smiles stringlengths 11 107 | zinc_id int64 1.05k 2.36B | inchikey stringlengths 27 27 | mwt float64 250 567 | logp float64 -0.5 6.52 | reactive int64 0 0 | purchasable int64 10 10 | tranche_name stringclasses 1 value | features stringclasses 12 values | canonsmiles stringlengths 11 110 | isSmilesEqual bool 2 classes | generic_scaffold stringlengths 11 55 | scaffold stringlengths 0 52 | rdkit_WT float64 250 567 | rdkit_MR float64 32.9 152 | rdkit_LogP float64 -0.5 6.52 | rdkit_HA float64 0 10 | rdkit_HD float64 0 6 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CCOCCN1CCN(CCOC(C)C)C[C@@H]1C | 105,834,997 | NYZMODOPCRBDDD-AWEZNQCLSA-N | 258.406 | 1.454 | 0 | 10 | CDAE | null | CCOCCN1CCN(CCOC(C)C)C[C@@H]1C | true | CCCCCC1CCC(CCCC(C)C)CC1C | C1CNCCN1 | 258.406 | 75.056 | 1.454 | 4 | 0 |
COC1([C@H](NN)C2CCCCCC2)CCOCC1 | 125,711,647 | LVVJYSOWCXAUFZ-CYBMUJFWSA-N | 256.39 | 1.984 | 0 | 10 | CDAE | null | COC1([C@H](NN)C2CCCCCC2)CCOCC1 | true | CCC(C1CCCCCC1)C1(CC)CCCCC1 | C1CCCC(CC2CCOCC2)CC1 | 256.39 | 72.0961 | 1.9843 | 4 | 2 |
COC(=O)[C@@H]1C[C@@H]1CNC(=O)c1ccc2c(c1)C[C@@H](C)O2 | 894,993,715 | KQVYMBQWSPTYFH-OASPWFOLSA-N | 289.331 | 1.549 | 0 | 10 | CDAE | null | COC(=O)[C@@H]1C[C@@H]1CNC(=O)c1ccc2c(c1)C[C@@H](C)O2 | true | CCC(C)C1CC1CCC(C)C1CCC2CC(C)CC2C1 | O=C(NCC1CC1)c1ccc2c(c1)CCO2 | 289.331 | 76.1822 | 1.5489 | 4 | 1 |
COC(=O)[C@H](N[C@@H]1CCCNC12CCC2)C(C)C | 2,076,735,221 | PSSQMUNIGPSDFK-VXGBXAGGSA-N | 254.374 | 1.448 | 0 | 10 | CDAE | null | COC(=O)[C@H](N[C@@H]1CCCNC12CCC2)C(C)C | true | CCC(C)C(CC1CCCCC12CCC2)C(C)C | C1CCC2(CCC2)NC1 | 254.374 | 71.3844 | 1.4483 | 4 | 2 |
CC[C@@H]1[C@H](CO)CCN1CC(=O)N(CC)C1=CCCC1 | 385,750,082 | WEBCZTGSBXCIFA-DZGCQCFKSA-N | 280.412 | 1.996 | 0 | 10 | CDAE | null | CC[C@@H]1[C@H](CO)CCN1CC(=O)N(CC)C1=CCCC1 | true | CCC1CCC(CC(C)C(CC)C2CCCC2)C1CC | O=C(CN1CCCC1)NC1=CCCC1 | 280.412 | 80.1658 | 1.9955 | 3 | 1 |
COCC(=O)N[C@@H]1CC[C@@H]2CN(C(=O)C3CCC3)C[C@@H]2C1 | 1,487,355,619 | APAKOXJBKWGNPQ-HZSPNIEDSA-N | 294.395 | 1.176 | 0 | 10 | CDAE | null | COCC(=O)N[C@@H]1CC[C@@H]2CN(C(=O)C3CCC3)C[C@@H]2C1 | true | CCCC(C)CC1CCC2CC(C(C)C3CCC3)CC2C1 | O=C(C1CCC1)N1CC2CCCCC2C1 | 294.395 | 78.5587 | 1.1762 | 3 | 1 |
NC(=S)c1ccc(CN2C[C@H]3[C@H](O)C[C@H]3C2)cc1F | 2,095,040,284 | LRCCLILAXGDHPP-UFGOTCBOSA-N | 280.368 | 1.273 | 0 | 10 | CDAE | null | NC(=S)c1ccc(CN2C[C@@H]3C[C@@H](O)[C@@H]3C2)cc1F | false | CC(C)C1CCC(CC2CC3CC(C)C3C2)CC1C | c1ccc(CN2CC3CCC3C2)cc1 | 280.368 | 75.1682 | 1.2725 | 3 | 2 |
C[C@H](C(=O)O)[C@H](C)C(=O)NC[C@H]1CCOCC12CCC2 | 2,189,764,024 | RDPJHROBOSGWGZ-SDDRHHMPSA-N | 283.368 | 1.666 | 0 | 10 | CDAE | null | C[C@H](C(=O)O)[C@H](C)C(=O)NC[C@H]1CCOCC12CCC2 | true | CC(C)C(C)C(C)C(C)CCC1CCCCC12CCC2 | C1COCC2(C1)CCC2 | 283.368 | 74.1835 | 1.6662 | 3 | 2 |
CN[C@H](c1ncc[nH]1)[C@H](O)C1(NC(=O)OC(C)(C)C)CC1 | 1,934,400,698 | HIZPGWHTDCRDLE-UWVGGRQHSA-N | 296.371 | 1.088 | 0 | 10 | CDAE | null | CN[C@H](c1ncc[nH]1)[C@H](O)C1(NC(=O)OC(C)(C)C)CC1 | true | CCC(C1CCCC1)C(C)C1(CC(C)CC(C)(C)C)CC1 | c1c[nH]c(CCC2CC2)n1 | 296.371 | 77.7299 | 1.0884 | 5 | 4 |
C[C@]1(CO)C[C@H](O)CN1[C@@H](CN)c1ccc(Cl)cc1 | 698,152,510 | RIOFFIYFVPWEFZ-MELADBBJSA-N | 284.787 | 1.157 | 0 | 10 | CDAE | null | C[C@]1(CO)C[C@H](O)CN1[C@@H](CN)c1ccc(Cl)cc1 | true | CCC(C1CCC(C)CC1)C1CC(C)CC1(C)CC | c1ccc(CN2CCCC2)cc1 | 284.787 | 76.068 | 1.1574 | 4 | 3 |
CN[C@H](c1c(C)cnn1C)[C@@]1(O)C[C@@H]2CCC[C@@H]2C1 | 2,099,994,050 | SLUTVUBHQPQBKI-OSRDXIQISA-N | 263.385 | 1.93 | 0 | 10 | CDAE | null | CN[C@H](c1c(C)cnn1C)[C@]1(O)C[C@H]2CCC[C@H]2C1 | false | CCC(C1C(C)CCC1C)C1(C)CC2CCCC2C1 | c1cc(CC2CC3CCCC3C2)[nH]n1 | 263.385 | 74.7605 | 1.93022 | 4 | 2 |
Cc1nc(NN)nc(N[C@@H]2CCc3ccccc3C2)n1 | 694,033,026 | WVLWLXXQQNFBMT-GFCCVEGCSA-N | 270.34 | 1.435 | 0 | 10 | CDAE | null | Cc1nc(NN)nc(N[C@@H]2CCc3ccccc3C2)n1 | true | CCC1CC(C)CC(CC2CCC3CCCCC3C2)C1 | c1ccc2c(c1)CCC(Nc1ncncn1)C2 | 270.34 | 78.2518 | 1.43502 | 6 | 3 |
NC[C@]1(Oc2nccc3nsnc23)C[C@@H]2CCC[C@@H]21 | 1,890,988,414 | UIFNIKPJHBXXEB-MWODSPESSA-N | 276.365 | 1.983 | 0 | 10 | CDAE | null | NC[C@]1(Oc2nccc3nsnc23)C[C@@H]2CCC[C@@H]21 | true | CCC1(CC2CCCC3CCCC32)CC2CCCC21 | c1cc2nsnc2c(OC2CC3CCCC32)n1 | 276.365 | 73.0714 | 1.9826 | 6 | 1 |
CN[C@@H](c1ccccc1S(C)(=O)=O)c1ncoc1C | 2,104,066,378 | LKDUVKJJVLNIIU-ZDUSSCGKSA-N | 280.349 | 1.695 | 0 | 10 | CDAE | null | CN[C@@H](c1ccccc1S(C)(=O)=O)c1ncoc1C | true | CCC(C1CCCC1C)C1CCCCC1C(C)(C)C | c1ccc(Cc2cocn2)cc1 | 280.349 | 71.6945 | 1.69532 | 5 | 1 |
Cc1cccn(CC(=O)Nc2ccccc2F)c1=O | 49,750,324 | XKXQVVGQQYLQHR-UHFFFAOYSA-N | 260.268 | 1.935 | 0 | 10 | CDAE | null | Cc1cccn(CC(=O)Nc2ccccc2F)c1=O | true | CC(CC1CCCCC1C)CC1CCCC(C)C1C | O=C(Cn1ccccc1=O)Nc1ccccc1 | 260.268 | 70.4687 | 1.93452 | 3 | 1 |
CCCCC(=O)N(C)C1CN(C(=O)COCCC)C1 | 1,722,124,888 | JVZXXMQEOFAMOY-UHFFFAOYSA-N | 270.373 | 1.272 | 0 | 10 | CDAE | null | CCCCC(=O)N(C)C1CN(C(=O)COCCC)C1 | true | CCCCCC(C)C1CC(C(C)C(C)CCCC)C1 | C1CNC1 | 270.373 | 73.773 | 1.2724 | 3 | 0 |
CO[C@H](CCO)CN1C(=O)[C@@H]2CC[C@](C)(C1=O)C2(C)C | 2,355,085,221 | PBUXUYZVWXMXKO-JRPNMDOOSA-N | 283.368 | 1.195 | 0 | 10 | CDAE | null | CO[C@H](CCO)CN1C(=O)[C@@H]2CC[C@](C)(C1=O)C2(C)C | true | CCCC(CC)CC1C(C)C2CCC(C)(C1C)C2(C)C | O=C1NC(=O)C2CCC1C2 | 283.368 | 73.8318 | 1.1951 | 4 | 1 |
C[C@@H](Oc1ccccc1Cl)C(=O)Nc1n[nH]c(CN)n1 | 1,876,381,460 | BLKAALPTCNFVKQ-SSDOTTSWSA-N | 295.73 | 1.323 | 0 | 10 | CDAE | null | C[C@@H](Oc1ccccc1Cl)C(=O)Nc1n[nH]c(CN)n1 | true | CCC1CCC(CC(C)C(C)CC2CCCCC2C)C1 | O=C(COc1ccccc1)Nc1nc[nH]n1 | 295.73 | 74.4458 | 1.3228 | 5 | 3 |
C[C@@H]1SC[C@H](C(=O)O)N1C(=O)N[C@@]12C=C[C@@H](CC1)C2 | 2,112,784,126 | PZMLSRYUCJFYJY-XHSYRHOGSA-N | 282.365 | 1.653 | 0 | 10 | CDAE | null | C[C@@H]1SC[C@H](C(=O)O)N1C(=O)N[C@@]12C=C[C@@H](CC1)C2 | true | CC(C)C1CCC(C)C1C(C)CC12CCC(CC1)C2 | O=C(NC12C=CC(CC1)C2)N1CCSC1 | 282.365 | 72.9265 | 1.6527 | 3 | 2 |
Cc1c[nH]c(=N)cc1N[C@]12CCC[C@@H]1CS(=O)(=O)C2 | 2,137,241,742 | BQFQHAZPGBTYTB-MFKMUULPSA-N | 281.381 | 1.182 | 0 | 10 | CDAE | null | Cc1c[nH]c(=N)cc1N[C@]12CCC[C@@H]1CS(=O)(=O)C2 | true | CC1CCC(C)C(CC23CCCC2CC(C)(C)C3)C1 | N=c1cc(NC23CCCC2CS(=O)(=O)C3)cc[nH]1 | 281.381 | 73.7329 | 1.18179 | 4 | 3 |
C[C@H]1Cc2ccccc2[C@@H]1NC1CN(S(C)(=O)=O)C1 | 2,129,027,520 | INEBCWUHQLNNIM-IINYFYTJSA-N | 280.393 | 1.153 | 0 | 10 | CDAE | null | C[C@H]1Cc2ccccc2[C@@H]1NC1CN(S(C)(=O)=O)C1 | true | CC1CC2CCCCC2C1CC1CC(C(C)(C)C)C1 | c1ccc2c(c1)CCC2NC1CNC1 | 280.393 | 75.3915 | 1.1533 | 3 | 1 |
CC(C)(F)[C@@H](N)CN1CCO[C@@H](C(F)(F)F)C1 | 2,005,915,954 | KPMVQZASXCRBHQ-JGVFFNPUSA-N | 258.259 | 1.325 | 0 | 10 | CDAE | null | CC(C)(F)[C@@H](N)CN1CCO[C@@H](C(F)(F)F)C1 | true | CC(CC1CCCC(C(C)(C)C)C1)C(C)(C)C | C1COCCN1 | 258.259 | 55.3974 | 1.3249 | 3 | 1 |
CCOC(=O)NCCC(=O)O[C@@H]1[C@H]2CCCO[C@H]2C1(C)C | 492,026,794 | WJLAQGJSLXHXNV-CYZMBNFOSA-N | 299.367 | 1.869 | 0 | 10 | CDAE | null | CCOC(=O)NCCC(=O)O[C@@H]1[C@H]2CCCO[C@H]2C1(C)C | true | CCCC(C)CCCC(C)CC1C2CCCCC2C1(C)C | C1COC2CCC2C1 | 299.367 | 75.7667 | 1.8694 | 5 | 1 |
C[C@H]1C[C@H]1N(CCO)c1cn(C)nc1OC(F)F | 2,317,201,944 | DCUVCLCEKNCWIO-JGVFFNPUSA-N | 261.272 | 1.229 | 0 | 10 | CDAE | null | C[C@H]1C[C@H]1N(CCO)c1cn(C)nc1OC(F)F | true | CCCC(C1CC1C)C1CC(C)CC1CC(C)C | c1n[nH]cc1NC1CC1 | 261.272 | 61.8408 | 1.2286 | 5 | 1 |
CC[C@@H]1CCN([C@@H]2COC(C)(C)[C@@H]2OC)C[C@@H](C)CN1 | 2,199,507,305 | SUOINWWGRHIEEC-GBJTYRQASA-N | 284.444 | 1.889 | 0 | 10 | CDAE | null | CC[C@@H]1CCN([C@@H]2COC(C)(C)[C@@H]2OC)C[C@@H](C)CN1 | true | CCC1CCC(C)CC(C2CCC(C)(C)C2CC)CC1 | C1CNCCCN(C2CCOC2)C1 | 284.444 | 82.0517 | 1.8888 | 4 | 1 |
CC(=O)NC1CC(CNC(=O)CCc2ccccc2)C1 | 1,426,311,926 | ZPFORJYIISCJCP-UHFFFAOYSA-N | 274.364 | 1.65 | 0 | 10 | CDAE | null | CC(=O)NC1CC(CNC(=O)CCc2ccccc2)C1 | true | CC(C)CC1CC(CCC(C)CCC2CCCCC2)C1 | O=C(CCc1ccccc1)NCC1CCC1 | 274.364 | 78.1014 | 1.6501 | 2 | 2 |
CN(C[C@@H]1CC12CCC2)[C@]1(CN)C[C@@H]2OCC[C@H]21 | 2,069,248,351 | NOKVIBJFDJRJHK-XFMPKHEZSA-N | 250.386 | 1.615 | 0 | 10 | CDAE | null | CN(C[C@@H]1CC12CCC2)[C@]1(CN)C[C@@H]2OCC[C@H]21 | true | CCC1(C(C)CC2CC23CCC3)CC2CCCC21 | C1CC2(C1)CC2CNC1CC2OCCC12 | 250.386 | 71.2704 | 1.6147 | 3 | 1 |
CO[C@H]1C=CCN(CCS(=O)(=O)C2CCCC2)C1 | 2,046,448,068 | CPEHKANVACZMRR-LBPRGKRZSA-N | 273.398 | 1.231 | 0 | 10 | CDAE | null | CO[C@H]1C=CCN(CCS(=O)(=O)C2CCCC2)C1 | true | CCC1CCCC(CCC(C)(C)C2CCCC2)C1 | O=S(=O)(CCN1CC=CCC1)C1CCCC1 | 273.398 | 72.4198 | 1.2306 | 4 | 0 |
CCn1nc(C)cc1CN[C@H]1CCN(C)C2(CC2)C1 | 2,111,186,496 | XIPYVNSJWMYSCK-ZDUSSCGKSA-N | 262.401 | 1.928 | 0 | 10 | CDAE | null | CCn1nc(C)cc1CN[C@H]1CCN(C)C2(CC2)C1 | true | CCC1CC(C)CC1CCC1CCC(C)C2(CC2)C1 | c1cc(CNC2CCNC3(CC3)C2)[nH]n1 | 262.401 | 77.0947 | 1.92782 | 4 | 1 |
C[C@H]1OCC[C@@H]1CN(C)c1ncc(Cl)c(=N)[nH]1 | 2,214,578,050 | CONNIJWVXAPZFP-HTQZYQBOSA-N | 256.737 | 1.404 | 0 | 10 | CDAE | null | C[C@H]1OCC[C@@H]1CN(C)c1ncc(Cl)c(=N)[nH]1 | true | CC1CCC(C(C)CC2CCCC2C)CC1C | N=c1ccnc(NCC2CCOC2)[nH]1 | 256.737 | 66.2434 | 1.40377 | 4 | 2 |
CN(C[C@@H]1COCCO1)[C@H]1CO[C@@H](C(C)(C)C)C1 | 2,065,856,837 | CUJLNUZLINSMCY-JHJVBQTASA-N | 257.374 | 1.537 | 0 | 10 | CDAE | null | CN(C[C@@H]1COCCO1)[C@H]1CO[C@@H](C(C)(C)C)C1 | true | CC(CC1CCCCC1)C1CCC(C(C)(C)C)C1 | C1CC(NCC2COCCO2)CO1 | 257.374 | 70.789 | 1.5372 | 4 | 0 |
CCN[C@H](CC1CC(S(C)(=O)=O)C1)CN(CC)CC | 2,269,818,557 | XNNNPHBUHSEJID-ROKHWSDSSA-N | 290.473 | 1.52 | 0 | 10 | CDAE | null | CCN[C@H](CC1CC(S(C)(=O)=O)C1)CN(CC)CC | true | CCCC(CC(CC)CC)CC1CC(C(C)(C)C)C1 | C1CCC1 | 290.473 | 81.2255 | 1.5196 | 4 | 1 |
CCOC(=O)[C@H](N)C(C)(C)[S@](=O)[C@H]1C=CCCCC1 | 1,885,370,114 | MBTGEBFJFNYNHD-SYTFOFBDSA-N | 287.425 | 1.903 | 0 | 10 | CDAE | null | CCOC(=O)[C@H](N)C(C)(C)[S@](=O)[C@H]1C=CCCCC1 | true | CCCC(C)C(C)C(C)(C)C(C)C1CCCCCC1 | C1=CCCCCC1 | 287.425 | 78.2258 | 1.9029 | 4 | 1 |
CCOc1ccc(Cn2ncc(C(N)=O)c2N)cc1F | 2,080,121,182 | SZEUWXZBNSYALM-UHFFFAOYSA-N | 278.287 | 1.15 | 0 | 10 | CDAE | null | CCOc1ccc(Cn2ncc(C(N)=O)c2N)cc1F | true | CCCC1CCC(CC2CCC(C(C)C)C2C)CC1C | c1ccc(Cn2cccn2)cc1 | 278.287 | 71.8283 | 1.1503 | 5 | 2 |
C[C@H](NCCF)[C@@H](C)NC(=O)c1cn(C)nc1C(F)F | 1,377,801,908 | ADCXLHTTZQASMN-JGVFFNPUSA-N | 292.305 | 1.424 | 0 | 10 | CDAE | null | C[C@H](NCCF)[C@@H](C)NC(=O)c1cn(C)nc1C(F)F | true | CCCCC(C)C(C)CC(C)C1CC(C)CC1C(C)C | c1cn[nH]c1 | 292.305 | 68.5329 | 1.4236 | 4 | 2 |
N[C@@H]1CC[C@H](CCNCCCc2nncs2)C1 | 1,909,697,852 | ORWRBTSDGQNSDB-GHMZBOCLSA-N | 254.403 | 1.578 | 0 | 10 | CDAE | null | N[C@@H]1CC[C@H](CCNCCCc2nncs2)C1 | true | CC1CCC(CCCCCCC2CCCC2)C1 | c1nnc(CCCNCCC2CCCC2)s1 | 254.403 | 71.0331 | 1.5778 | 5 | 2 |
C/C=C(\C)C(=O)NCCC[C@H](C)NC(=O)[C@@]12COC[C@@H]1C2 | 1,679,336,674 | CVZXYLREWHXQIP-CAHXAUNJSA-N | 294.395 | 1.39 | 0 | 10 | CDAE | null | C/C=C(\C)C(=O)NCCC[C@H](C)NC(=O)[C@@]12COC[C@@H]1C2 | true | CCC(C)C(C)CCCCC(C)CC(C)C12CCCC1C2 | C1OCC2CC12 | 294.395 | 80.6384 | 1.3902 | 3 | 2 |
NC[C@@H](F)C1CN(Cc2nccc(C(F)(F)F)n2)C1 | 2,341,452,149 | PXIXNWBRBIPLFM-MRVPVSSYSA-N | 278.253 | 1.224 | 0 | 10 | CDAE | null | NC[C@@H](F)C1CN(Cc2nccc(C(F)(F)F)n2)C1 | true | CCC(C)C1CC(CC2CCCC(C(C)(C)C)C2)C1 | c1cnc(CN2CCC2)nc1 | 278.253 | 59.7514 | 1.224 | 4 | 1 |
CO[C@H]1C[C@@H](NCCOC2CCNCC2)C1(C)C | 300,647,954 | WXEGQYFRULMICF-OLZOCXBDSA-N | 256.39 | 1.158 | 0 | 10 | CDAE | null | CO[C@H]1C[C@@H](NCCOC2CCNCC2)C1(C)C | true | CCC1CC(CCCCC2CCCCC2)C1(C)C | C1CC(NCCOC2CCNCC2)C1 | 256.39 | 72.8294 | 1.1581 | 4 | 2 |
Cc1cc(C)c(S(=O)(=O)N[C@@H]2C[C@@H]2[C@H](C)O)c(C)c1 | 2,125,869,357 | FQWOKDQCSUYRMH-YNEHKIRRSA-N | 283.393 | 1.659 | 0 | 10 | CDAE | null | Cc1cc(C)c(S(=O)(=O)N[C@@H]2C[C@@H]2[C@H](C)O)c(C)c1 | true | CC1CC(C)C(C(C)(C)CC2CC2C(C)C)C(C)C1 | O=S(=O)(NC1CC1)c1ccccc1 | 283.393 | 74.5503 | 1.65946 | 3 | 2 |
COC[C@@H](C)NC(=O)CN1CCC[C@H]1C1CCC1 | 1,969,176,056 | FJKAERUGEIZCGC-YPMHNXCESA-N | 254.374 | 1.402 | 0 | 10 | CDAE | null | COC[C@@H](C)NC(=O)CN1CCC[C@H]1C1CCC1 | true | CCCC(C)CC(C)CC1CCCC1C1CCC1 | C1CC(C2CCCN2)C1 | 254.374 | 71.4167 | 1.402 | 3 | 1 |
COc1nccc2cc(NCC(=O)NC3CC3)ccc12 | 560,340,325 | GSVKIVBJXMXLMU-UHFFFAOYSA-N | 271.32 | 1.934 | 0 | 10 | CDAE | null | COc1nccc2cc(NCC(=O)NC3CC3)ccc12 | true | CCC1CCCC2CC(CCC(C)CC3CC3)CCC12 | O=C(CNc1ccc2cnccc2c1)NC1CC1 | 271.32 | 77.9494 | 1.9339 | 4 | 2 |
CCn1ncnc1[C@@H](N)[C@H]1C[C@@H]1C1CCOCC1 | 2,079,821,945 | XQBDBKMMQXXLEH-WOPDTQHZSA-N | 250.346 | 1.361 | 0 | 10 | CDAE | null | CCn1ncnc1[C@@H](N)[C@H]1C[C@@H]1C1CCOCC1 | true | CCC1CCCC1C(C)C1CC1C1CCCCC1 | c1n[nH]c(CC2CC2C2CCOCC2)n1 | 250.346 | 67.7644 | 1.3605 | 5 | 1 |
C[C@@H]1CCC[C@](NC(=O)N2CCC[C@](C)(O)C2)(C(=O)O)C1 | 253,077,616 | SGLLMUCBFDCQNW-BYCMXARLSA-N | 298.383 | 1.576 | 0 | 10 | CDAE | null | C[C@@H]1CCC[C@](NC(=O)N2CCC[C@](C)(O)C2)(C(=O)O)C1 | true | CC1CCCC(CC(C)C2CCCC(C)(C)C2)(C(C)C)C1 | O=C(NC1CCCCC1)N1CCCCC1 | 298.383 | 77.9613 | 1.5763 | 3 | 3 |
CC[C@H](OC)C(=O)N[C@H]1C[C@@H](NC(=O)[C@@H]2[C@H]3CCC[C@H]32)C1 | 1,385,996,479 | ZSVGRTGBNGAXKY-AJSWTNHPSA-N | 294.395 | 1.221 | 0 | 10 | CDAE | null | CC[C@H](OC)C(=O)N[C@H]1C[C@@H](NC(=O)[C@H]2[C@@H]3CCC[C@@H]32)C1 | false | CCC(CC)C(C)CC1CC(CC(C)C2C3CCCC32)C1 | O=C(NC1CCC1)C1C2CCCC21 | 294.395 | 78.5044 | 1.2209 | 3 | 2 |
CC(C)(C)OC(=O)N1CC[C@@](N)(c2ccnnc2)C1 | 1,881,465,779 | XFPZANMZHCZHOT-ZDUSSCGKSA-N | 264.329 | 1.271 | 0 | 10 | CDAE | null | CC(C)(C)OC(=O)N1CC[C@@](N)(c2ccnnc2)C1 | true | CC(CC(C)(C)C)C1CCC(C)(C2CCCCC2)C1 | c1cc(C2CCNC2)cnn1 | 264.329 | 70.3214 | 1.2714 | 5 | 1 |
C[C@]1(NC(=O)C[C@@H]2CCC[C@@H]2N)CCC[C@@H]1C(=O)O | 2,090,648,196 | YDEAJUWJBSPHJM-MIJXAVMKSA-N | 268.357 | 1.264 | 0 | 10 | CDAE | null | C[C@]1(NC(=O)C[C@@H]2CCC[C@@H]2N)CCC[C@@H]1C(=O)O | true | CC(CC1CCCC1C)CC1(C)CCCC1C(C)C | O=C(CC1CCCC1)NC1CCCC1 | 268.357 | 71.4579 | 1.2635 | 3 | 3 |
CC(C)(C)C1CC([C@H](O)[C@H](N)[C@@H]2CCCS2(=O)=O)C1 | 2,274,206,097 | XQHVWZJCDVPZOJ-WJFHSMSDSA-N | 289.441 | 1.324 | 0 | 10 | CDAE | null | CC(C)(C)C1CC([C@H](O)[C@H](N)[C@@H]2CCCS2(=O)=O)C1 | true | CC(C1CC(C(C)(C)C)C1)C(C)C1CCCC1(C)C | O=S1(=O)CCCC1CCC1CCC1 | 289.441 | 76.46 | 1.3241 | 4 | 2 |
C[C@H]1C[C@@H]1C(=O)NC1(CNC(=O)[C@@H](C)C(C)(F)F)CC1 | 1,453,558,485 | JXWZWPHOLRNVGE-AEJSXWLSSA-N | 288.338 | 1.699 | 0 | 10 | CDAE | null | C[C@H](C(=O)NCC1(NC(=O)[C@H]2C[C@@H]2C)CC1)C(C)(F)F | false | CC1CC1C(C)CC1(CCC(C)C(C)C(C)(C)C)CC1 | O=C(NC1CC1)C1CC1 | 288.338 | 70.1734 | 1.6987 | 2 | 2 |
CC(=O)NC[C@@H](NCCCOCC(F)(F)F)C(C)C | 1,482,508,885 | KVZDUARGZAMOTE-LLVKDONJSA-N | 284.322 | 1.706 | 0 | 10 | CDAE | null | CC(=O)NC[C@@H](NCCCOCC(F)(F)F)C(C)C | true | CC(C)CCC(CCCCCCC(C)(C)C)C(C)C | 284.322 | 66.8034 | 1.7057 | 3 | 2 | |
CC(C)(C)OC(=O)N1CC[C@H]([C@@H](CC(=O)O)C(=O)O)C1 | 1,951,530,260 | GJHCGVQMNLSWDZ-DTWKUNHWSA-N | 287.312 | 1.419 | 0 | 10 | CDAE | null | CC(C)(C)OC(=O)N1CC[C@H]([C@@H](CC(=O)O)C(=O)O)C1 | true | CC(C)CC(C(C)C)C1CCC(C(C)CC(C)(C)C)C1 | C1CCNC1 | 287.312 | 69.2926 | 1.4189 | 4 | 2 |
COc1cc(F)ccc1C(=O)NCC[C@H](O)C(F)F | 2,225,618,922 | CBKRXOCVUFLJQL-VIFPVBQESA-N | 277.242 | 1.58 | 0 | 10 | CDAE | null | COc1cc(F)ccc1C(=O)NCC[C@H](O)C(F)F | true | CCC1CC(C)CCC1C(C)CCCC(C)C(C)C | c1ccccc1 | 277.242 | 61.913 | 1.5802 | 3 | 2 |
CS(=O)(=O)c1cccc([C@]2(OCCN)C[C@@H]3C[C@@H]3C2)c1 | 2,294,199,655 | CNBLRQLWBGLFOR-JJLQDPRZSA-N | 295.404 | 1.691 | 0 | 10 | CDAE | null | CS(=O)(=O)c1cccc([C@@]2(OCCN)C[C@H]3C[C@H]3C2)c1 | false | CCCCC1(C2CCCC(C(C)(C)C)C2)CC2CC2C1 | c1ccc(C2CC3CC3C2)cc1 | 295.404 | 77.0672 | 1.6906 | 4 | 1 |
CN(C[C@@H]1CC[C@@H]2C[C@@H]2C1)S(=O)(=O)c1c[nH]c(CN)c1 | 403,155,911 | DGZCHVHLXCPLSV-UTUOFQBUSA-N | 297.424 | 1.53 | 0 | 10 | CDAE | null | CN(C[C@@H]1CC[C@@H]2C[C@@H]2C1)S(=O)(=O)c1c[nH]c(CN)c1 | true | CCC1CCC(C(C)(C)C(C)CC2CCC3CC3C2)C1 | O=S(=O)(NCC1CCC2CC2C1)c1cc[nH]c1 | 297.424 | 77.4379 | 1.5301 | 3 | 2 |
COC(=O)C12COC(C[S@@](=O)c3ccccc3F)(C1)C2 | 2,159,498,771 | JSLFBLFCOBOUPG-RUZSNYSVSA-N | 298.335 | 1.656 | 0 | 10 | CDAE | null | COC(=O)C12COC(C[S@@](=O)c3ccccc3F)(C1)C2 | true | CCC(C)C12CCC(CC(C)C3CCCCC3C)(C1)C2 | O=S(CC12CC(CO1)C2)c1ccccc1 | 298.335 | 70.0414 | 1.6555 | 4 | 0 |
CCc1nn(C)cc1[C@@H](O)[C@@H](N)c1nc(C)c(C)s1 | 2,091,601,654 | TUSQGZUHIXUGCL-VXGBXAGGSA-N | 280.397 | 1.789 | 0 | 10 | CDAE | null | CCc1nn(C)cc1[C@@H](O)[C@@H](N)c1nc(C)c(C)s1 | true | CCC1CC(C)CC1C(C)C(C)C1CC(C)C(C)C1 | c1csc(CCc2cn[nH]c2)n1 | 280.397 | 76.0622 | 1.78924 | 6 | 2 |
CN=c1[nH]nc(SCc2nc(C)oc2C)s1 | 629,106,375 | CXGXSAJAMVZMRO-UHFFFAOYSA-N | 256.356 | 1.899 | 0 | 10 | CDAE | null | CN=c1[nH]nc(SCc2nc(C)oc2C)s1 | true | CCC1CCC(CCC2CC(C)CC2C)C1 | N=c1[nH]nc(SCc2cocn2)s1 | 256.356 | 63.4897 | 1.89884 | 6 | 1 |
c1ccc(C2CN([C@H]3CN[C@@]4(CCCOC4)C3)C2)cc1 | 2,156,321,130 | YTNYZHUGZFWSAQ-SJORKVTESA-N | 272.392 | 1.997 | 0 | 10 | CDAE | null | c1ccc(C2CN([C@H]3CN[C@@]4(CCCOC4)C3)C2)cc1 | true | C1CCC(C2CC(C3CCC4(CCCCC4)C3)C2)CC1 | c1ccc(C2CN(C3CNC4(CCCOC4)C3)C2)cc1 | 272.392 | 79.9477 | 1.9969 | 3 | 1 |
C[C@@H](Nc1ccc(NS(C)(=O)=O)cc1)[C@@H]1CC[C@H](N)C1 | 2,296,590,803 | CCDFJCDGIVWDQJ-UTUOFQBUSA-N | 297.424 | 1.986 | 0 | 10 | CDAE | null | C[C@@H](Nc1ccc(NS(C)(=O)=O)cc1)[C@@H]1CC[C@H](N)C1 | true | CC1CCC(C(C)CC2CCC(CC(C)(C)C)CC2)C1 | c1ccc(NCC2CCCC2)cc1 | 297.424 | 83.3096 | 1.9859 | 4 | 3 |
COC(=O)c1nc(N(CCO)CC2CC2)sc1C | 343,224,059 | IJKACDIQUUHKAJ-UHFFFAOYSA-N | 270.354 | 1.447 | 0 | 10 | CDAE | null | COC(=O)c1nc(N(CCO)CC2CC2)sc1C | true | CCCC(CC1CC1)C1CC(C)C(C(C)CC)C1 | c1csc(NCC2CC2)n1 | 270.354 | 70.2133 | 1.44682 | 6 | 1 |
CCN(C(=O)c1cccc(OC(F)F)n1)[C@H]1CCNC1 | 1,969,329,030 | MIFCKPKCCKZHNU-VIFPVBQESA-N | 285.294 | 1.507 | 0 | 10 | CDAE | null | CCN(C(=O)c1cccc(OC(F)F)n1)[C@H]1CCNC1 | true | CCC(C1CCCC1)C(C)C1CCCC(CC(C)C)C1 | O=C(NC1CCNC1)c1ccccn1 | 285.294 | 68.8542 | 1.507 | 4 | 1 |
CO[C@@H]1C[C@H]2C[C@H]1C[C@@H]2NC[C@]12CCC[C@@H]1CC(=O)N2 | 2,187,296,000 | VVOSRCRWTQFSNC-QLBXMJNRSA-N | 278.396 | 1.448 | 0 | 10 | CDAE | null | CO[C@@H]1C[C@H]2C[C@H]1C[C@@H]2NC[C@]12CCC[C@@H]1CC(=O)N2 | true | CCC1CC2CC1CC2CCC12CCCC1CC(C)C2 | O=C1CC2CCCC2(CNC2CC3CCC2C3)N1 | 278.396 | 76.2504 | 1.4483 | 3 | 2 |
CCOC(=O)[C@@H]1CCCCN1c1cc(N)c(N)cn1 | 1,875,984,725 | CPQQWLXJAFEJDK-NSHDSACASA-N | 264.329 | 1.168 | 0 | 10 | CDAE | null | CCOC(=O)[C@@H]1CCCCN1c1cc(N)c(N)cn1 | true | CCCC(C)C1CCCCC1C1CCC(C)C(C)C1 | c1ccc(N2CCCCC2)nc1 | 264.329 | 74.6798 | 1.168 | 6 | 2 |
FC[C@H]1C[C@H]1Cn1cc(CO[C@H]2CCCNC2)nn1 | 2,139,565,289 | TYILEYITHDFLNE-MDZLAQPJSA-N | 268.336 | 1.152 | 0 | 10 | CDAE | null | FC[C@H]1C[C@H]1Cn1cc(CO[C@H]2CCCNC2)nn1 | true | CCC1CC1CC1CCC(CCC2CCCCC2)C1 | c1c(COC2CCCNC2)nnn1CC1CC1 | 268.336 | 68.2747 | 1.1523 | 5 | 1 |
CC(C)=CCC[C@@H](C)NC(=O)N1CCOC2(CNC2)C1 | 632,984,846 | KZLNSSRKDQRQIH-CYBMUJFWSA-N | 281.4 | 1.505 | 0 | 10 | CDAE | null | CC(C)=CCC[C@@H](C)NC(=O)N1CCOC2(CNC2)C1 | true | CC(C)CCCC(C)CC(C)C1CCCC2(CCC2)C1 | C1COC2(CN1)CNC2 | 281.4 | 79.7844 | 1.5051 | 3 | 2 |
CCc1ncc(CN[C@@]2(C(=O)O)CCCOCC2)o1 | 2,345,794,239 | GJIBNMVRIKJWIR-ZDUSSCGKSA-N | 268.313 | 1.351 | 0 | 10 | CDAE | null | CCc1ncc(CN[C@@]2(C(=O)O)CCCOCC2)o1 | true | CCC1CCC(CCC2(C(C)C)CCCCCC2)C1 | c1ncc(CNC2CCCOCC2)o1 | 268.313 | 67.7575 | 1.3505 | 5 | 2 |
CSc1nccc(N2CC3(CC3)C[C@H]2CO)n1 | 1,875,458,080 | GWKOCPZRVMNLAJ-VIFPVBQESA-N | 251.355 | 1.55 | 0 | 10 | CDAE | null | CSc1nccc(N2CC3(CC3)C[C@H]2CO)n1 | true | CCC1CCCC(C2CC3(CC3)CC2CC)C1 | c1cc(N2CCC3(CC3)C2)ncn1 | 251.355 | 68.3168 | 1.5497 | 5 | 1 |
CCN(CC)CCCOC(=O)[C@H](N)[C@H]1CC=CCC1 | 1,884,901,800 | XLZANZAMUDGRAK-UONOGXRCSA-N | 268.401 | 1.945 | 0 | 10 | CDAE | null | CCN(CC)CCCOC(=O)[C@H](N)[C@H]1CC=CCC1 | true | CCC(CC)CCCCC(C)C(C)C1CCCCC1 | C1=CCCCC1 | 268.401 | 77.8204 | 1.9451 | 4 | 1 |
CC[C@@H]1CC(=O)N(CCCN2CCCC2=O)[C@@H]1C | 2,051,869,662 | FEXFVZFKBSITEX-VXGBXAGGSA-N | 252.358 | 1.646 | 0 | 10 | CDAE | null | CC[C@@H]1CC(=O)N(CCCN2CCCC2=O)[C@@H]1C | true | CCC1CC(C)C(CCCC2CCCC2C)C1C | O=C1CCCN1CCCN1CCCC1=O | 252.358 | 70.004 | 1.6459 | 2 | 0 |
N[C@H](CCS[C@@H]1CCO[C@]2(CCSC2)C1)C(=O)O | 250,847,921 | NNDNFNOWSUHWEX-CKYFFXLPSA-N | 291.438 | 1.576 | 0 | 10 | CDAE | null | N[C@H](CCS[C@@H]1CCO[C@]2(CCSC2)C1)C(=O)O | true | CC(C)C(C)CCCC1CCCC2(CCCC2)C1 | C1CCC2(CCSC2)OC1 | 291.438 | 76.3332 | 1.5763 | 5 | 2 |
CCN[C@@H](C)c1cn(Cc2nc(C(F)(F)F)no2)nn1 | 2,186,706,693 | WREVSWUYZOQQOS-LURJTMIESA-N | 290.249 | 1.399 | 0 | 10 | CDAE | null | CCN[C@@H](C)c1cn(Cc2nc(C(F)(F)F)no2)nn1 | true | CCCC(C)C1CCC(CC2CCC(C(C)(C)C)C2)C1 | c1cn(Cc2ncno2)nn1 | 290.249 | 60.5157 | 1.3987 | 7 | 1 |
c1ccc(-c2nnc(N3CC4(CCN4)C3)s2)cc1 | 2,084,223,531 | CXBIDXYSFFWQKQ-UHFFFAOYSA-N | 258.35 | 1.757 | 0 | 10 | CDAE | null | c1ccc(-c2nnc(N3CC4(CCN4)C3)s2)cc1 | true | C1CCC(C2CCC(C3CC4(CCC4)C3)C2)CC1 | c1ccc(-c2nnc(N3CC4(CCN4)C3)s2)cc1 | 258.35 | 72.9087 | 1.7572 | 5 | 1 |
CO[C@H]1CCN([C@]2(CN)CN3CCC2CC3)C2(CC2)C1 | 2,280,594,532 | AQNCUESGCRELBX-GOEBONIOSA-N | 279.428 | 1.053 | 0 | 10 | CDAE | null | CO[C@H]1CCN([C@]2(CN)CN3CCC2CC3)C2(CC2)C1 | true | CCC1CCC(C2(CC)CC3CCC2CC3)C2(CC2)C1 | C1CCC2(CC2)N(C2CN3CCC2CC3)C1 | 279.428 | 79.6514 | 1.0529 | 4 | 1 |
COCCN(CCOC)[C@]1(CN)CC[C@H](C)SC1 | 689,398,680 | HTIMMPCWNJTBOG-STQMWFEESA-N | 276.446 | 1.194 | 0 | 10 | CDAE | null | COCCN(CCOC)[C@]1(CN)CC[C@H](C)SC1 | true | CCCCC(CCCC)C1(CC)CCC(C)CC1 | C1CCSCC1 | 276.446 | 78.2644 | 1.1942 | 5 | 1 |
CCc1cccc([C@H](C)N=c2cc[nH]c(=NC)[nH]2)n1 | 2,121,975,255 | QNCSGDSBKMNDQS-JTQLQIEISA-N | 257.341 | 1.493 | 0 | 10 | CDAE | null | CCc1cccc([C@H](C)N=c2cc[nH]c(=NC)[nH]2)n1 | true | CCC1CCCC(CC(C)C2CCCC(CC)C2)C1 | N=c1[nH]ccc(=NCc2ccccn2)[nH]1 | 257.341 | 74.2234 | 1.4926 | 3 | 2 |
CC(C)=CC[C@H](N)C(=O)N1CC(C[C@H](C)C(=O)O)C1 | 2,121,932,626 | BZRUSTIQAIWLFI-JQWIXIFHSA-N | 268.357 | 1.239 | 0 | 10 | CDAE | null | CC(C)=CC[C@H](N)C(=O)N1CC(C[C@H](C)C(=O)O)C1 | true | CC(C)CCC(C)C(C)C1CC(CC(C)C(C)C)C1 | C1CNC1 | 268.357 | 73.5102 | 1.2392 | 3 | 2 |
Cc1nc2ccc(NC(=O)[C@@H]3CC[C@@H](C)N3)cc2[nH]1 | 2,119,508,178 | JBSMMDUUXXZPKM-PELKAZGASA-N | 258.325 | 1.95 | 0 | 10 | CDAE | null | Cc1nc2ccc(NC(=O)[C@@H]3CC[C@@H](C)N3)cc2[nH]1 | true | CC1CCC(C(C)CC2CCC3CC(C)CC3C2)C1 | O=C(Nc1ccc2nc[nH]c2c1)C1CCCN1 | 258.325 | 75.0801 | 1.95032 | 3 | 3 |
CO[C@@H]1CN(CCc2ccc(Cl)cc2)[C@@H](CO)[C@H]1OC | 2,233,344,498 | VTPYWUMOVXDVEW-RRFJBIMHSA-N | 299.798 | 1.589 | 0 | 10 | CDAE | null | CO[C@H]1[C@H](OC)CN(CCc2ccc(Cl)cc2)[C@H]1CO | false | CCC1CC(CCC2CCC(C)CC2)C(CC)C1CC | c1ccc(CCN2CCCC2)cc1 | 299.798 | 79.1968 | 1.589 | 4 | 1 |
CN1CCCN(C[C@H]2CC3(CCCC3)CO2)CC1 | 1,964,105,166 | MNRVXOCWCURDQV-CQSZACIVSA-N | 252.402 | 1.973 | 0 | 10 | CDAE | null | CN1CCCN(C[C@H]2CC3(CCCC3)CO2)CC1 | true | CC1CCCC(CC2CCC3(CCCC3)C2)CC1 | C1CNCCN(CC2CC3(CCCC3)CO2)C1 | 252.402 | 73.812 | 1.9732 | 3 | 0 |
CCN[C@@H](C)C(=O)N[C@H](CCc1ccccc1)C(=O)O | 707,921,344 | HWLBDACCORCDQS-WCQYABFASA-N | 278.352 | 1.187 | 0 | 10 | CDAE | null | CCN[C@@H](C)C(=O)N[C@H](CCc1ccccc1)C(=O)O | true | CCCC(C)C(C)CC(CCC1CCCCC1)C(C)C | c1ccccc1 | 278.352 | 77.4682 | 1.1866 | 3 | 3 |
CC(C)C[C@@H](ON)C(=O)NC[C@@H]1C[C@H]1C(F)F | 2,296,894,985 | UDOZJDRIZWNDPP-DJLDLDEBSA-N | 250.289 | 1.309 | 0 | 10 | CDAE | null | CC(C)C[C@@H](ON)C(=O)NC[C@@H]1C[C@H]1C(F)F | true | CCC(CC(C)C)C(C)CCC1CC1C(C)C | C1CC1 | 250.289 | 59.1261 | 1.3088 | 3 | 2 |
Nc1ccc(-c2ncn(COC3CCOCC3)n2)cc1 | 312,364,537 | KSGFLNLNKZWTNH-UHFFFAOYSA-N | 274.324 | 1.68 | 0 | 10 | CDAE | null | Nc1ccc(-c2ncn(COC3CCOCC3)n2)cc1 | true | CC1CCC(C2CCC(CCC3CCCCC3)C2)CC1 | c1ccc(-c2ncn(COC3CCOCC3)n2)cc1 | 274.324 | 74.7964 | 1.6804 | 6 | 1 |
CCCc1cnnc([C@H](N)c2cn(C)nc2CC)c1 | 2,272,945,760 | LKFANGBQEFCPOF-CQSZACIVSA-N | 259.357 | 1.773 | 0 | 10 | CDAE | null | CCCc1cnnc([C@H](N)c2cn(C)nc2CC)c1 | true | CCCC1CCCC(C(C)C2CC(C)CC2CC)C1 | c1cnnc(Cc2cn[nH]c2)c1 | 259.357 | 74.6434 | 1.7731 | 5 | 1 |
C[C@@H](NC(=O)C[C@@H](CC(=O)O)C(F)F)C1CCNCC1 | 2,150,834,947 | MMVSCORMXBBZQQ-SCZZXKLOSA-N | 292.326 | 1.237 | 0 | 10 | CDAE | null | C[C@@H](NC(=O)C[C@@H](CC(=O)O)C(F)F)C1CCNCC1 | true | CC(C)CC(CC(C)CC(C)C1CCCCC1)C(C)C | C1CCNCC1 | 292.326 | 69.5622 | 1.2368 | 3 | 3 |
CC[C@H](N)c1c(C)nn(C[C@@H]2C[C@H]3COC[C@H]3O2)c1C | 724,670,606 | ADJPYKPCORCSGA-XDQVBPFNSA-N | 279.384 | 1.714 | 0 | 10 | CDAE | null | CC[C@H](N)c1c(C)nn(C[C@@H]2C[C@H]3COC[C@H]3O2)c1C | true | CCC(C)C1C(C)CC(CC2CC3CCCC3C2)C1C | c1cnn(CC2CC3COCC3O2)c1 | 279.384 | 76.5074 | 1.71364 | 5 | 1 |
C[C@@H]1CCN[C@@H]1CNC[C@@H](c1ccco1)N(C)C | 2,033,295,928 | DWPQFHIIXNXSSC-UPJWGTAASA-N | 251.374 | 1.47 | 0 | 10 | CDAE | null | C[C@@H]1CCN[C@@H]1CNC[C@@H](c1ccco1)N(C)C | true | CC(C)C(CCCC1CCCC1C)C1CCCC1 | c1coc(CCNCC2CCCN2)c1 | 251.374 | 73.5774 | 1.4699 | 4 | 2 |
CCN=c1[nH]cc(C(=O)N[C@H]2CC3(CCC3)[C@H]2OC)s1 | 2,206,556,528 | BYBHIDLJTWOSQW-ONGXEEELSA-N | 295.408 | 1.684 | 0 | 10 | CDAE | null | CCN=c1[nH]cc(C(=O)N[C@H]2CC3(CCC3)[C@H]2OC)s1 | true | CCCC1CCC(C(C)CC2CC3(CCC3)C2CC)C1 | N=c1[nH]cc(C(=O)NC2CC3(CCC3)C2)s1 | 295.408 | 77.7259 | 1.6842 | 4 | 2 |
CC(C)[C@@H](F)C(=O)N[C@H](CNCc1ccn(C)n1)C1CC1 | 1,420,755,241 | GUCNMRUOZGZKOP-ZIAGYGMSSA-N | 296.39 | 1.399 | 0 | 10 | CDAE | null | CC(C)[C@@H](F)C(=O)N[C@H](CNCc1ccn(C)n1)C1CC1 | true | CC1CCC(CCCC(CC(C)C(C)C(C)C)C2CC2)C1 | c1cc(CNCCC2CC2)n[nH]1 | 296.39 | 79.3034 | 1.3986 | 4 | 2 |
C[C@@H]1CCC[C@H](C(=O)N2[C@H]3CC[C@H]2[C@H](F)[C@@H](O)C3)O1 | 2,226,852,356 | FCQBDPATDDLALR-KQAFNVIJSA-N | 271.332 | 1.406 | 0 | 10 | CDAE | null | C[C@@H]1CCC[C@H](C(=O)N2[C@H]3CC[C@H]2[C@H](F)[C@@H](O)C3)O1 | true | CC1CCCC(C(C)C2C3CCC2C(C)C(C)C3)C1 | O=C(C1CCCCO1)N1C2CCCC1CC2 | 271.332 | 67.3618 | 1.4063 | 3 | 1 |
CN1CCCN(c2cccc(Br)c2)C[C@H]1CO | 250,409,774 | VZQRTMSZQMNIIT-ZDUSSCGKSA-N | 299.212 | 1.952 | 0 | 10 | CDAE | null | CN1CCCN(c2cccc(Br)c2)C[C@H]1CO | true | CCC1CC(C2CCCC(C)C2)CCCC1C | c1ccc(N2CCCNCC2)cc1 | 299.212 | 74.4758 | 1.9519 | 3 | 1 |
NC1(c2cncn2[C@H]2CC[C@@H](CO)C2)CCOCC1 | 2,341,471,183 | WQAANNSAJSPROO-NEPJUHHUSA-N | 265.357 | 1.181 | 0 | 10 | CDAE | null | NC1(c2cncn2[C@H]2CC[C@@H](CO)C2)CCOCC1 | true | CCC1CCC(C2CCCC2C2(C)CCCCC2)C1 | c1ncn(C2CCCC2)c1C1CCOCC1 | 265.357 | 71.6092 | 1.181 | 5 | 2 |
CN(C[C@@H]1CCCCCC[C@H]1O)C1CS(=O)(=O)C1 | 2,035,548,679 | IYAMDRAOEHSEHQ-WCQYABFASA-N | 275.414 | 1.047 | 0 | 10 | CDAE | null | CN(C[C@@H]1CCCCCC[C@H]1O)C1CS(=O)(=O)C1 | true | CC1CCCCCCC1CC(C)C1CC(C)(C)C1 | O=S1(=O)CC(NCC2CCCCCCC2)C1 | 275.414 | 72.2706 | 1.0465 | 4 | 1 |
NCCO[C@@]1(C[C@@H]2CC2(F)F)CCn2ccnc21 | 2,262,956,300 | BQPCGSDDPTWFNL-MWLCHTKSSA-N | 257.284 | 1.503 | 0 | 10 | CDAE | null | NCCO[C@@]1(C[C@@H]2CC2(F)F)CCn2ccnc21 | true | CCCCC1(CC2CC2(C)C)CCC2CCCC21 | c1cn2c(n1)C(CC1CC1)CC2 | 257.284 | 61.1994 | 1.5027 | 4 | 1 |
COCCc1nc(CN2C[C@@H](C)C(=O)C[C@@H]2C)no1 | 2,113,474,505 | CBRUCRNXYXEDTR-ZJUUUORDSA-N | 267.329 | 1.058 | 0 | 10 | CDAE | null | COCCc1nc(CN2C[C@@H](C)C(=O)C[C@@H]2C)no1 | true | CCCCC1CCC(CC2CC(C)C(C)CC2C)C1 | O=C1CCN(Cc2ncon2)CC1 | 267.329 | 68.538 | 1.0579 | 6 | 0 |
CC1(C)[C@H](N[C@]2(C(=O)O)CCNC3(CC3)C2)C1(F)F | 2,351,364,789 | OZSDNSMXSZUFID-QPUJVOFHSA-N | 274.311 | 1.359 | 0 | 10 | CDAE | null | CC1(C)[C@H](N[C@]2(C(=O)O)CCNC3(CC3)C2)C1(F)F | true | CC(C)C1(CC2C(C)(C)C2(C)C)CCCC2(CC2)C1 | C1CC(NC2CC2)CC2(CC2)N1 | 274.311 | 65.2202 | 1.3591 | 3 | 3 |
CNC[C@@H]1Cc2ccccc2CN1c1cnccn1 | 53,663,900 | XCCLDXCRLNSFRM-AWEZNQCLSA-N | 254.337 | 1.627 | 0 | 10 | CDAE | null | CNC[C@@H]1Cc2ccccc2CN1c1cnccn1 | true | CCCC1CC2CCCCC2CC1C1CCCCC1 | c1ccc2c(c1)CCN(c1cnccn1)C2 | 254.337 | 76.0757 | 1.6273 | 4 | 1 |
COc1ccc([C@H](C)N2CCO[C@H]3CNC[C@@H]32)cc1F | 686,539,313 | RIBODRLZNNNXFM-XEGUGMAKSA-N | 280.343 | 1.568 | 0 | 10 | CDAE | null | COc1ccc([C@H](C)N2CCO[C@H]3CNC[C@@H]32)cc1F | true | CCC1CCC(C(C)C2CCCC3CCCC32)CC1C | c1ccc(CN2CCOC3CNCC32)cc1 | 280.343 | 74.4707 | 1.5679 | 4 | 1 |
CCN[C@]1(C(N)=O)CC[C@H](O[C@H]2CCCC[C@@H]2F)C1 | 1,888,573,696 | GWDCASWYQWMHLU-ZJQBRPOHSA-N | 272.364 | 1.67 | 0 | 10 | CDAE | null | CCN[C@]1(C(N)=O)CC[C@H](O[C@H]2CCCC[C@@H]2F)C1 | true | CCCC1(C(C)C)CCC(CC2CCCCC2C)C1 | C1CCC(OC2CCCC2)CC1 | 272.364 | 71.4781 | 1.6698 | 3 | 2 |
Cc1cc(C(=O)NCc2ncc(C(=O)O)s2)no1 | 720,630,446 | FFWJSUSFPUJQEO-UHFFFAOYSA-N | 267.266 | 1.068 | 0 | 10 | CDAE | null | Cc1cc(C(=O)NCc2ncc(C(=O)O)s2)no1 | true | CC1CCC(C(C)CCC2CCC(C(C)C)C2)C1 | O=C(NCc1nccs1)c1ccon1 | 267.266 | 61.4835 | 1.06772 | 6 | 2 |
CCCN1CCC(CNC(=O)N2CC(O)(C(C)C)C2)CC1 | 806,653,441 | GFYOZEAPJWZXGK-UHFFFAOYSA-N | 297.443 | 1.521 | 0 | 10 | CDAE | null | CCCN1CCC(CNC(=O)N2CC(O)(C(C)C)C2)CC1 | true | CCCC1CCC(CCC(C)C2CC(C)(C(C)C)C2)CC1 | O=C(NCC1CCNCC1)N1CCC1 | 297.443 | 84.2145 | 1.5207 | 3 | 2 |
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