFFAOYSA-N 307.357 2.109 30 50 DEEA CC(O)=Nc1ccn([C@@H]2CCN(CC3(O)CCCCC3)C2)n1 328627946 NFCJBNCJZKVFEY-CQSZACIVSA-N 306.410 2.433 30 50 DEEA N#Cc1ccc(N2CCN(Cc3ccsc3)CC2)c(CO)c1 874435087 LEISPBFWBOASES-UHFFFAOYSA-N 313.426 2.434 30 50 DEEA CN1C(=O)N[C@H]2C[C@@]1([C@H]1CCCO1)Oc1ccc(CC#N)cc12 1875293961 IZQRUHMKLLIONL-LXZKKBNFSA-N 313.357 2.107 30 50 DEEA C#CCCC1(CCNC(=O)Cc2c(Cl)c(CC)nn2C)N=N1 1875368769 OXBRGAZDPQBVCD-UHFFFAOYSA-N 321.812 2.260 30 50 DEEA N#CC1(NC(=O)C2[C@H]3CCCC[C@H]23)CCC2(CC1)OCCO2 170012165 FHCMQDHVXQGLHS-STQMWFEESA-N 304.390 2.118 30 50 DEEA N/C(=N\C(=O)c1ccccc1)NCCc1c[nH]c2ccccc12 19369021 PUJVCAFOUUKAFH-UHFFFAOYSA-N 306.369 2.455 30 50 DEEA biogenic N#Cc1cnc(NC[C@@H]2CCc3nc(C(F)(F)F)cn3C2)cn1 328628356 NQZSZNINYHGPMB-VIFPVBQESA-N 322.294 2.238 30 50 DEEA Cc1ccc(C#N)c(N2CCC[C@H](C(=O)N3CCCCO3)C2)n1 364793583 UWRSTKBKTYFWHQ-HNNXBMFYSA-N 314.389 2.032 30 50 DEEA Cn1cc(C#N)cc1C(=O)N[C@H](c1cccnc1)C(F)(F)F 216392870 BZQMGWQYXNHDMR-GFCCVEGCSA-N 308.263 2.325 30 50 DEEA C=CCNCC[C@@H]1CCC(=O)N1Cc1ccc(OC)c(OC)c1 299789604 YMKWCBAEEXCFDB-HNNXBMFYSA-N 318.417 2.361 30 50 DEEA Cc1cc(C#N)cnc1N1CC[C@H](C2CC2)[C@@H]1c1nnc(O)n1C 1875399750 IOPHPJWRRMXJCZ-ZIAGYGMSSA-N 324.388 2.073 30 50 DEEA N#Cc1nc(NCCc2csc(=O)[nH]2)ccc1C(F)(F)F 225697137 GAXHYBGTQFBMIX-UHFFFAOYSA-N 314.292 2.376 30 50 DEEA Cc1ccc(-c2ccc(/C=N/n3nnnc3N)o2)cc1Cl 268360 OFKQDJWYHFNLMK-FRKPEAEDSA-N 302.725 2.359 30 50 DEEA Cc1noc(C)c1N=C(O)N1CCC[C@H](CNC(=O)C(C)C)C1 330591409 QTNPEUBWAPXAKI-CYBMUJFWSA-N 322.409 2.321 30 50 DEEA Cc1nc(N2CCC[C@H](c3nncn3C)C2)c(Cl)cc1C#N 589684984 CDVNHVPTEVEQQG-NSHDSACASA-N 316.796 2.428 30 50 DEEA C#CCCC1(CCC(=O)N2C[C@@H]3C[C@H]2CN3C2CCC2)N=N1 2325891750 DDNJSJSFOWLFKA-GJZGRUSLSA-N 300.406 2.180 30 50 DEEA COc1ccc(/C=N/N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)cc1 105209509 VKSJUYUXEFCNPJ-YFCNTNLISA-N 322.364 2.226 30 50 DEEA CC(O)=Nc1ccn([C@H]2CCN(C(=O)[C@@H](C)OCC3CC3)C2)n1 328612351 OMBWTTONRFKLBM-RISCZKNCSA-N 320.393 2.080 30 50 DEEA C[C@H]1CN(C(=O)NCCc2cccc(C#N)c2)C[C@@H](C2CC2)O1 374275980 ZNVRZRGFMCYFBE-GUYCJALGSA-N 313.401 2.310 30 50 DEEA Cc1cc(OCC(=O)O/N=C(\N)c2ccccn2)ccc1Cl 4264199 HMVUZHBBDIDVFI-UHFFFAOYSA-N 319.748 2.286 30 50 DEEA CC1(C)CN(c2cncc(C#N)n2)C[C@](C)(C(F)(F)F)O1 420626580 JVKHQOZWFXJNKC-GFCCVEGCSA-N 300.284 2.284 30 50 DEEA C#Cc1ccc(CN2CCN(Cc3ccccc3CO)CC2)cc1 55166304 KAQUBRFDSXMPER-UHFFFAOYSA-N 320.436 2.478 30 50 DEEA Cc1nc([C@@H]2CCCN2C(=O)c2ccc(F)c(C#N)c2)no1 367736936 GFJVMDMWULAXAU-ZDUSSCGKSA-N 300.293 2.366 30 50 DEEA Cc1nn(C)c(C)c1C(=O)/C=C/c1c(Br)cnn1C 6920991 PLYUKKVBMKMCEU-AATRIKPKSA-N 323.194 2.429 30 50 DEEA CC#CC(=O)N(C)C[C@H](O)COc1cc(Cl)cc(Cl)c1 1875366840 JNUCILOOTAVQQL-LBPRGKRZSA-N 316.184 2.215 30 50 DEEA C#CCCC1(CCNC(=O)[C@@H]2CCO[C@H]2c2ccncc2)N=N1 2325891468 IODMHWNGUVUEHF-CABCVRRESA-N 312.373 2.241 30 50 DEEA Cc1nc(N=C(O)N(C)C[C@H]2CCc3nccn3C2)oc1C 328639718 XAGBRWKZSRXQPK-GFCCVEGCSA-N 303.366 2.228 30 50 DEEA C[C@@H]1OCC[C@@H]1/C(O)=N/C[C@@H]1CCN(C)[C@H]1c1cccnc1 328619941 GMSNKRAALOGVFK-TUUVXOQKSA-N 303.406 2.456 30 50 DEEA Cn1cncc1[C@H]1C[C@@H](NC(=O)c2sccc2C#N)CCO1 328644403 ZHAXAOKFFGXZKE-WCQYABFASA-N 316.386 2.003 30 50 DEEA C/N=C1/S[C@H](CC(=O)Nc2ccccc2SC)C(=O)N1C 16711656 UILIDAIWUBQGAT-BFWGRDPESA-N 323.443 2.297 30 50 DEEA N/C(=N/OC(=O)Oc1ccccc1)c1cccc([N+](=O)[O-])c1 18161844 SMLYTUXSARWMRU-UHFFFAOYSA-N 301.258 2.431 30 50 DEEA CCNC(=S)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1 169903849 ICZDTXPDQCXIJM-UHFFFAOYSA-N 306.240 2.292 30 50 DEEA N#Cc1ccccc1N1CCC[C@@H](NC(=O)NCCCF)C1 152084848 CWXQNCIOKWOSHN-CQSZACIVSA-N 304.369 2.186 30 50 DEEA CC(C)[C@H]1NC(=O)N(c2ccc(Br)cc2)OC1=O 213018 DHIHVLLYQXDCGV-SNVBAGLBSA-N 313.151 2.462 30 50 DEEA C=CCN(c1ccc(C(=O)N(CC)CC)cc1)S(C)(=O)=O 382781 AKSSNNKLYQNTIW-UHFFFAOYSA-N 310.419 2.121 30 50 DEEA N#Cc1ccc(C(=O)N2CCC[C@@]23CCCN(C2CC2)C3=O)cc1 2356157032 BEITYVDCMBBNRV-LJQANCHMSA-N 323.396 2.318 30 50 DEEA N#Cc1ccc([C@H](O)CN2CCCN(c3ccccn3)CC2)cc1 248866108 HUPVGNQFURATKZ-GOSISDBHSA-N 322.412 2.199 30 50 DEEA CC(C)C[C@H](CCO)C/N=C(/O)c1cn(C)nc1[C@H]1CCOC1 328621245 HPRBHWLXFUJGSC-KBPBESRZSA-N 323.437 2.273 30 50 DEEA O=C(ON1C(=O)CCC1=O)c1ccc(C(=O)c2ccccc2)cc1 2522701 MVQNJLJLEGZFGP-UHFFFAOYSA-N 323.304 2.138 30 50 DEEA biogenic,in-vitro CC/N=C(/NC)N[C@@H]1CCN(c2ccccc2OC(F)F)C1 170656256 BITRDGPHIAWUES-LLVKDONJSA-N 312.364 2.052 30 50 DEEA CC[C@@H](C#N)C(=O)N[C@H](CC(C)C)C(=O)Nc1nccs1 585090362 CWQKRSSBXAICLZ-WDEREUQCSA-N 308.407 2.162 30 50 DEEA N#Cc1cnc(NCCN2CCC[C@H](c3ccccc3)C2)nc1N 1506396227 IODOIUQLDJLKAF-HNNXBMFYSA-N 322.416 2.222 30 50 DEEA C/C=N/N=C1/NC(=O)[C@@H](CC(=O)Nc2cccc(C)c2C)S1 6185493 HSEYTIDQDMMJSL-ZKGXUZCXSA-N 318.402 2.225 30 50 DEEA CO[C@@H]1C[C@H](c2nnc(C)o2)N(c2ncc(C#N)cc2Cl)C1 779871447 MMRRMCUKTXEGTQ-ZYHUDNBSSA-N 319.752 2.265 30 50 DEEA N#Cc1cccnc1N1C[C@@H]2OCCN(Cc3ccccc3)[C@@H]2C1 229881840 XJKQJMGWNXAIQE-MSOLQXFVSA-N 320.396 2.043 30 50 DEEA N#Cc1cc(F)ccc1CN1CCOC[C@@H]1[C@H]1CCC[C@H]1O 331890808 GKZZYVJHVPKHBK-BRWVUGGUSA-N 304.365 2.059 30 50 DEEA C[C@@H]1[C@@]2(C)OC(=N)[C@@]1(C#N)C(C#N)(C#N)[C@H](c1cccnc1)O2 229967759 RJKUKHAGEISJEX-FTYZYXLQSA-N 307.313 2.056 30 50 DEEA CCc1nnc(N/N=C/c2ccc(-c3ccccc3F)o2)n1N 5092600 BHOSQLNVFIKMLD-GIJQJNRQSA-N 314.324 2.399 30 50 DEEA Cc1cc(CN2CCN(c3ccc(Cl)c(C#N)n3)CC2)on1 301145121 LCDRTTSWMWFZLV-UHFFFAOYSA-N 317.780 2.225 30 50 DEEA N#Cc1ccc(/C=N/N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)cc1 105209712 XPQVEXHNVYPCAX-BZMOIGMASA-N 317.348 2.089 30 50 DEEA C=CCN(Cc1ccco1)C(=O)Cn1c(=O)oc2ccccc21 65467740 CBYXZKQFFNSUQX-UHFFFAOYSA-N 312.325 2.402 30 50 DEEA O/C(=N\C1CC(C(F)(F)F)C1)N1CC(/N=C(/O)C2CC2)C1 329703202 IPFIJKCYWFKHCO-UHFFFAOYSA-N 305.300 2.292 30 50 DEEA Cc1nn(C)c2c1C[C@H](Nc1ncc(C#N)cc1Cl)CN2 952992931 LTGVTNCSYWCLGM-JTQLQIEISA-N 302.769 2.097 30 50 DEEA COc1ccc(C(=O)O/N=C(\N)Cc2ccccc2OC)cc1 4171319 WSNRTQNFBGVLQV-UHFFFAOYSA-N 314.341 2.376 30 50 DEEA biogenic CO[C@@H](C)CCC(=O)N1CC[C@H](n2ccc(N=C(C)O)n2)C1 328612741 PQBAAGONFWHJCP-AAEUAGOBSA-N 308.382 2.080 30 50 DEEA COC(=O)C1=C(N)c2c(F)cccc2[C@@]1(C#N)c1ccccc1 169923 UBPUFJUMTJUBND-GOSISDBHSA-N 308.312 2.492 30 50 DEEA Cc1nsc(NC(=O)N[C@H]2C[C@H](C)n3ccnc32)c1C#N 333802668 DPODHVXOHVFRCJ-XVKPBYJWSA-N 302.363 2.347 30 50 DEEA Cc1nsc(N2CCCN(C(=O)C(C)(C)C)CC2)c1C#N 376209294 GTWNZQKSPHEJLK-UHFFFAOYSA-N 306.435 2.408 30 50 DEEA N#Cc1cccc(C2(NC(=O)Nc3cccc(C(N)=O)c3)CC2)c1 340625566 JQIQFQFZRWZBOY-UHFFFAOYSA-N 320.352 2.468 30 50 DEEA Oc1ccc(C=NN2CCN(Cc3ccccc3)CC2)c(O)c1 244899658 ZNLCFUANDRZZHY-UHFFFAOYSA-N 311.385 2.250 30 50 DEEA Cc1nn(C)cc1[C@H]1OCC[C@@H]1NCc1ccc(F)c(C#N)c1 886071833 AZGWWZOIFZJHCZ-DLBZAZTESA-N 314.364 2.359 30 50 DEEA CN(C[C@@H]1CCCN(C)[C@H]1c1cncn1C)c1ccc(C#N)nc1 585790546 SLOKOCUYIJFCRB-KBXCAEBGSA-N 324.432 2.206 30 50 DEEA Cc1c(Cl)cnc(N2CCC[C@@H]2[C@@H]2COCC[C@H]2O)c1C#N 408172638 YWEZPADTZOIVAC-NWANDNLSSA-N 321.808 2.281 30 50 DEEA COc1cccc(OCC(=O)NCCc2cccc(C#N)c2)c1 225599438 ONBAQEVFXQBVKI-UHFFFAOYSA-N 310.353 2.305 30 50 DEEA COc1ccc(O)c(/C=N/NS(=O)(=O)c2ccc(C)cc2)c1 437023 NJBZOASURVRLDI-MHWRWJLKSA-N 320.370 2.022 30 50 DEEA N#Cc1cccc(Cn2ccn3nc4c(c3c2=O)CCCC4)c1 169760057 WSLNNJJDTKNFRF-UHFFFAOYSA-N 304.353 2.295 30 50 DEEA Cc1cnc(CC/N=C(/O)c2c[nH]nc2[C@@H]2CCOC2)s1 328634829 UGZGPIQXCBTYHU-SNVBAGLBSA-N 306.391 2.226 30 50 DEEA CCCN(Cc1ccc(C#N)cc1)C(=O)[C@@H]1C[C@H](OC)CN1C 343730149 WYRBHKKGJHYNPI-IRXDYDNUSA-N 315.417 2.016 30 50 DEEA C[C@H]1CN(C[C@@H]2CCCN2c2cccc(C#N)n2)C[C@@H](C)O1 160503221 DHFAZFHWOHMOOW-LZWOXQAQSA-N 300.406 2.031 30 50 DEEA C=CCN(c1ccc(C(=O)N2CCCCC2)cc1)S(C)(=O)=O 582808 NNPUVBCQFKLMHU-UHFFFAOYSA-N 322.430 2.265 30 50 DEEA O/C(=N/C1CCN(CC(F)(F)F)CC1)c1csc(O)n1 329928055 XNEMQWFEYNUPQQ-UHFFFAOYSA-N 309.313 2.180 30 50 DEEA N#C[C@H]1CC[C@@H](NC(=O)N2CCC(N3CCCCC3)CC2)C1 332163462 RABXTNMWOCMAMA-LSDHHAIUSA-N 304.438 2.339 30 50 DEEA Cc1cccc(-c2n[nH]c(/N=C(\O)N(C)Cc3ccon3)n2)c1 23231686 VCSVAVJVKIPZCI-UHFFFAOYSA-N 312.333 2.446 30 50 DEEA C[C@@H]1CCCN(S(=O)(=O)CCOC2(C#N)CCCCC2)C1 1775993383 QATRQRXBHNWRLF-CQSZACIVSA-N 314.451 2.291 30 50 DEEA N#Cc1c(Br)cccc1N1CCC(CC(N)=O)CC1 168507133 OJKXIUKXJJWXNO-UHFFFAOYSA-N 322.206 2.413 30 50 DEEA CCO[C@H]1CCCN([C@@H]2CCN(c3ccc(C#N)cc3)C2=O)C1 114750374 ASLFUHFRWJKANX-DLBZAZTESA-N 313.401 2.164 30 50 DEEA Nc1nc(N)c2c(n1)NC1=C(C(=O)CCC1)[C@H]2c1ccccc1 10339097 BNMLUBPHHMAENX-GFCCVEGCSA-N 307.357 2.206 30 50 DEEA C[C@@]1(O)CCCN(/C(O)=N/CCOc2ccc(C#N)cc2)CC1 328588289 AYNGDXWGJGVPMT-QGZVFWFLSA-N 317.389 2.088 30 50 DEEA C=CCc1cc(CN(CCO)Cc2cnc(C)[nH]2)ccc1OC 1772701359 KKUPYCAXJTUTCJ-UHFFFAOYSA-N 315.417 2.450 30 50 DEEA Cc1csc(C2=C(N)N(CCc3cccs3)CC2=O)n1 13728187 NZPQEFZAVVGAKP-UHFFFAOYSA-N 305.428 2.268 30 50 DEEA N/C(=N\OC(=O)Cc1cccs1)c1ccc([N+](=O)[O-])cc1 18251034 KVFICKQAEHURRP-UHFFFAOYSA-N 305.315 2.063 30 50 DEEA CC1=CCCN(/C(O)=N/[C@H]2CCCN(c3ccc(C)nn3)C2)C1 328587915 JURBBRUKJQBLKL-HNNXBMFYSA-N 315.421 2.320 30 50 DEEA Cc1cncc(N=C(O)N[C@H]2CCO[C@@H]2c2cnn(C)c2C)c1 328619731 GDJCVWHGVJZUID-LSDHHAIUSA-N 315.377 2.097 30 50 DEEA Cc1ccccc1NC(=O)CN1C=C/C(=C2\C=CC=[S+]2)N=C1 409415849 VRZBPXWRHSUOLW-NXVVXOECSA-O 310.402 2.457 30 50 DEEA OC[C@@H]1C[C@H](O)CN1/C(O)=N/[C@@H]1CCC[C@@H](c2ccccc2)C1 330190221 VYRSQNOPQMXOFE-NCOADZHNSA-N 318.417 2.054 30 50 DEEA C[C@]1(O)CCOC[C@H]1[C@@H]1CCCN1Cc1cc(F)ccc1C#N 285001653 YHCLNVIZYPSXMI-BZSNNMDCSA-N 318.392 2.449 30 50 DEEA Cc1cc(C)c(C#N)c(N2C[C@@H](O)[C@H](Cc3ccccn3)C2)n1 1704298928 OQXQJJRSYJDBNF-RHSMWYFYSA-N 308.385 2.005 30 50 DEEA C=CCC(O)(CC=C)[C@H](C)NC(=O)c1ccc(OC)nc1OC 670472266 UMLTXASIAUHSNV-LBPRGKRZSA-N 320.389 2.100 30 50 DEEA COCc1ccc(NC(=O)N[C@@]23C[C@H]2COC3(C)C)cc1C#N 888100494 STAWNVXPOKYBTJ-GUYCJALGSA-N 315.373 2.394 30 50 DEEA CC/N=C1/S[C@H](CC(=O)Nc2ccc(F)cc2)C(=O)N1CC 12632092 NKQUIQVZHWSVQC-OPGVCCBYSA-N 323.393 2.494 30 50 DEEA C#CCCC1(CCC(=O)N2CCC[C@@]3(C2)OC[C@@H]2C[C@@H]23)N=N1 2325886298 GTHLTPXSZLPMOF-DZKIICNBSA-N 301.390 2.370 30 50 DEEA C=CCN1C(=O)NC(=O)/C(=C\c2c(C)[nH]c3ccccc23)C1=O 2837372 HOQXHTSXSAWSNF-UKTHLTGXSA-N 309.325 2.124 30 50 DEEA CC(O)=Nc1ccn([C@H]2CCN(C(=O)c3scnc3C)C2)n1 328612921 QBDMLGNXGCILQW-NSHDSACASA-N 319.390 2.343 30 50 DEEA C[C@]1(O)CCOC[C@@H]1[C@@H]1CCCN1c1cccc(F)c1C#N 284524928 JGZVRQHKBDUMST-COXVUDFISA-N 304.365 2.454 30 50 DEEA Cn1nccc1[C@H](CO)NC1CCC(C#N)(c2ccccc2)CC1 459716925 QJVFSCGWLVCKDU-HFCFLWKCSA-N 324.428 2.447 30 50 DEEA CCC(C)(C)c1cn(C2CN(C(=O)C3(C)CC(C#N)C3)C2)nn1 1875324002 YDZOWBLHTBPWOA-UHFFFAOYSA-N 315.421 2.289 30 50 DEEA NC(=S)N/N=C/c1ccc(OC(=O)c2ccccc2F)cc1 4261056 PSTQNBFRHQQSRU-GIJQJNRQSA-N 317.345 2.212 30 50 DEEA CCc1nc(C/N=C(/O)c2cn(C)nc2[C@@H]2CCOC2)cs1 328617063 CIXKCSFMPJTFOB-SNVBAGLBSA-N 320.418 2.448 30 50 DEEA COc1cccc(C=Nn2c(C)cc(C)c(C#N)c2=O)c1OC 254770177 ZSSPLDIXJWIAMK-UHFFFAOYSA-N 311.341 2.236 30 50 DEEA CC(C)(O)C#Cc1ccc(CN2CCC(c3nc[nH]n3)CC2)cc1 820608325 SIQVNVRMSZGRQW-UHFFFAOYSA-N 324.428 2.307 30 50 DEEA COc1ncc(Br)cc1B1OC(C)(C)C(C)(C)O1 169745956 KREVUNDLLHRZIB-UHFFFAOYSA-N 313.988 2.152 30 50 DEEA CN1CCN(/C(O)=N/CCC2=CCCC2)C[C@@H]1c1ncc[nH]1 328633994 SZXSGEWZHANDON-CQSZACIVSA-N 303.410 2.113 30 50 DEEA C#CCOc1ccccc1-c1noc([C@H]2CCCc3nn[nH]c32)n1 952893779 KFJMBNHWTDXBAZ-LBPRGKRZSA-N 321.340 2.335 30 50 DEEA CO[C@H]1C[C@H](c2nnc(C)o2)N(Cc2cc(C#N)cs2)C1 1775959290 SRHYBIUQHNOPKW-WCQYABFASA-N 304.375 2.273 30 50 DEEA C[C@H](/C(O)=N/CC1(C2CC2)CC1)S(=O)(=O)C1CCOCC1 328657607 PJNVPSLMHVNSCC-LLVKDONJSA-N 315.435 2.115 30 50 DEEA CCOc1cc(/C=N/N2CCOCC2)ccc1OC(F)F 2789563 JJZVNGJLJUCXPD-LICLKQGHSA-N 300.305 2.353 30 50 DEEA N#Cc1cc2c(nc1OCC(=O)[C@H]1CCOC1)CCCCC2 874434684 ZYXBIGPBTARAIC-ZDUSSCGKSA-N 300.358 2.207 30 50 DEEA N#Cc1cc2n(n1)CCCN(Cc1cc(-c3cccnc3)no1)C2 1506429341 SHQKLGHRZAZVAZ-UHFFFAOYSA-N 320.356 2.211 30 50 DEEA C=CCOc1nc(N2CCCCC2)nc(N2CCCCC2)n1 2832562 RUCDUSPQPFSBES-UHFFFAOYSA-N 303.410 2.417 30 50 DEEA C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)NCCCN1CCC(O)CC1)C2 67672912 ZCGWCNXPQWKEDQ-KXBFYZLASA-N 320.477 2.332 30 50 DEEA CO[C@@H]1CCC[C@@H]1[C@@H]1COCCN1C(=O)c1ccc(C#N)cc1 287065863 WBKBRKHUEUOIDB-IXDOHACOSA-N 314.385 2.214 30 50 DEEA C#CCCC1(CCC(=O)Nc2cc(OC(F)F)n(C)n2)N=N1 888096036 HQWWIXCWCXFHCQ-UHFFFAOYSA-N 311.292 2.316 30 50 DEEA C#CCOc1ccc(NC(=O)[C@H](c2cscn2)N(C)C)cc1 1615586092 IIWVWAMEQZIOHQ-HNNXBMFYSA-N 315.398 2.397 30 50 DEEA N#Cc1ccc(NC[C@@H]2CCN(CC(F)F)C2)c([N+](=O)[O-])c1 1616038056 GMFDCEFRHJSVLO-NSHDSACASA-N 310.304 2.465 30 50 DEEA C=CCC(=O)N1CCc2[nH]nc(-c3ccc4c(c3)OCO4)c2C1 12299945 GUWAJLAYLJRURB-UHFFFAOYSA-N 311.341 2.266 30 50 DEEA COc1ccc(C=NN2C(=O)c3ccccc3C2=O)cc1OC 12366689 NAUWYGOIVGQMRW-UHFFFAOYSA-N 310.309 2.334 30 50 DEEA O=C(NCCOC1CCCCCC1)c1cccc(C#CCO)c1 585129829 YCDDXYZZRGARHL-UHFFFAOYSA-N 315.413 2.500 30 50 DEEA CO[C@@H]1CC[C@@H]2[C@H](OC)CC[C@@H]1N2C(=O)NCC(C)(C)CC#N 2325784453 HDMGUAIFXNIDRZ-LXTVHRRPSA-N 323.437 2.293 30 50 DEEA C=CCn1c(N)c(C(=O)NCc2cccnc2)sc1=S 203973 ULWXRHPFQDSCDG-UHFFFAOYSA-N 306.416 2.372 30 50 DEEA C=C(C)COc1ccccc1C(=O)N[C@H]1CC=CC[C@H]1C(N)=O 55402583 MJXVCRHNGCZZAJ-HIFRSBDPSA-N 314.385 2.191 30 50 DEEA C=CCn1nnc(NC(=O)c2ccc(OCC)c(Cl)c2)n1 10010733 SAFDNGINUQYMRS-UHFFFAOYSA-N 307.741 2.164 30 50 DEEA C=CCC1(C(=O)N2CC[C@@H](c3nc(C)no3)C2)CCOCC1 333346268 ZHSZCEWYLKVTNB-CYBMUJFWSA-N 305.378 2.067 30 50 DEEA COC(=O)c1ccc(C=NN2CCN(c3ccccn3)CC2)cc1 244873060 WJLAPVZJBPPEEN-UHFFFAOYSA-N 324.384 2.024 30 50 DEEA CCCNC(=O)Cc1cccc(B2OC(C)(C)C(C)(C)O2)c1 169936189 COCJCWKEPWIAFJ-UHFFFAOYSA-N 303.211 2.055 30 50 DEEA in-vitro C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@@]12Nc3ccccc3[C@@]1(O)CCO2 252427632 ALNKTVLUDWIWIH-AJVNXVRISA-N 312.413 2.313 30 50 DEEA biogenic COCc1cc(=O)[nH]c(/N=C(\N)Nc2cccc3ccccc23)n1 13107212 QBVIJPJIGQFGFC-UHFFFAOYSA-N 323.356 2.128 30 50 DEEA C#CCCC1(CCNC(=O)c2cccc3c2ccn3CCO)N=N1 2325901250 ZKDRUNVIIXYFMG-UHFFFAOYSA-N 324.384 2.329 30 50 DEEA CC(C)(C)OC(=O)N1C[C@H]2C[C@H](NC(=O)CC#N)CC[C@H]2C1 497277680 BFUAJKUEUGLULL-YNEHKIRRSA-N 307.394 2.052 30 50 DEEA C[C@@H](C(=O)N(C)CCC#N)N1CC(Cc2ccccc2F)C1 371344489 LLNSKGKWKVJTDN-ZDUSSCGKSA-N 303.381 2.061 30 50 DEEA Cc1ccc(C(=O)NC2CC2)cc1B1OC(C)(C)C(C)(C)O1 196711695 GLSSVRGOTTUQNM-UHFFFAOYSA-N 301.195 2.186 30 50 DEEA C#CCCC1(CCC(=O)N[C@@H](C(=O)O)C2CCCCC2)N=N1 952876186 FBNPPUDIRFSYAM-CQSZACIVSA-N 305.378 2.492 30 50 DEEA CNC(=O)[C@H]1CCC[C@@H]1Nc1c(C#N)cnn1-c1ccccc1 585092680 JADKOVPOZQTTJV-GJZGRUSLSA-N 309.373 2.071 30 50 DEEA C#CCN1CCN(C(=O)Cc2c[nH]c3cccc(Cl)c23)CC1 815594123 GTXZUGFTGGBRLT-UHFFFAOYSA-N 315.804 2.141 30 50 DEEA COCCOCCc1ncc(/C(O)=N/CC2(C(C)C)CC2)[nH]1 328590649 QIUWFIVKRPPCMB-UHFFFAOYSA-N 309.410 2.356 30 50 DEEA O/C(=N/C[C@@H]1C[C@H](F)CN1c1cccnn1)[C@@H]1C[C@H]1C1CC1 328646536 SQVXGPFXDKQSGR-XDQVBPFNSA-N 304.369 2.396 30 50 DEEA N#Cc1c(F)cccc1N1CCC([C@@H](O)c2ncc[nH]2)CC1 253419696 BEMIDRCMJKOVAD-OAHLLOKOSA-N 300.337 2.370 30 50 DEEA N#Cc1ccc(OCC(=O)N2CCC[C@H](CCC(=O)O)C2)cc1 299741356 FGSJLQNILFAMKB-CQSZACIVSA-N 316.357 2.040 30 50 DEEA Cc1cc(C#N)cc(N(C)C[C@H](O)COCc2ccccc2)n1 225820369 MGZHXMIAAFVYQY-KRWDZBQOSA-N 311.385 2.276 30 50 DEEA C#CCCC1(CCC(=O)N[C@H](C)Cc2c(C)nn(C)c2C)N=N1 2325891802 XGUBVSONGSNNEP-GFCCVEGCSA-N 315.421 2.440 30 50 DEEA C=CCOc1ccccc1[C@@H]1NC(=O)NC(C)=C1C(=O)OCC 4993923 QINBWBUKHYIZKD-HNNXBMFYSA-N 316.357 2.442 30 50 DEEA N#Cc1ccc(CNC(=O)c2ccccc2N2CCOCC2)cc1 61139249 QUAINMWBRWXKNG-UHFFFAOYSA-N 321.380 2.325 30 50 DEEA COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc(OC)c1O 32620537 NDZLCFZIVTYPPG-APSNUPSMSA-N 318.289 2.159 30 50 DEEA C#CCCC1(CCC(=O)N2CC[C@H](C(N)=O)c3ccccc32)N=N1 952882664 WSNQCVRXNPRLFI-AWEZNQCLSA-N 324.384 2.348 30 50 DEEA C#CCCC1(CCC(=O)NC[C@H](c2cccnc2)N(C)C)N=N1 952880670 HXBRPBSRLPYPCT-OAHLLOKOSA-N 313.405 2.156 30 50 DEEA C#CCCC1(CCNC(=O)[C@@H]2CCN[C@H]2c2ccccc2)N=N1 2325900889 MYNIXNNVFZTQIQ-CVEARBPZSA-N 310.401 2.419 30 50 DEEA CCn1cc([C@H]2OCC[C@@H]2N/C(O)=N/[C@H]2C=CCCC2)cn1 328631893 RNSKSSDBFGGSKB-SOUVJXGZSA-N 304.394 2.345 30 50 DEEA N#Cc1c(N)nc2c(c1-c1ccc(-c3cc[nH]n3)s1)CNCC2 72133383 AJXWUNNUUJNFPJ-UHFFFAOYSA-N 322.397 2.300 30 50 DEEA C[C@@H]1O[C@@]2(C)OC3=NC(=N)[C@@](C#N)([C@@H]2c2ccccc2)[C@]31C#N 230040221 XXHPFEGWEZWQNI-NZQXGWJPSA-N 306.325 2.345 30 50 DEEA N#Cc1ccc(Br)c(CSc2nnc(N)[nH]2)c1 191732119 BWWRLHXKASEXHT-UHFFFAOYSA-N 310.180 2.313 30 50 DEEA Cn1cc([C@H]2CCN(/C(O)=N/CC3(C(F)(F)F)CC3)C2)cn1 329398171 YBBFBPNTXIEHFD-JTQLQIEISA-N 316.327 2.466 30 50 DEEA Cc1cc(N2CCN(C3CC3)[C@H](C#N)C2)nc(-c2ccccn2)n1 363519923 MQUQMTKDTKBENP-OAHLLOKOSA-N 320.400 2.024 30 50 DEEA O=[N+]([O-])c1ccc(N/N=C2/CCOC[C@H]3C[C@@H]23)c([N+](=O)[O-])c1 43761489 IMXOTQRSZROVDG-CRPHWPJVSA-N 306.278 2.327 30 50 DEEA CCC#CCN1CCCN(C(=O)c2oc(CC)nc2C)CC1 1529150759 ALTSQHIDSOUZNZ-UHFFFAOYSA-N 303.406 2.107 30 50 DEEA NC1=N/C(=N\c2ccc(N3CCOCC3)cc2)c2ccccc21 5687955 KSVUUIHWLGWYPR-UHFFFAOYSA-N 306.369 2.320 30 50 DEEA N#Cc1cnn2c(O)cc(CN3CC[C@@H]4CCCC[C@@H]4C3)nc12 2325771678 FKMFGOSDELHNRC-QWHCGFSZSA-N 311.389 2.319 30 50 DEEA CCN(CC)C(=O)[C@H]1CCCN1c1nc(C2CC2)ncc1C#N 2325795862 APZODCZIZMUVGQ-CQSZACIVSA-N 313.405 2.063 30 50 DEEA C#CCCC1(CCC(=O)N[C@H]2C[C@H](CC(=O)O)C23CCC3)N=N1 2325901086 SZGBALSVKNDVNQ-OLZOCXBDSA-N 317.389 2.492 30 50 DEEA COc1cc(/C=C/C(=O)O)ccc1B1OC(C)(C)C(C)(C)O1 170007761 MDVJJNBHAVZDID-VQHVLOKHSA-N 304.151 2.092 30 50 DEEA CCN(CC)c1ccc(/C=N/n2c(=S)[nH]nc(C)c2=O)cc1 100189391 JKNCBDOZPMOPLE-MHWRWJLKSA-N 317.418 2.338 30 50 DEEA Cc1ccc(C(=O)N2CCC[C@](C)(C#N)C2)cc1OCCCN 299791055 DFZDKYRZDLFLGQ-GOSISDBHSA-N 315.417 2.489 30 50 DEEA C=CCSc1nc(O)c2c(n1)NC(=O)C[C@H]2c1ccncc1 670416159 UGXBOBZBCMWUBM-JTQLQIEISA-N 314.370 2.329 30 50 DEEA CCCO[C@@H]1CCCN(C(=O)c2ccc(C#CC(C)(C)O)o2)C1 1506422938 RUIRPZXPVCSBNW-OAHLLOKOSA-N 319.401 2.433 30 50 DEEA CCOc1nc2ccc(/C(O)=N/[C@@H](C)c3ncon3)cc2[nH]1 328594490 NWTRAROFWWLRMI-QMMMGPOBSA-N 301.306 2.410 30 50 DEEA C#CCCC1(CCNC(=O)Cc2cnc3n2CCC[C@@H]3C)N=N1 2325887507 XUPRVLBAVTWUPH-ZDUSSCGKSA-N 313.405 2.405 30 50 DEEA C=CCN(Cc1ccccc1OCC)C(=O)[C@@H]1COCCO1 55341389 GFNLBBZDCZKIHE-INIZCTEOSA-N 305.374 2.015 30 50 DEEA CCCc1cc(=O)[nH]c(/N=C(\N)Nc2ccc(Cl)cc2)n1 20064255 LIVXRRATZRKAHD-UHFFFAOYSA-N 305.769 2.434 30 50 DEEA O=S1(=O)CCCCN1C/C(O)=N/CCC1CCCCC1 330237381 UUIXXXYOEBENLY-UHFFFAOYSA-N 302.440 2.339 30 50 DEEA Cc1c(C#N)c2ccccc2n1CC(=O)N[C@H]1C[C@@H]2OCC[C@H]12 220303207 LMEJSPHMEHZNSU-KMFMINBZSA-N 309.369 2.115 30 50 DEEA COc1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1 245380917 USFMJVZBSHMYGN-NQPNLIGDSA-N 322.364 2.082 30 50 DEEA C#CCCC1(CCC(=O)N2CC[S@](=O)C(CC)(CC)C2)N=N1 1875382404 ZROAWHFSIHWXTB-QFIPXVFZSA-N 323.462 2.492 30 50 DEEA COc1cccc2[nH]c(C(=O)NCC#C[C@@H]3CCCCO3)cc12 891110793 TZHCGVRZHACKPM-ZDUSSCGKSA-N 312.369 2.479 30 50 DEEA CO[C@H]1C[C@H](c2nnc(C)o2)N(Cc2ccc(C#N)cc2F)C1 1775957845 POOWIEZUCRJDSN-DZGCQCFKSA-N 316.336 2.351 30 50 DEEA C#CCN1C(=O)[C@](O)(CC(=O)/C=C/c2ccco2)c2ccccc21 465863 CTDMJCVOLHIQFS-YXBWYFRISA-N 321.332 2.120 30 50 DEEA COc1cccc(-c2nnc(S)n2/N=C/c2cccn2C)c1 6057046 ZBFUYODLKMPSTO-MHWRWJLKSA-N 313.386 2.463 30 50 DEEA COc1ccc(C(=O)C[n+]2cccc(C)c2C)cc1[N+](=O)[O-] 1955986 OTDNKKYZMLOZOH-UHFFFAOYSA-N 301.322 2.391 30 50 DEEA C[C@]1(O)CCOC[C@H]1[C@H]1CCCN1c1ccc(C#N)cc1F 284460327 CPRCZZIOFQUXLM-LXZKKBNFSA-N 304.365 2.454 30 50 DEEA C[C@H]1CN(C(=O)NCCc2cccc(C#N)c2)C[C@H](C2CC2)O1 374275984 ZNVRZRGFMCYFBE-SUMWQHHRSA-N 313.401 2.310 30 50 DEEA OCC#Cc1ccc(CN2CCC[C@@H](c3cc[nH]n3)C2)s1 670457287 XYZFKDOFBXNOGI-CYBMUJFWSA-N 301.415 2.195 30 50 DEEA CC(C)[C@@H]1N(C)C[C@@]12C[C@@H](O)[C@H](NCc1ccc(C#N)cc1)C2 888097220 FHFUNDWAQDRDSU-AKHDSKFASA-N 313.445 2.128 30 50 DEEA Cc1ccn(C)c(=O)c1NC(=O)[C@@H]1C[C@H]1c1cccc(C#N)c1 584397674 KQOXNAAHOYOAGO-LSDHHAIUSA-N 307.353 2.308 30 50 DEEA CC1=NN(C(=O)CC#N)[C@](O)(c2ccc(Br)cc2)C1 4858728 SIXXCYIQLGMRDO-CYBMUJFWSA-N 322.162 2.116 30 50 DEEA CS[C@@H]1CCCCN(C(O)=Nc2nccc(N(C)C)n2)C1 328588667 UXQVRJMGLRIJPF-LLVKDONJSA-N 309.439 2.306 30 50 DEEA C[C@@](C#N)(CCC(=O)O)SC(=S)SCCC(=O)O 526058671 CTLAWKZAJCYIFX-JTQLQIEISA-N 307.418 2.359 30 50 DEEA C#CCCC1(CCC(=O)NCC2(C(=O)O)CCCCC2)N=N1 952876841 ZFIWUKDDNIBZSJ-UHFFFAOYSA-N 305.378 2.493 30 50 DEEA CN1CC[C@H](C(=O)[C@@H](C#N)c2nc3cc(F)ccc3s2)C1=O 170599430 QEUPFWHKAVZADK-NXEZZACHSA-N 317.345 2.090 30 50 DEEA Cc1cc(=O)[nH]c(/N=C(/N)Nc2cccc(C(F)(F)F)c2)n1 5790281 QSNIXWSCVYGZMC-UHFFFAOYSA-N 311.267 2.155 30 50 DEEA Cn1cccc1[C@H]1COCCN1C(=O)CCc1ccc(C#N)cc1 163851478 QJJJXMREBCIYEV-GOSISDBHSA-N 323.396 2.429 30 50 DEEA N#C/C(=N\OCC(=O)c1ccccc1)C(=O)NCc1ccccc1 4722243 JSEAZQPZKYJYJE-LTGZKZEYSA-N 321.336 2.082 30 50 DEEA N#Cc1c(SCC(N)=O)nc2c(c1-c1ccncc1)CCCC2 245766 WQILOHOVMWGFOM-UHFFFAOYSA-N 324.409 2.471 30 50 DEEA Cc1cc2ncn(C[C@H](O)CN(C)C[C@H](C)C#N)c2cc1C 230200510 KITHJYFRUZBWCM-IUODEOHRSA-N 300.406 2.106 30 50 DEEA C[C@H]1CN(c2nccnc2C#N)CCN1c1nc2ccccc2o1 253417770 QWGAWGTVMXRTEU-LBPRGKRZSA-N 320.356 2.205 30 50 DEEA N=C1N/C(=N\c2cccc(Cl)c2)N[C@H](c2ccc(O)cc2)N1 96027065 IZBZWHSPRRQSPI-CYBMUJFWSA-N 315.764 2.449 30 50 DEEA C[C@H](Cc1cnccn1)N(C)Cc1ccc(C#CCCO)cc1 97463584 JBIGTYOAHBTSRD-MRXNPFEDSA-N 309.413 2.274 30 50 DEEA C#CCCC1(CCC(=O)N2CCC[C@@H]2CN2CCCC2)N=N1 952883349 WBWWAOVIKGRRLG-OAHLLOKOSA-N 302.422 2.429 30 50 DEEA CC(C)c1ccc(C#N)c(NCCN2CCCC[C@@H]2CO)n1 952971302 NGNBOAGEJFRYIY-OAHLLOKOSA-N 302.422 2.335 30 50 DEEA NC1CC(C#CC(=O)NC23CCC(C(F)(F)F)(CC2)C3)C1 2325801626 PXQKZUHGOGYSAF-UHFFFAOYSA-N 300.324 2.109 30 50 DEEA COC[C@@H]1CCCCN(S(=O)(=O)c2cccc(C)c2C#N)C1 375143434 VPMCKHDJHNAAHE-CQSZACIVSA-N 322.430 2.304 30 50 DEEA C=CCOc1ccc(C(=O)N[C@@H](C)[C@H](C)C(=O)O)cc1OC 263498010 YHSWBHFDPSEAPQ-QWRGUYRKSA-N 307.346 2.099 30 50 DEEA C=CC(=O)N(Cc1ccc(C(=O)NC)cc1)[C@H]1CCC[C@@H]1C#N 1875389024 YWZMTRRSTWLDRP-CVEARBPZSA-N 311.385 2.253 30 50 DEEA C=CCn1cc(C(=O)N2CC[C@@H]3CC[C@@]32c2cccnc2)nn1 888831635 QDFIXNFBDOCRRC-GUYCJALGSA-N 309.373 2.011 30 50 DEEA CCC#CCN1CCCN(C(=O)[C@@H](OC)c2ccccc2)CC1 1772815825 ZAPRAGRPFOQGPJ-SFHVURJKSA-N 314.429 2.322 30 50 DEEA Cc1cccc(N/C(O)=N/[C@H]2CCO[C@@H]2c2cnn(C)c2C)n1 328636098 VJCSTFVGQLRESL-DZGCQCFKSA-N 315.377 2.288 30 50 DEEA C#CCCC1(CCC(=O)N2CCC[C@H](N3CCCC3)C2)N=N1 2325892407 MGBIFWUUMKSBTR-HNNXBMFYSA-N 302.422 2.429 30 50 DEEA C#CCCC1(CCC(=O)N2CC[C@@H](CC(=O)O)C2(C)C)N=N1 2325900602 BIZOREKUFKJCGI-LBPRGKRZSA-N 305.378 2.444 30 50 DEEA CCc1nc(C)c(NS(=O)(=O)c2ccc(C#N)nc2)s1 360803269 SULJATTYFFVJQJ-UHFFFAOYSA-N 308.388 2.081 30 50 DEEA N#Cc1c[nH]c(C(=O)N2CCC[C@]2(CO)Cc2ccccc2)c1 365024158 BBPMGGRMTANQQY-GOSISDBHSA-N 309.369 2.096 30 50 DEEA C#CCOc1cccc(NC(=O)NCc2nc(C3CC3)no2)c1 170623207 NOXSDARFQQLPAV-UHFFFAOYSA-N 312.329 2.281 30 50 DEEA Cn1cc(CN[C@H]2CCN(c3ncccc3Cl)C2)cc1C#N 191315782 CMXDDXVEYWYDGP-ZDUSSCGKSA-N 315.808 2.314 30 50 DEEA C[C@@H]1N(C(=O)COc2ccc(C#N)cc2)CCC12CCOCC2 374953752 NLXXDHFWOVYIFK-AWEZNQCLSA-N 314.385 2.355 30 50 DEEA Cc1nnc([C@H]2CN(c3c(C#N)cnc4ccccc34)CCO2)o1 376045749 XPOFIVYPCCKXIB-OAHLLOKOSA-N 321.340 2.376 30 50 DEEA C#CCCC1(CCNC(=O)C2CCN(CC(F)F)CC2)N=N1 2325891386 CNLMPQZVHNDLNS-UHFFFAOYSA-N 312.364 2.045 30 50 DEEA C#CCCC1(CCNC(=O)c2ccc(C(=O)O)c(F)c2)N=N1 2325900698 GFXYPMZQVCLZJX-UHFFFAOYSA-N 303.293 2.219 30 50 DEEA Cn1cc(COc2cccc(B3OC(C)(C)C(C)(C)O3)c2)cn1 238854102 MSZLFXWHWHLHJH-UHFFFAOYSA-N 314.194 2.298 30 50 DEEA COCc1cc(N2CCO[C@H](C#N)C2)c2cc(F)ccc2n1 357236604 KTDMGGFAWYUXKM-CYBMUJFWSA-N 301.321 2.249 30 50 DEEA CC(C)(O)C#Cc1ccc(C(=O)N2CCCn3cncc3C2)cc1 72172505 CXMIIVJVUWTRNY-UHFFFAOYSA-N 323.396 2.052 30 50 DEEA C=CC[C@]1(CO)CCCN(S(=O)(=O)c2cccc(F)c2)C1 91351082 GZQQCWQGFFSRKV-HNNXBMFYSA-N 313.394 2.165 30 50 DEEA CCC#CCN1CCC(CNC(=O)c2oc(C)nc2C)CC1 822523030 LVDZPZHPPJLXKL-UHFFFAOYSA-N 303.406 2.147 30 50 DEEA Cn1cncc1[C@H]1C[C@H](NC(=O)C2(C#N)CCCCC2)CCO1 276345377 QUNUTSLHJLWRQO-UKRRQHHQSA-N 316.405 2.230 30 50 DEEA Cn1ccnc1C[C@H]1CCCN(c2nc3ccccn3c2C#N)C1 302161275 JVMRRISQOGGASF-CQSZACIVSA-N 320.400 2.399 30 50 DEEA CN1CCN([C@@H]2CC=C(B3OC(C)(C)C(C)(C)O3)CC2)CC1 202530513 WEJDGISBYHJTQW-OAHLLOKOSA-N 306.259 2.344 30 50 DEEA CCN(CC(=O)O)C1CC(/N=C(/O)CCOc2ccccc2)C1 328642457 RBHNDTVYHGQEQG-UHFFFAOYSA-N 320.389 2.350 30 50 DEEA CO[C@H](C)/C(N)=N/O[C@@H](C)C(=O)N1c2ccccc2CC[C@H]1C 134220842 OZVOCUFSRLBPKN-UPJWGTAASA-N 319.405 2.067 30 50 DEEA COc1ccc(OCC(=O)O/N=C(\N)Cc2cccs2)cc1 13120117 PYPPMCKRUYFOPF-UHFFFAOYSA-N 320.370 2.194 30 50 DEEA Cn1cncc1[C@@H]1C[C@@H](/N=C(/O)NC(C2CC2)C2CC2)CCO1 328624753 KEBSAIQSDHPTMM-ZFWWWQNUSA-N 318.421 2.332 30 50 DEEA COc1ccc(OC)c([C@H](O)CNc2nc(C)ccc2C#N)c1 127723189 FRGCTRNWIIJRHK-OAHLLOKOSA-N 313.357 2.424 30 50 DEEA N#Cc1cc(N2CCC[C@H](c3cc[nH]n3)C2)cc(N)c1[N+](=O)[O-] 370578669 BNNNIPZKNYKTGD-JTQLQIEISA-N 312.333 2.156 30 50 DEEA C=CCn1nc(C)c(C(=O)N[C@@H](CC(=O)O)CC(C)C)c1C 426495585 IPCSXXMTGWONLE-CYBMUJFWSA-N 307.394 2.305 30 50 DEEA C=CCN1CC2(CCC1=O)CCN(C[C@@H]1CCCCO1)CC2 91745928 LZSDEAWIDMEERJ-INIZCTEOSA-N 306.450 2.446 30 50 DEEA C=C[C@@H](CC(=O)N(C)C1(C(=O)O)CC(OC)C1)c1ccccc1 1615587512 FYNUNSZRKRPOLV-UQHVZDHRSA-N 317.385 2.437 30 50 DEEA CCc1nnc([C@]23CCC[C@H]2CN(c2ncccc2C#N)C3)o1 912368730 UUOPTRROTNDKDL-GUYCJALGSA-N 309.373 2.457 30 50 DEEA C[C@@H]1[C@H]2C[C@@H]([C@H](S(=O)(=O)NC(C)(C)C)/C2=N/O)C1(C)C 105198551 RTTJPHZSHCNADL-IOXUXBMYSA-N 302.440 2.215 30 50 DEEA C=CCc1cc(C(=O)N2CC[C@H](CN(C)C)C2)ccc1OC 584889780 MQWDHAMZCXSPIP-CQSZACIVSA-N 302.418 2.447 30 50 DEEA C[C@H](OCc1ccc(F)cc1)C(=O)NCc1cncc(C#N)c1 1364171427 QXTYOMNLAKNCNV-LBPRGKRZSA-N 313.332 2.314 30 50 DEEA CC[C@@H](O)[C@H]1CCCCN1C(=O)CNc1ccc(C#N)cc1 585127354 YCHXTGIQBKHFQA-HZPDHXFCSA-N 301.390 2.122 30 50 DEEA COC(=O)c1ccccc1S(=O)(=O)/N=C(\O)c1ccccc1 206680 IGMUUIUQRRIODP-UHFFFAOYSA-N 319.338 2.167 30 50 DEEA O/C(=N/CCc1ccco1)N1CCC(O)(C(F)(F)F)CC1 330708622 QYTTXVARFNPCTO-UHFFFAOYSA-N 306.284 2.125 30 50 DEEA CNC(=O)[C@H]1CCC[C@H]1Nc1cc(C#N)c(Br)cn1 585092906 TZQKXLRJSDTHFJ-GXSJLCMTSA-N 323.194 2.042 30 50 DEEA N#Cc1cnn2c(=O)nc(S[C@@H]3CCC4(CCCC4)C3)[nH]c12 2325873498 JBTPCNNMFDSJIC-LLVKDONJSA-N 315.402 2.494 30 50 DEEA C#CCN1C(=O)[C@](O)(CC(=O)c2ccc(F)cc2)c2ccccc21 134994 KZDMXOUNWBMGRW-IBGZPJMESA-N 323.323 2.266 30 50 DEEA COc1cccc([C@H]2C(C(C)=O)=C(C)Nc3ncnn32)c1OC 4263248 IFKMYSMQHZCPEJ-AWEZNQCLSA-N 314.345 2.173 30 50 DEEA CC[C@@H](CNC(=O)N1CCO[C@@H](C#N)C1)Oc1ccccc1C 176910020 XJINDHVWXHVAKN-GJZGRUSLSA-N 317.389 2.086 30 50 DEEA CN(C)c1ccc([C@@H]2CCCN2Cc2cc(C#N)n(C)c2)nn1 886027419 XLHLHBVKNJOLOX-INIZCTEOSA-N 310.405 2.090 30 50 DEEA C=C(C)CSc1nc2nc(C)cc(C(=O)OC)c2c(=O)[nH]1 170022040 PEYBPOJNUKLAQJ-UHFFFAOYSA-N 305.359 2.081 30 50 DEEA O=C(N[C@H]1CCCC[C@@H]1O)C(F)(F)C(F)(F)C(F)(F)F 5480384 WCIZYAPQAVSMFT-WDSKDSINSA-N 311.197 2.239 30 50 DEEA C#CCOc1ccc(F)cc1NC(=O)NCC1(C)OCCCO1 192221405 GBNOHQIOCRNXTO-UHFFFAOYSA-N 322.336 2.112 30 50 DEEA CCOc1ccc(N/N=C2\C(=O)N(c3ccccc3)N=C2N)cc1 5686483 YVGAGFXNXZEIAS-HKWRFOASSA-N 323.356 2.172 30 50 DEEA C#CCC1(C(=O)OC)CCN(C(=O)C2CCC3(CC2)N=N3)CC1 2325890742 DHFMWLKQZOWACC-UHFFFAOYSA-N 317.389 2.144 30 50 DEEA N#Cc1ccnc(C(=O)N2C[C@@H](O)C[C@@H]2c2ccc(F)cc2)c1 348254895 GFXWSIUTJJNUEU-GOEBONIOSA-N 311.316 2.040 30 50 DEEA COC(=O)c1cc(S(=O)(=O)Nc2ccccc2C#N)c(C)o1 152711122 AODJGBPCOSIWJZ-UHFFFAOYSA-N 320.326 2.047 30 50 DEEA Oc1nc(=N/N=C/c2cccc(CC3CCC3)c2)nc2[nH][nH]cc1-2 1875269700 XVXAATPNTJJVCO-GIJQJNRQSA-N 322.372 2.221 30 50 DEEA CN([C@@H](CC(C)(C)C)C(=O)O)S(=O)(=O)c1ccccc1C#N 281984374 VGOFHBCGDXHWJN-LBPRGKRZSA-N 324.402 2.068 30 50 DEEA CC[C@@H](OC1CCCC1)C(=O)Nc1n[nH]c(C2CC2)c1C#N 580670572 YJILVVADCYOMGN-CYBMUJFWSA-N 302.378 2.835 30 50 DEEA C#CCCCC(=O)Nc1ccccc1C(=O)N=S(C)(C)=O 585086603 VRXQHZGHUUXVKJ-UHFFFAOYSA-N 306.387 2.296 30 50 DEEA CC(C)(C)O/C(O)=N/S(=O)(=O)c1ccccc1[N+](=O)[O-] 34619949 WAYBGHIVTXTUCZ-UHFFFAOYSA-N 302.308 2.013 30 50 DEEA in-vitro Cc1ccc(S(=O)(=O)Nc2nn(C)c(C)c2C#N)c(C)c1 585129650 QJBIRCNLCLTACT-UHFFFAOYSA-N 304.375 2.018 30 50 DEEA O=C(C[n+]1cccc(O)c1)Nc1ccc(Br)cc1 3209416 HMJRIJDCCOUTDL-UHFFFAOYSA-O 308.155 2.081 30 50 DEEA C=CCn1c(C)c(C(C)=O)c(N2CCN(C)CC2)nc1=S 4270443 PUWMPPJPJDXCFE-UHFFFAOYSA-N 306.435 2.061 30 50 DEEA CCOC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c2[nH]cnc2c1 170008486 YMEMJTQHBCIHRG-UHFFFAOYSA-N 316.166 2.039 30 50 DEEA C=CCCCc1cn([C@H]2CN(C(=O)c3ccc[nH]3)C[C@H]2C)nn1 1875323391 GWWXRSKVJYDCOV-CJNGLKHVSA-N 313.405 2.448 30 50 DEEA N#CC1(CS(=O)(=O)N2CCC[C@H](CC(F)(F)F)C2)CC1 331931631 GYSKXKJNSDLLSR-SNVBAGLBSA-N 310.341 2.284 30 50 DEEA COc1cccc(OC)c1C(=O)O/N=C(\N)c1cccc(C)c1 5065506 CHJUHXUGLXWRNA-UHFFFAOYSA-N 314.341 2.490 30 50 DEEA Sc1nnc(COc2ccccc2)n1/N=C/c1ccncc1 1306396 IPERPVOPRRYREB-LICLKQGHSA-N 311.370 2.423 30 50 DEEA C=CC[C@H](O)Cn1ccnc1-c1cc2ccccc2n(C)c1=O 1857688200 XDDUEDPEYBGURT-AWEZNQCLSA-N 309.369 2.339 30 50 DEEA N#C[C@@H](C(=O)N[C@@H]1CCCc2c(O)cccc21)C1CCNCC1 2325795472 HNRKWDAZLLEOBZ-HZPDHXFCSA-N 313.401 2.025 30 50 DEEA C[C@@H](Oc1cccc(Cl)c1)C(=O)O/N=C(\N)c1cccnc1 4978492 JBQVNWWLWBANOI-SNVBAGLBSA-N 319.748 2.366 30 50 DEEA COc1ccc(S(=O)(=O)/N=C2/C=CC(=O)C(C)=C2C)cc1 101028105 NFJUZUJPZBSEOT-PEZBUJJGSA-N 305.355 2.300 30 50 DEEA CC1(C)OB(c2cc(Cl)cn3c(C=O)cnc23)OC1(C)C 170005485 OOEXSLURCMAPOS-UHFFFAOYSA-N 306.558 2.099 30 50 DEEA N#CCNC(=O)[C@@H]1C[C@]12CCc1cc(Br)ccc12 253395669 OWTIWVSSOFUEKV-JSGCOSHPSA-N 305.175 2.293 30 50 DEEA CN1[C@H]2CC[C@@H]1c1c(nc(N)c(C#N)c1-c1cc(C#N)n(C)c1)C2 71775984 GZCMGIIREALSFG-XHDPSFHLSA-N 318.384 2.104 30 50 DEEA N#Cc1nc(Nc2cc(F)cc(F)c2)nc(N2CCCC2)n1 91695792 KJAODYSRWNHSKI-UHFFFAOYSA-N 302.288 2.365 30 50 DEEA Cc1cc(=N[C@@H]2CCC(=O)N[C@H]2c2ccccc2)[nH]cc1C#N 1875266046 VNHNPXTZQARLQV-QAPCUYQASA-N 306.369 2.115 30 50 DEEA CN(Cc1ccccn1)[C@@H]1CCCN(c2cnc(C#N)cn2)CC1 275469312 AKOXDYODBNMEGP-QGZVFWFLSA-N 322.416 2.234 30 50 DEEA CO[C@H]1C[C@H](c2nc(C)no2)N(Cc2cc(C#N)cs2)C1 190151065 LZWFNKCOHWXSLC-WCQYABFASA-N 304.375 2.273 30 50 DEEA Cc1cc(/C=N/NC(N)=S)c(C)n1-c1cccc([N+](=O)[O-])c1 1106083 ATGVRUPVMPBMGK-LZYBPNLTSA-N 317.374 2.169 30 50 DEEA CS(=O)(=O)N(CC[C@@H]1CCCCO1)c1cccc(C#N)c1 330823727 QHZWUROEMYGIQE-HNNXBMFYSA-N 308.403 2.283 30 50 DEEA Cn1cc(C#N)cc1C(=O)N(CC1CCC1)C[C@H]1CCCO1 215775786 HXTPKHGCDSLPGD-OAHLLOKOSA-N 301.390 2.318 30 50 DEEA C=CCc1cc(C(=O)N2C[C@@H]3CC[C@H](C2)[C@@H]3O)ccc1OC 222581071 GFNKNSHEZKGPDD-QLPKVWCKSA-N 301.386 2.267 30 50 DEEA COC(=O)c1ccc(/C=N/N=C2\C(=O)Nc3ccccc32)cc1 448572 YVCVYGYXFXVXBD-VCHYOVAHSA-N 307.309 2.249 30 50 DEEA O=C1Nc2ccccc2/C1=N/N1CCN(Cc2ccccc2)CC1 13564288 NTTJQAYVRFUMCJ-UHFFFAOYSA-N 320.396 2.161 30 50 DEEA CC1(C)OB(c2ccc(CO)cc2C(F)(F)F)OC1(C)C 170008093 BIZQWCCYLHTYNE-UHFFFAOYSA-N 302.101 2.497 30 50 DEEA Cc1cc(C#N)nc(NC[C@@H]2CCCN(c3ccccc3)C2)n1 367811619 DRBOLUYDZUISBD-HNNXBMFYSA-N 307.401 2.985 30 50 DEEA C=CCn1nc(-c2nccs2)nc1[C@H]1CCN(C2CC2)C1=O 1875341537 WXAKUUZYDGGDRV-LLVKDONJSA-N 315.402 2.066 30 50 DEEA CCn1nccc1[C@@H]1OCC[C@H]1CNCc1ccc(C#N)o1 275402642 COZHHMULTBJOFT-BLLLJJGKSA-N 300.362 2.235 30 50 DEEA C=C[C@H](C)ONC(=O)[C@@H](NC(=O)c1ccc(C)cc1)C(C)C 846541175 DTVAKCMXRPDGRU-ZFWWWQNUSA-N 304.390 2.372 30 50 DEEA N#CCc1nc2ccccn2c1-c1cccc(CN2CC(O)C2)c1 2325787250 NCVRNAGACMQDGX-UHFFFAOYSA-N 318.380 2.244 30 50 DEEA C[C@@H](C(=O)Nc1ccc(C#N)cc1)N1C(=O)c2ccccc2C1=O 3222375 MEPGRIRTCUOARN-NSHDSACASA-N 319.320 2.181 30 50 DEEA Cn1cc([C@H]2OCC[C@@H]2C(O)=Nc2cnc(C3CC3)nc2)cn1 328639734 XBDICPFRLAGITA-UONOGXRCSA-N 313.361 2.453 30 50 DEEA CS(=O)(=O)N(CC(=O)c1ccccc1)c1ccccc1C#N 43191103 YBVKYJBLLRRPKZ-UHFFFAOYSA-N 314.366 2.207 30 50 DEEA C=CCN(C)C(=O)N[C@H]1CCC(=O)N(C)[C@@H]1c1cccs1 195570713 STBZYFNDQAUUJM-FZMZJTMJSA-N 307.419 2.237 30 50 DEEA N#Cc1cccc(C(=O)N2CCC[C@]3(CCc4c[nH]nc43)C2)c1 1775982234 MQSUWLNVAHMFGN-SFHVURJKSA-N 306.369 2.402 30 50 DEEA Cc1c(CNCCCCN2C[C@H](C)O[C@@H](C)C2)cc(C#N)n1C 126820398 GLCBAAOAXUHOSM-GJZGRUSLSA-N 318.465 2.184 30 50 DEEA N=C(N)N/C(N)=N/c1cc(C(F)(F)F)cc(C(F)(F)F)c1 19616424 ZVDJMZRPCBCFRP-UHFFFAOYSA-N 313.205 2.153 30 50 DEEA in-vitro Cc1nc(N/C(O)=N/[C@H]2CCO[C@@H]2c2cnn(C)c2C)oc1C 328624448 JXGLYZZZIAQZCO-QWHCGFSZSA-N 319.365 2.189 30 50 DEEA CCn1nccc1[C@@H]1OCC[C@H]1/C(O)=N/[C@H](C)Cn1cccn1 328623510 JGHIQFIMEQVDEP-UMVBOHGHSA-N 317.393 2.222 30 50 DEEA C=CCn1ncc(CN2CCCC[C@@H]2CN2CCOCC2)c1C 216267522 FADWDXSZLUWOGQ-GOSISDBHSA-N 318.465 2.064 30 50 DEEA CN(C)C(=O)c1cc(-c2ccc3c(c2)CCN3CC#N)ccn1 685944953 KNWNEYAVSLPDFS-UHFFFAOYSA-N 306.369 2.336 30 50 DEEA Cn1cncc1CN[C@@H]1CCCN(c2ccc(C#N)cc2F)C1 109351776 ZNNDIULKQJYGTF-CQSZACIVSA-N 313.380 2.189 30 50 DEEA CC1(C)OB(c2cc(Br)cnc2F)OC1(C)C 169745955 LSBZMTVRIRYRDL-UHFFFAOYSA-N 301.952 2.282 30 50 DEEA Cc1nc2n(n1)CCC[C@@H]2NC(=O)C1(c2cccc(C#N)c2)CC1 435268628 NMGCUJNAHUGVIZ-HNNXBMFYSA-N 321.384 2.141 30 50 DEEA C#CCCC1(CCNC(=O)Cc2ccc3oc(O)nc3c2)N=N1 2325887365 KQMHRLNKABQFEW-UHFFFAOYSA-N 312.329 2.158 30 50 DEEA C#CCCC1(CCNC(=O)c2ccc(CCC(=O)O)cc2)N=N1 2325900596 BHGJDWDPJAXXNP-UHFFFAOYSA-N 313.357 2.399 30 50 DEEA Cc1cc(C#N)ccc1C(=O)N[C@H]1CCO[C@@H]1c1cnn(C)c1C 328612097 NYFNTJPPVSODGY-DLBZAZTESA-N 324.384 2.169 30 50 DEEA C[C@]1(O)CCCC[C@H]1[C@@H]1CCCN1C(=O)c1ccnc(C#N)c1 285438322 ISOGYEXHRMNCQU-BQFCYCMXSA-N 313.401 2.499 30 50 DEEA COc1ccccc1-n1ncc(C(=O)N2CC(C)(C#N)C2)c1C 282231536 HMCNENBJNAAKIO-UHFFFAOYSA-N 310.357 2.175 30 50 DEEA C#CCCCC(=O)Nc1cc(N2CCOCC2)ccc1[N+](=O)[O-] 585125932 JABMDLMFDDTUBT-UHFFFAOYSA-N 317.345 2.173 30 50 DEEA N#Cc1c(N)c(C#N)c(-c2ccccc2)c2c1CS(=O)(=O)CC2 1775971555 VCEHMHUNKMNZRL-UHFFFAOYSA-N 323.377 2.150 30 50 DEEA CC1=C(C)[C@]2(C#N)C(=O)NC(=N)[C@@]2(C#N)[C@@H](c2ccccc2)O1 257540557 TUCAPZCZYZQFTN-KBRIMQKVSA-N 306.325 2.179 30 50 DEEA CCCOC(=O)CSc1nc(N)c(C#N)c(CC)c1C#N 20840747 JIACCBPHLFVRNF-UHFFFAOYSA-N 304.375 2.015 30 50 DEEA CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2C#N)cc1 125494 QLJOZUMRMDNDSH-UHFFFAOYSA-N 315.354 2.317 30 50 DEEA C[C@@H]1CN(C2=C(Cl)C(=O)c3ccccc3C2=O)N[C@@H](C)O1 2165623 XBKAWMMMRUDUDV-RKDXNWHRSA-N 306.749 2.087 30 50 DEEA CCCc1n(C)c(=O)c2ccccc2[n+]1CC(=O)C(C)(C)C 2546640 PPLJXXYTDBIYQB-UHFFFAOYSA-N 301.410 2.394 30 50 DEEA Cc1ccc([C@@H](CNC(=O)Nc2ccc(C#N)nc2)N(C)C)o1 96159848 BXOLELYALVWCPE-CQSZACIVSA-N 313.361 2.279 30 50 DEEA CC(C)(NCc1nc(=N)c(C#N)c[nH]1)c1nc2ccccc2s1 1875344993 RCKZQCXNFWITSN-UHFFFAOYSA-N 324.413 2.395 30 50 DEEA CC(C)[C@@H]1N(C)C[C@]12C[C@@H](O)[C@H](NCc1ccc(C#N)cc1)C2 888097223 FHFUNDWAQDRDSU-YRXWBPOGSA-N 313.445 2.128 30 50 DEEA N#Cc1cc(CN2CCN3[C@@H](c4ccccc4)COC[C@H]3C2)c[nH]1 1875246112 IPDAVJHUAWBASD-RTBURBONSA-N 322.412 2.144 30 50 DEEA CCCNC(=O)C1CN(c2ccc(Br)cc2C#N)C1 592745894 KRTJUQHTLHHVOD-UHFFFAOYSA-N 322.206 2.283 30 50 DEEA C#CCCC1(CCNC(=O)c2nc([C@H](C)N)sc2C)N=N1 2325901231 YYEJQVTWRKEQKL-VIFPVBQESA-N 305.407 2.167 30 50 DEEA N#C[C@@H]1N(C(=O)c2ccc(F)cn2)CCC[C@]12CCCCO2 328695314 CZQNTYWAMJLXCI-GOEBONIOSA-N 303.337 2.288 30 50 DEEA CC1(C)OB(c2cc(N)c(N)cc2OC(F)(F)F)OC1(C)C 170004881 BPWPNPLPMYDLBC-UHFFFAOYSA-N 318.104 2.049 30 50 DEEA COC(=O)c1cc(C(=O)NC2(c3cccc(C#N)c3)CC2)cn1C 343339202 JMNPRRRLOQSXPV-UHFFFAOYSA-N 323.352 2.102 30 50 DEEA Cc1c(/C=C/C(=O)c2cc3ccc(O)cc3oc2=O)cnn1C 390834911 QQICCQWJFTZKMC-GQCTYLIASA-N 310.309 2.437 30 50 DEEA N#CC1(c2ccccc2)CCN(CC[C@@H]2COCCO2)CC1 1800414980 ZISJMQYSGQMNIS-QGZVFWFLSA-N 300.402 2.349 30 50 DEEA C[C@@H](CC#N)N(C)C(=O)C(=O)Nc1cccc(Br)c1 132269540 NPOSYYNWFMINLM-VIFPVBQESA-N 324.178 2.148 30 50 DEEA CO[C@@H]1CC[C@@H]1CC(=O)N1CCN(c2ccc(C#N)cc2)CC1 2325804826 UUDPENWIHLZMLJ-NVXWUHKLSA-N 313.401 2.022 30 50 DEEA CCn1nccc1[C@@H]1OCC[C@H]1/C(O)=N/CCn1cc(C)cn1 328631287 QTZJCMOWEVYZAJ-UKRRQHHQSA-N 317.393 2.142 30 50 DEEA N#CC1(NC(=O)[C@@H]2[C@H]3CCCC[C@H]32)CCC2(CC1)OCCO2 252514930 FHCMQDHVXQGLHS-WDNDVIMCSA-N 304.390 2.118 30 50 DEEA C[C@]1(O)CCOC[C@@H]1[C@@H]1CCCN1Cc1cc(F)ccc1C#N 285001673 YHCLNVIZYPSXMI-SQNIBIBYSA-N 318.392 2.449 30 50 DEEA Cc1cc(C#N)c(NCCCN2CCC[C@@H](CO)C2)nc1C 670455252 RLIZPSLYIQQAGB-OAHLLOKOSA-N 302.422 2.076 30 50 DEEA C#CCCC1(CCC(=O)NCc2nccc(C(F)F)n2)N=N1 952880970 MZSDFKAQAFXIFO-UHFFFAOYSA-N 307.304 2.386 30 50 DEEA C=C[C@@H](O)C(=O)N1CCC(c2nccc(-c3ccccc3)n2)CC1 1775960314 FMSVIFZOSQKPHG-QGZVFWFLSA-N 323.396 2.397 30 50 DEEA CCO[C@@H]1C[C@](CO)(NCc2ccc(C#N)cc2F)C1(C)C 186579907 IZFTVVCVCSFWQG-NVXWUHKLSA-N 306.381 2.353 30 50 DEEA Cc1cnc(CC/N=C(/O)c2cn(C)nc2[C@H]2CCOC2)s1 328628145 NJSSSJMAWMQZLP-NSHDSACASA-N 320.418 2.236 30 50 DEEA C#CCCC1(CCC(=O)Nc2cccc(Cc3nn[nH]n3)c2)N=N1 2325894831 RZVWEJSXUYAPJH-UHFFFAOYSA-N 323.360 2.085 30 50 DEEA C=CCOC(=O)c1ccccc1C(=O)n1nnc2ccccc21 3127775 TXPPRTLJETZCDG-UHFFFAOYSA-N 307.309 2.463 30 50 DEEA CCc1nc(C)c(-c2c(C#N)c(N)nc3c2N2CCC3CC2)[nH]1 102400665 AIEXIMZPYHZNJC-UHFFFAOYSA-N 308.389 2.494 30 50 DEEA C=CCc1cc(C)ccc1OCCOCCN1CCN(C)CC1 20118452 CWSJKSXIQBCUPS-UHFFFAOYSA-N 318.461 2.366 30 50 DEEA Cn1cc(C#N)cc1C(=O)N[C@@H](c1cccnc1)C(F)(F)F 216392821 BZQMGWQYXNHDMR-LBPRGKRZSA-N 308.263 2.325 30 50 DEEA CN(Cc1ncccn1)[C@H]1CCN(c2cccc(F)c2C#N)C1 275682843 MCWQVVSTMOGZQT-ZDUSSCGKSA-N 311.364 2.198 30 50 DEEA C=CCOc1cccnc1C(=O)Nc1nc(C(C)C)nn1C 170591746 PUXSMSKROIIDPN-UHFFFAOYSA-N 301.350 2.151 30 50 DEEA Cc1nc(N2CCc3c(cnc(C)c3C#N)C2)c2[nH]ccc2n1 1857681866 PJOHTECVSPMPLK-UHFFFAOYSA-N 304.357 2.404 30 50 DEEA C#CCCC1(CCNC(=O)Cc2ccc(-c3nnco3)cc2)N=N1 2325901228 YQHOMNMDKTWYMT-UHFFFAOYSA-N 323.356 2.361 30 50 DEEA CC(=O)N1CCC(C(=O)Nc2sc3c(c2C#N)CCC3)CC1 6730994 YYECMWOKNKJAMW-UHFFFAOYSA-N 317.414 2.305 30 50 DEEA CCCN1CCC[C@@H]1/C(O)=N/[C@@H]1CN(c2ccc(F)cc2)C1=O 329870475 BQOYQEYTVFTCRL-HUUCEWRRSA-N 319.380 2.372 30 50 DEEA C=CCCS(=O)(=O)N1CCC[C@H](c2noc(C3CC3)n2)C1 253431268 QWPRHWIXXWIHMG-LBPRGKRZSA-N 311.407 2.032 30 50 DEEA C=CCn1c(SC[C@@H]2CCCOC2)nnc1C1CCNCC1 426535958 VNQXPRRMTUJPCR-CYBMUJFWSA-N 322.478 2.450 30 50 DEEA C=C(C)COc1ccc(NC(=O)N2CCN(C)C(=O)[C@H]2C)cc1 96154062 YKFJIEAXNYHLHP-CYBMUJFWSA-N 317.389 2.336 30 50 DEEA CN(C)[C@@H]1CCc2ccccc2N(C(=O)c2ccc(C#N)cn2)C1 585122433 FPAGPZHFHYEBET-MRXNPFEDSA-N 320.396 2.476 30 50 DEEA COc1ccc(-n2cc(C(=O)Nc3ccccc3C#N)nn2)cc1 1349136131 ZLSSCNKDWOKGQY-UHFFFAOYSA-N 319.324 2.400 30 50 DEEA C=CCN1CCN(Cc2cccc(Cn3cccn3)c2)CCC1=O 1506398630 VAGBLKXXEYCATH-UHFFFAOYSA-N 324.428 2.152 30 50 DEEA CN(C)/C=N/c1ccc(S(=O)(=O)N(C)c2nccs2)cc1 4313407 YQMUNYGYFTVTIM-XNTDXEJSSA-N 324.431 2.190 30 50 DEEA N#C[C@@H]1CCC2(CCOCC2)[C@H]1N[C@@H]1CC[C@@H]2[C@H]3OCC[C@H]3[C@@H]21 2325794707 NZEFAHPKVUYZSF-XTBALEFGSA-N 316.445 2.488 30 50 DEEA C#CCCC1(CCNC(=O)C[C@@H](N)c2ccc(F)cc2F)N=N1 2325900978 PIMLNEFGMZPFNI-CQSZACIVSA-N 320.343 2.437 30 50 DEEA C=C(C)COc1ccc(C(=O)NCc2noc(COC)n2)cc1 55183429 WPLCLZVYRCXRKE-UHFFFAOYSA-N 317.345 2.101 30 50 DEEA CC(C)=CCN1CCN(CC#Cc2ccccc2)C[C@H]1CCO 104515599 AVQFTPFWZBDFOL-HXUWFJFHSA-N 312.457 2.373 30 50 DEEA CC(C)Oc1cncc(/C(O)=N/C(C)(C)CN2CCOCC2)c1 331358068 USEKXQSRMUKGEY-UHFFFAOYSA-N 321.421 2.284 30 50 DEEA Cc1noc([C@H]2CN(c3ccc(C#N)c(Cl)c3)CCN2C)n1 284675476 WVNLZWAGYRZMRQ-CQSZACIVSA-N 317.780 2.396 30 50 DEEA CC#CC(=O)N[C@H](CCC)C(=O)N(C)Cc1ccccc1F 1875379779 WTABMMQVPTZDSA-OAHLLOKOSA-N 304.365 2.092 30 50 DEEA CC(=O)N1CCO[C@H]2CCN(c3ccc(C#N)c(Cl)c3)C[C@H]21 886031086 MBFDACVSLRRDJL-CVEARBPZSA-N 319.792 2.038 30 50 DEEA C#CCCC1(CCC(=O)N2CC[C@H](C(=O)O)[C@@H]3CCC[C@H]32)N=N1 1616030924 HNSIXSHRZOIQHG-MELADBBJSA-N 317.389 2.444 30 50 DEEA C[C@@](C#N)(NC(=O)CN(C[C@H]1CCCO1)C1CCCC1)C1CC1 247534369 ONLLNZBSUUKRFP-AEFFLSMTSA-N 319.449 2.218 30 50 DEEA C=CC[C@@]1(CO)CCCN(C2CCN(C(=O)C3CCC3)CC2)C1 91616565 VYJPBQMUXYNRMT-LJQANCHMSA-N 320.477 2.428 30 50 DEEA N#Cc1ncccc1-c1cccc(C(=O)N2CCC[C@H]2CO)c1 299782967 XYBFQJUVZPSQGK-HNNXBMFYSA-N 307.353 2.217 30 50 DEEA N#Cc1cccc(CN2CCC[C@@H](CNC(=O)c3ccon3)C2)c1 952974240 ZABRAORTCKHVET-INIZCTEOSA-N 324.384 2.188 30 50 DEEA COC1(c2noc(-c3nc(O)c(C#N)cc3C)n2)CCCC1 1775993404 QDHBNNTZFRHCOV-UHFFFAOYSA-N 300.318 2.433 30 50 DEEA C=C(C)C[C@@H](C)C(=O)N1CCN(c2cncc(OC)c2)CC1 585129078 XFFAWXWWBQFJKC-CQSZACIVSA-N 303.406 2.341 30 50 DEEA C#CCCC1(CCNC(=O)C[C@@H](N)c2cccc(F)c2)N=N1 2325900817 KJJOJPZPYXTABK-CQSZACIVSA-N 302.353 2.297 30 50 DEEA C=CCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc([N+](=O)[O-])cc1 444125 IKDNVSPPMADBKB-CYBMUJFWSA-N 302.286 2.065 30 50 DEEA N#Cc1cc(CN2CCOC[C@@H]2[C@@H]2CCC[C@@H]2O)ccc1F 284699596 GHXIUFSSSHUGLR-UAGQMJEPSA-N 304.365 2.059 30 50 DEEA C[C@]1(O)CCOC[C@H]1[C@H]1CCCN1c1cccc(F)c1C#N 284524945 JGZVRQHKBDUMST-XKQJLSEDSA-N 304.365 2.454 30 50 DEEA CCn1nc(C)c(/C=C/C(=O)c2c(O)cc(C)oc2=O)c1C 20607126 NWTPDUKWLQKFDL-VOTSOKGWSA-N 302.330 2.383 30 50 DEEA COC(=O)[C@@H]1CCN(C(=O)/C=C/c2cccc(C#N)c2)C[C@@H]1C 187886159 NGMPERDVEIULPO-JQBOLYQISA-N 312.369 2.229 30 50 DEEA Cc1nnc(N[C@H]2CCN(c3ncccc3F)C2)c(C#N)c1C 301562897 LDZLVFPRJDHIDF-LBPRGKRZSA-N 312.352 2.190 30 50 DEEA C=C1C[C@@H]2CC[C@H](C1)N2C[C@@H](O)COc1ccc(C(=O)O)cc1 659801864 LLESHWMPXQKPJO-OWCLPIDISA-N 317.385 2.308 30 50 DEEA CC(C)CN1CCN(CC#Cc2ccccc2)C[C@@H]1CCO 22933559 OHWKCBKWYJNOHB-IBGZPJMESA-N 300.446 2.063 30 50 DEEA COc1cc(-c2cc([C@@H]3CCOC3)c(C#N)c(N)n2)ccc1O 67714414 QPZXFKMRIJNRRY-LLVKDONJSA-N 311.341 2.421 30 50 DEEA 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