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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CCN[C@H](CN1CC[C@](C)(OC)C1)c1cnn(C)c1 | 709,972,648 | RVPRQUFWSVYHIR-KGLIPLIRSA-N | 266.389 | 1.182 | 0 | 10 | CDAE | null | CCN[C@H](CN1CC[C@](C)(OC)C1)c1cnn(C)c1 | true | CCCC(CC1CCC(C)(CC)C1)C1CCC(C)C1 | c1n[nH]cc1CCN1CCCC1 | 266.389 | 76.0967 | 1.1815 | 5 | 1 |
N[C@H]1[C@H]2CCC[C@H]2[C@H]1CN[C@H]1C[C@@H](Cn2ccnc2)C1 | 2,356,174,987 | FSGOIJKOCNIYAQ-TWHJKIGZSA-N | 274.412 | 1.625 | 0 | 10 | CDAE | null | N[C@H]1[C@H]2CCC[C@H]2[C@H]1CN[C@H]1C[C@@H](Cn2ccnc2)C1 | true | CC1C2CCCC2C1CCC1CC(CC2CCCC2)C1 | c1cn(CC2CC(NCC3CC4CCCC43)C2)cn1 | 274.412 | 79.0381 | 1.6247 | 4 | 2 |
CC[C@@H]1[C@H](N(C)C[C@H]2CCCCO2)CC[C@]1(N)CO | 2,122,645,192 | MMAGQRHKKZLMTD-TUVASFSCSA-N | 270.417 | 1.366 | 0 | 10 | CDAE | null | CC[C@@H]1[C@H](N(C)C[C@H]2CCCCO2)CC[C@]1(N)CO | true | CCC1C(C(C)CC2CCCCC2)CCC1(C)CC | C1CCC(CNC2CCCC2)OC1 | 270.417 | 77.0282 | 1.3657 | 4 | 2 |
COC(=O)[C@@H]1C[C@H](OCc2ncoc2C(F)(F)F)CN1 | 2,167,172,760 | OWLYTEWKUYPFAT-BQBZGAKWSA-N | 294.229 | 1.114 | 0 | 10 | CDAE | null | COC(=O)[C@@H]1C[C@H](OCc2ncoc2C(F)(F)F)CN1 | true | CCC(C)C1CCC(CCC2CCCC2C(C)(C)C)C1 | c1nc(COC2CCNC2)co1 | 294.229 | 58.5057 | 1.1135 | 6 | 1 |
COC[C@](N)(c1nc(Br)cn1C)C(C)C | 1,958,741,724 | ONYOIWQSMPHJDJ-SNVBAGLBSA-N | 276.178 | 1.639 | 0 | 10 | CDAE | null | COC[C@](N)(c1nc(Br)cn1C)C(C)C | true | CCCC(C)(C(C)C)C1CC(C)CC1C | c1c[nH]cn1 | 276.178 | 63.4874 | 1.639 | 4 | 1 |
CC1(F)CN(S(=O)(=O)CC2CC(F)(F)C2)C1 | 649,966,957 | UMRNCWDCRJXHDM-UHFFFAOYSA-N | 257.277 | 1.405 | 0 | 10 | CDAE | null | CC1(F)CN(S(=O)(=O)CC2CC(F)(F)C2)C1 | true | CC1(C)CC(CC(C)(C)C2CC(C)(C)C2)C1 | O=S(=O)(CC1CCC1)N1CCC1 | 257.277 | 52.5438 | 1.4053 | 2 | 0 |
CC(C)CC(=O)NC1CCC(NC(=O)c2cnco2)CC1 | 1,494,520,222 | MAORVEPECFLBBW-UHFFFAOYSA-N | 293.367 | 1.878 | 0 | 10 | CDAE | null | CC(C)CC(=O)NC1CCC(NC(=O)c2cnco2)CC1 | true | CC(C)CC(C)CC1CCC(CC(C)C2CCCC2)CC1 | O=C(NC1CCCCC1)c1cnco1 | 293.367 | 77.6109 | 1.8779 | 4 | 2 |
CN[C@@H]1CCC2(CC2)C[C@@H]1CN(CCOC)C[C@H](C)O | 2,288,029,419 | ZIHYEGCTLFIPHB-RRFJBIMHSA-N | 284.444 | 1.484 | 0 | 10 | CDAE | null | CN[C@@H]1CCC2(CC2)C[C@@H]1CN(CCOC)C[C@H](C)O | true | CCCCC(CC(C)C)CC1CC2(CCC1CC)CC2 | C1CCC2(CC1)CC2 | 284.444 | 81.8525 | 1.4839 | 4 | 2 |
CN1CC[C@H](N2CCC[C@H](N3CCCCCC3)C2)C1=O | 116,279,284 | NZEZSZXAQXCRJX-GJZGRUSLSA-N | 279.428 | 1.558 | 0 | 10 | CDAE | null | CN1CC[C@H](N2CCC[C@H](N3CCCCCC3)C2)C1=O | true | CC1CCC(C2CCCC(C3CCCCCC3)C2)C1C | O=C1NCCC1N1CCCC(N2CCCCCC2)C1 | 279.428 | 80.678 | 1.5575 | 3 | 0 |
CN1CC2(C1)CN(Cc1csc(Br)n1)C2 | 1,137,587,107 | QDGFUMSYKJGDFF-UHFFFAOYSA-N | 288.214 | 1.653 | 0 | 10 | CDAE | null | CN1CC2(C1)CN(Cc1csc(Br)n1)C2 | true | CC1CCC(CC2CC3(CC(C)C3)C2)C1 | c1nc(CN2CC3(CNC3)C2)cs1 | 288.214 | 65.021 | 1.653 | 4 | 0 |
CO[C@]1(CNC(=O)[C@@H]2[C@H]3CCC[C@H]32)CCSC1 | 928,497,096 | WMUGQAXFHBRHQL-WGBDABJCSA-N | 255.383 | 1.671 | 0 | 10 | CDAE | null | CO[C@]1(CNC(=O)[C@H]2[C@@H]3CCC[C@@H]32)CCSC1 | false | CCC1(CCC(C)C2C3CCCC32)CCCC1 | O=C(NCC1CCSC1)C1C2CCCC21 | 255.383 | 69.0127 | 1.6708 | 3 | 1 |
Cn1ncc([C@@H](N)[C@H]2[C@H]3COCC[C@@H]32)c1C(F)(F)F | 2,124,889,990 | WEWMXYHPLBQGIZ-BEYHFKMWSA-N | 275.274 | 1.721 | 0 | 10 | CDAE | null | Cn1ncc([C@@H](N)[C@@H]2[C@H]3CCOC[C@@H]32)c1C(F)(F)F | false | CC1CCC(C(C)C2C3CCCCC32)C1C(C)(C)C | c1n[nH]cc1CC1C2CCOCC21 | 275.274 | 61.0444 | 1.7212 | 4 | 1 |
C[C@]1(C(=O)NC[C@@H]2CC3(CCCC3)O2)C[C@@H](N)CCO1 | 2,189,479,787 | HUUKHFFTEKYKSX-SGMGOOAPSA-N | 282.384 | 1.101 | 0 | 10 | CDAE | null | C[C@]1(C(=O)NC[C@@H]2CC3(CCCC3)O2)C[C@@H](N)CCO1 | true | CC1CCCC(C)(C(C)CCC2CC3(CCCC3)C2)C1 | O=C(NCC1CC2(CCCC2)O1)C1CCCCO1 | 282.384 | 75.2651 | 1.1007 | 4 | 2 |
C[C@@](O)(C[C@@H]1CCCCN1)C(=O)Cc1ccccn1 | 2,091,106,397 | LYETWGQHQVXROI-DZGCQCFKSA-N | 262.353 | 1.476 | 0 | 10 | CDAE | null | C[C@@](O)(C[C@@H]1CCCCN1)C(=O)Cc1ccccn1 | true | CC(CC1CCCCC1)C(C)(C)CC1CCCCC1 | O=C(CCC1CCCCN1)Cc1ccccn1 | 262.353 | 73.8305 | 1.4764 | 4 | 2 |
c1ncc2nnnn2c1N[C@H]1CCCC[C@@H]1C1CC1 | 709,972,862 | UNYLESNATFASJX-MNOVXSKESA-N | 258.329 | 1.9 | 0 | 10 | CDAE | null | c1ncc2nnnn2c1N[C@H]1CCCC[C@@H]1C1CC1 | true | C1CC2CCCC2C(CC2CCCCC2C2CC2)C1 | c1ncc2nnnn2c1NC1CCCCC1C1CC1 | 258.329 | 70.6697 | 1.9 | 6 | 1 |
CS(=O)(=O)CC1(CO[C@@H]2CCNC23CCC3)CC1 | 1,914,304,096 | LJMWZPPQMQBLFR-LLVKDONJSA-N | 273.398 | 1.112 | 0 | 10 | CDAE | null | CS(=O)(=O)CC1(CO[C@@H]2CCNC23CCC3)CC1 | true | CC(C)(C)CC1(CCC2CCCC23CCC3)CC1 | C1CC2(C1)NCCC2OCC1CC1 | 273.398 | 70.3195 | 1.1124 | 4 | 1 |
COC(=O)CC[C@H](O)CN1CC=C(Br)CC1 | 1,977,450,572 | QFRGVBRUEGPBGW-JTQLQIEISA-N | 292.173 | 1.285 | 0 | 10 | CDAE | null | COC(=O)CC[C@H](O)CN1CC=C(Br)CC1 | true | CCC(C)CCC(C)CC1CCC(C)CC1 | C1=CCNCC1 | 292.173 | 65.3238 | 1.285 | 4 | 1 |
CC(C)c1nc([C@H](N)[C@]23COC[C@H]2C3(F)F)ns1 | 2,044,902,599 | AWRIFLYGOPXOGG-FWWHASMVSA-N | 275.324 | 1.943 | 0 | 10 | CDAE | null | CC(C)c1nc([C@H](N)[C@]23COC[C@H]2C3(F)F)ns1 | true | CC(C)C1CCC(C(C)C23CCCC2C3(C)C)C1 | c1nc(CC23COCC2C3)ns1 | 275.324 | 62.6154 | 1.943 | 5 | 1 |
CCCOCCOCc1cccc(N)c1C(=O)OC | 228,924,458 | LDBTYRFYLFTLFJ-UHFFFAOYSA-N | 267.325 | 1.999 | 0 | 10 | CDAE | null | CCCOCCOCc1cccc(N)c1C(=O)OC | true | CCCCCCCCC1CCCC(C)C1C(C)CC | c1ccccc1 | 267.325 | 72.9599 | 1.9986 | 5 | 1 |
CO[C@H]1COCCN(c2nc3c(s2)C(=O)CCC3)C1 | 2,351,606,704 | GLCBVQBFZGSOFF-SECBINFHSA-N | 282.365 | 1.514 | 0 | 10 | CDAE | null | CO[C@H]1COCCN(c2nc3c(s2)C(=O)CCC3)C1 | true | CCC1CCCCC(C2CC3CCCC(C)C3C2)C1 | O=C1CCCc2nc(N3CCCOCC3)sc21 | 282.365 | 73.2115 | 1.5137 | 6 | 0 |
CN1CCN(C)[C@@H](CC(=O)CCCOC(F)(F)F)C1 | 713,428,335 | JCBDDQVHLGEVIW-JTQLQIEISA-N | 282.306 | 1.508 | 0 | 10 | CDAE | null | CN1CCN(C)[C@@H](CC(=O)CCCOC(F)(F)F)C1 | true | CC(CCCCC(C)(C)C)CC1CC(C)CCC1C | C1CNCCN1 | 282.306 | 64.78 | 1.508 | 4 | 0 |
CCN(C(=O)CNC[C@@H]1C[C@H]1C(=O)O)c1ccccc1 | 715,323,412 | KWYYASHOOLNCTJ-WCQYABFASA-N | 276.336 | 1.35 | 0 | 10 | CDAE | null | CCN(C(=O)CNC[C@@H]1C[C@H]1C(=O)O)c1ccccc1 | true | CCC(C(C)CCCC1CC1C(C)C)C1CCCCC1 | O=C(CNCC1CC1)Nc1ccccc1 | 276.336 | 76.5715 | 1.3498 | 3 | 2 |
CCN[C@@H](c1ccc(O)cc1)[C@@H](O)c1ccnn1C | 2,091,469,387 | ANZGBXBEUBKBHZ-KBPBESRZSA-N | 261.325 | 1.51 | 0 | 10 | CDAE | null | CCN[C@@H](c1ccc(O)cc1)[C@@H](O)c1ccnn1C | true | CCCC(C1CCC(C)CC1)C(C)C1CCCC1C | c1ccc(CCc2ccn[nH]2)cc1 | 261.325 | 72.6923 | 1.5099 | 5 | 3 |
COCCO[C@@H]1CCN(CC[C@@H]2CCCCO2)C1 | 444,751,152 | OAKIFBYXZNZRBJ-UONOGXRCSA-N | 257.374 | 1.683 | 0 | 10 | CDAE | null | COCCO[C@@H]1CCN(CC[C@@H]2CCCCO2)C1 | true | CCCCCC1CCC(CCC2CCCCC2)C1 | C1CCC(CCN2CCCC2)OC1 | 257.374 | 70.881 | 1.6829 | 4 | 0 |
CC(C)(c1nccs1)N1CC[C@H](NC2CC2)C1=O | 232,529,654 | IKYZDQVKYDQTDD-JTQLQIEISA-N | 265.382 | 1.731 | 0 | 10 | CDAE | null | CC(C)(c1nccs1)N1CC[C@H](NC2CC2)C1=O | true | CC1C(CC2CC2)CCC1C(C)(C)C1CCCC1 | O=C1C(NC2CC2)CCN1Cc1nccs1 | 265.382 | 71.4157 | 1.7311 | 4 | 1 |
CCC(N)(CC)c1cn(C[C@@H]2C[C@H]3OCC[C@H]3O2)nn1 | 2,182,586,531 | VHKVIPBNFLUMGE-QJPTWQEYSA-N | 280.372 | 1.199 | 0 | 10 | CDAE | null | CCC(N)(CC)c1cn(C[C@@H]2C[C@H]3OCC[C@H]3O2)nn1 | true | CCC(C)(CC)C1CCC(CC2CC3CCCC3C2)C1 | c1cn(CC2CC3OCCC3O2)nn1 | 280.372 | 74.1044 | 1.1985 | 6 | 1 |
CN[C@@](COC[C@H]1CCCCCO1)(C(=O)OC)C1CC1 | 2,152,633,860 | ANBCDWMZCCTHHS-UKRRQHHQSA-N | 285.384 | 1.503 | 0 | 10 | CDAE | null | CN[C@@](COC[C@H]1CCCCCO1)(C(=O)OC)C1CC1 | true | CCC(C)C(CC)(CCCC1CCCCCC1)C1CC1 | C1CCOC(COCCC2CC2)CC1 | 285.384 | 75.5577 | 1.5034 | 5 | 1 |
CCCc1nc(S[C@@H](C)C[C@@](C)(NC)C(N)=O)n[nH]1 | 714,119,320 | SEAWZQATJCVNGG-QPUJVOFHSA-N | 285.417 | 1.091 | 0 | 10 | CDAE | null | CCCc1nc(S[C@@H](C)C[C@@](C)(NC)C(N)=O)n[nH]1 | true | CCCC1CCC(CC(C)CC(C)(CC)C(C)C)C1 | c1nc[nH]n1 | 285.417 | 76.9728 | 1.0913 | 5 | 3 |
N[C@@H]1C[C@H](CN2CCC[C@H](n3cncn3)C2)C12CCC2 | 2,192,081,623 | OQSDDXHRHUNCML-HZSPNIEDSA-N | 275.4 | 1.433 | 0 | 10 | CDAE | null | N[C@@H]1C[C@H](CN2CCC[C@H](n3cncn3)C2)C12CCC2 | true | CC1CC(CC2CCCC(C3CCCC3)C2)C12CCC2 | c1ncn(C2CCCN(CC3CCC34CCC4)C2)n1 | 275.4 | 77.0994 | 1.4325 | 5 | 1 |
NC(=O)c1ccc(NC(=O)NC[C@H]2Cc3ccccc32)cn1 | 164,372,455 | LALZDCSCKOLDCU-LLVKDONJSA-N | 296.33 | 1.642 | 0 | 10 | CDAE | null | NC(=O)c1ccc(NC(=O)NC[C@H]2Cc3ccccc32)cn1 | true | CC(CCC1CC2CCCCC21)CC1CCC(C(C)C)CC1 | O=C(NCC1Cc2ccccc21)Nc1cccnc1 | 296.33 | 82.6633 | 1.6419 | 3 | 3 |
CCN1CC[C@H](N(C)C[C@@H]2C[C@@]2(C)COC)C1=O | 2,257,079,485 | AOMZPINJPSGSCI-OBJOEFQTSA-N | 254.374 | 1.212 | 0 | 10 | CDAE | null | CCN1CC[C@H](N(C)C[C@@H]2C[C@@]2(C)COC)C1=O | true | CCCC1(C)CC1CC(C)C1CCC(CC)C1C | O=C1NCCC1NCC1CC1 | 254.374 | 71.379 | 1.2116 | 3 | 0 |
CCCNC(=O)CCNC(=O)C1(c2ccc(F)cc2)CC1 | 342,195,166 | DTUPYSZEKSEOOD-UHFFFAOYSA-N | 292.354 | 1.89 | 0 | 10 | CDAE | null | CCCNC(=O)CCNC(=O)C1(c2ccc(F)cc2)CC1 | true | CCCCC(C)CCCC(C)C1(C2CCC(C)CC2)CC1 | c1ccc(C2CC2)cc1 | 292.354 | 78.2394 | 1.8898 | 2 | 2 |
OC1(C2CCC2)CCN([C@H]2CCNCC2(F)F)CC1 | 2,338,734,762 | FELLSEQMQLMRAO-LBPRGKRZSA-N | 274.355 | 1.611 | 0 | 10 | CDAE | null | OC1(C2CCC2)CCN([C@H]2CCNCC2(F)F)CC1 | true | CC1(C)CCCCC1C1CCC(C)(C2CCC2)CC1 | C1CC(C2CCN(C3CCNCC3)CC2)C1 | 274.355 | 69.3195 | 1.6106 | 3 | 2 |
C[C@@H]1CCOC[C@]1(SCCOC1CC1)C(=O)O | 2,306,993,741 | FNJVGMCIHZURNU-BXKDBHETSA-N | 260.355 | 1.778 | 0 | 10 | CDAE | null | C[C@@H]1CCOC[C@]1(SCCOC1CC1)C(=O)O | true | CC(C)C1(CCCCC2CC2)CCCCC1C | C1COCC(SCCOC2CC2)C1 | 260.355 | 66.3988 | 1.7784 | 4 | 1 |
C[C@H]1CC[C@H](C(=O)N[C@H]2C[C@H](C(F)(F)F)C2)N1 | 2,212,894,228 | YFBJQLBGLZWCRC-XSPKLOCKSA-N | 250.264 | 1.584 | 0 | 10 | CDAE | null | C[C@H]1CC[C@H](C(=O)N[C@H]2C[C@H](C(F)(F)F)C2)N1 | true | CC1CCC(C(C)CC2CC(C(C)(C)C)C2)C1 | O=C(NC1CCC1)C1CCCN1 | 250.264 | 56.3294 | 1.584 | 2 | 2 |
O=C(CN[C@@H]1COC2(CCCC2)C1)N1CCCCC1 | 2,122,304,412 | QGTSZIVKOTVLQB-ZDUSSCGKSA-N | 266.385 | 1.69 | 0 | 10 | CDAE | null | O=C(CN[C@@H]1COC2(CCCC2)C1)N1CCCCC1 | true | CC(CCC1CCC2(CCCC2)C1)C1CCCCC1 | O=C(CNC1COC2(CCCC2)C1)N1CCCCC1 | 266.385 | 73.9897 | 1.6902 | 3 | 1 |
Cn1cnc(CCCNc2cncc(Cl)n2)n1 | 1,118,186,763 | IRDKADSKLJBVQH-UHFFFAOYSA-N | 252.709 | 1.303 | 0 | 10 | CDAE | null | Cn1cnc(CCCNc2cncc(Cl)n2)n1 | true | CC1CCCC(CCCCC2CCC(C)C2)C1 | c1cnc(NCCCc2nc[nH]n2)cn1 | 252.709 | 64.8557 | 1.3032 | 6 | 1 |
COc1cc(C)c(C(=O)OCCCO)cc1OC | 259,445,811 | VPSHCOQFTNAKLM-UHFFFAOYSA-N | 254.282 | 1.551 | 0 | 10 | CDAE | null | COc1cc(C)c(C(=O)OCCCO)cc1OC | true | CCCCCC(C)C1CC(CC)C(CC)CC1C | c1ccccc1 | 254.282 | 66.2683 | 1.55142 | 5 | 1 |
CO[C@H]1CN(c2cc(N)cc(OC(C)C)c2)C[C@@H]1N | 1,876,546,232 | PZQJVWPIYJGILY-KBPBESRZSA-N | 265.357 | 1.218 | 0 | 10 | CDAE | null | CO[C@H]1CN(c2cc(N)cc(OC(C)C)c2)C[C@@H]1N | true | CCC1CC(C2CC(C)CC(CC(C)C)C2)CC1C | c1ccc(N2CCCC2)cc1 | 265.357 | 77.6038 | 1.2183 | 5 | 2 |
C[C@@H]1CCCN(C(=O)CCn2cccn2)[C@@H]1CNCCF | 1,732,531,351 | KQNFKQFYHGTLOP-ZIAGYGMSSA-N | 296.39 | 1.459 | 0 | 10 | CDAE | null | C[C@@H]1CCCN(C(=O)CCn2cccn2)[C@@H]1CNCCF | true | CCCCCC1C(C)CCCC1C(C)CCC1CCCC1 | O=C(CCn1cccn1)N1CCCCC1 | 296.39 | 79.5877 | 1.4594 | 4 | 1 |
C#C[C@@H](CCC)N1C(=O)[C@H](CC)NC(=O)[C@@H]1C(C)C | 229,889,519 | KIZDQASMEZOQEL-AVGNSLFASA-N | 264.369 | 1.55 | 0 | 10 | CDAE | null | C#C[C@@H](CCC)N1C(=O)[C@H](CC)NC(=O)[C@@H]1C(C)C | true | CCCC(CC)C1C(C)C(CC)CC(C)C1C(C)C | O=C1CNC(=O)CN1 | 264.369 | 75.2227 | 1.5499 | 2 | 1 |
C[C@@H](N)CCCN(C)C(=O)[C@H]1Cc2ccccc2O1 | 2,336,153,096 | HLUZVDFKYKYOJM-BXUZGUMPSA-N | 262.353 | 1.576 | 0 | 10 | CDAE | null | C[C@@H](N)CCCN(C)C(=O)[C@H]1Cc2ccccc2O1 | true | CC(C)CCCC(C)C(C)C1CC2CCCCC2C1 | c1ccc2c(c1)CCO2 | 262.353 | 75.0824 | 1.5759 | 3 | 1 |
NC[C@@H]1[C@@H]2C[C@H]2CN1C(=O)c1ccccc1OC(F)F | 2,198,994,470 | KCCFKVQXOUVUDB-JMJZKYOTSA-N | 282.29 | 1.707 | 0 | 10 | CDAE | null | NC[C@@H]1[C@@H]2C[C@H]2CN1C(=O)c1ccccc1OC(F)F | true | CCC1C2CC2CC1C(C)C1CCCCC1CC(C)C | O=C(c1ccccc1)N1CC2CC2C1 | 282.29 | 68.5499 | 1.7072 | 3 | 1 |
Cc1cc(C(N)=S)ccc1NC[C@@H]1CN2CCN1CC2 | 397,601,615 | LZWOEZBRXSVIBG-CYBMUJFWSA-N | 290.436 | 1.041 | 0 | 10 | CDAE | null | Cc1cc(C(N)=S)ccc1NC[C@@H]1CN2CCN1CC2 | true | CC(C)C1CCC(CCC2CC3CCC2CC3)C(C)C1 | c1ccc(NCC2CN3CCN2CC3)cc1 | 290.436 | 87.3571 | 1.04092 | 4 | 2 |
CO[C@H](C)c1noc([C@H](N)Cc2cncs2)n1 | 718,995,754 | LZQZNRMFJJILGH-HTRCEHHLSA-N | 254.315 | 1.476 | 0 | 10 | CDAE | null | CO[C@H](C)c1noc([C@H](N)Cc2cncs2)n1 | true | CCC(C)C1CCC(C(C)CC2CCCC2)C1 | c1noc(CCc2cncs2)n1 | 254.315 | 62.4684 | 1.476 | 7 | 1 |
O=C(NC[C@@H]1CCCC[C@H]1O)[C@@H]1NC[C@@H]2CCC[C@H]21 | 2,331,081,837 | BHXCLHJYMKMGTC-ODXJTPSBSA-N | 266.385 | 1.042 | 0 | 10 | CDAE | null | O=C(NC[C@@H]1CCCC[C@H]1O)[C@@H]1NC[C@@H]2CCC[C@H]21 | true | CC1CCCCC1CCC(C)C1CCC2CCCC21 | O=C(NCC1CCCCC1)C1NCC2CCCC21 | 266.385 | 73.5962 | 1.0418 | 3 | 3 |
Cc1ccn([C@H](C)CC(=O)N2CCC(C3(O)CC3)CC2)n1 | 616,517,021 | VQFAWIXAJYHEFY-CYBMUJFWSA-N | 291.395 | 1.906 | 0 | 10 | CDAE | null | Cc1ccn([C@H](C)CC(=O)N2CCC(C3(O)CC3)CC2)n1 | true | CC1CCC(C(C)CC(C)C2CCC(C3(C)CC3)CC2)C1 | O=C(CCn1cccn1)N1CCC(C2CC2)CC1 | 291.395 | 79.7798 | 1.90612 | 4 | 1 |
N[C@@H]1C[C@@H]2C[C@H](NC(=O)COc3ccc(Cl)cc3)C[C@H]12 | 2,202,032,802 | RQWXXNWIYZQHLT-DTCNJJKHSA-N | 294.782 | 1.961 | 0 | 10 | CDAE | null | N[C@@H]1C[C@@H]2C[C@H](NC(=O)COc3ccc(Cl)cc3)C[C@@H]21 | false | CC1CCC(CCC(C)CC2CC3CC(C)C3C2)CC1 | O=C(COc1ccccc1)NC1CC2CCC2C1 | 294.782 | 77.6841 | 1.9608 | 3 | 2 |
CN(C[C@]12COC[C@@H]1C2)[C@H]1CCCC(C)(C)[C@@H]1O | 689,271,103 | CVHBYGXIRHJFML-RMRHIDDWSA-N | 253.386 | 1.894 | 0 | 10 | CDAE | null | CN(C[C@]12COC[C@@H]1C2)[C@H]1CCCC(C)(C)[C@@H]1O | true | CC(CC12CCCC1C2)C1CCCC(C)(C)C1C | C1CCC(NCC23COCC2C3)CC1 | 253.386 | 71.4158 | 1.8943 | 3 | 1 |
CC(C)[C@@H]1C[C@H](NC[C@@H](O)COC(C)(C)C)CO1 | 691,415,922 | RMHRNZVCIVGFAP-XQQFMLRXSA-N | 259.39 | 1.566 | 0 | 10 | CDAE | null | CC(C)[C@@H]1C[C@H](NC[C@@H](O)COC(C)(C)C)CO1 | true | CC(CCC1CCC(C(C)C)C1)CCC(C)(C)C | C1CCOC1 | 259.39 | 72.6975 | 1.5655 | 4 | 2 |
COCCNCc1occc1CN1CCO[C@H](C)CC1 | 2,202,682,671 | XNNBXVOJSALHPQ-CYBMUJFWSA-N | 282.384 | 1.626 | 0 | 10 | CDAE | null | COCCNCc1occc1CN1CCO[C@H](C)CC1 | true | CCCCCCC1CCCC1CC1CCCC(C)CC1 | c1cc(CN2CCCOCC2)co1 | 282.384 | 77.5987 | 1.6264 | 5 | 1 |
CCCCc1nc(CN2C[C@H]3CCC(=O)[C@@H]3C2)no1 | 2,113,480,968 | JRJVOLAUEGIGDI-GHMZBOCLSA-N | 263.341 | 1.823 | 0 | 10 | CDAE | null | CCCCc1nc(CN2C[C@H]3CCC(=O)[C@@H]3C2)no1 | true | CCCCC1CCC(CC2CC3CCC(C)C3C2)C1 | O=C1CCC2CN(Cc3ncon3)CC12 | 263.341 | 69.408 | 1.8231 | 5 | 0 |
CCCn1cc([C@@H](C)NCCOC[C@H]2CCOC2)nn1 | 902,795,992 | IYKSFPCNKSXWEF-OLZOCXBDSA-N | 282.388 | 1.392 | 0 | 10 | CDAE | null | CCCn1cc([C@@H](C)NCCOC[C@H]2CCOC2)nn1 | true | CCCC1CCC(C(C)CCCCCC2CCCC2)C1 | c1[nH]nnc1CNCCOCC1CCOC1 | 282.388 | 76.4757 | 1.3918 | 6 | 1 |
O=C(NC1C[C@@H]2[C@@H](C1)C2(F)F)c1ccc(CO)nc1 | 1,632,705,012 | SMIMPQAXWFJWJV-GHMZBOCLSA-N | 268.263 | 1.347 | 0 | 10 | CDAE | null | O=C(NC1C[C@@H]2[C@@H](C1)C2(F)F)c1ccc(CO)nc1 | true | CCC1CCC(C(C)CC2CC3C(C2)C3(C)C)CC1 | O=C(NC1CC2CC2C1)c1cccnc1 | 268.263 | 62.575 | 1.3474 | 3 | 2 |
NC[C@@H]1CCCC2(CCC2)[C@]1(O)CC1CS(=O)(=O)C1 | 1,924,823,175 | NZMUYYGZAAYEPX-JSGCOSHPSA-N | 287.425 | 1.081 | 0 | 10 | CDAE | null | NC[C@@H]1CCCC2(CCC2)[C@]1(O)CC1CS(=O)(=O)C1 | true | CCC1CCCC2(CCC2)C1(C)CC1CC(C)(C)C1 | O=S1(=O)CC(CC2CCCCC23CCC3)C1 | 287.425 | 74.39 | 1.0813 | 4 | 2 |
C[C@H]1CCO[C@H]1CCNC(=O)[C@@]12CC[C@@H](CNC1)C2 | 2,114,448,517 | FSBCFLRBVIFWHU-SFDCQRBFSA-N | 266.385 | 1.307 | 0 | 10 | CDAE | null | C[C@H]1CCO[C@H]1CCNC(=O)[C@@]12CC[C@@H](CNC1)C2 | true | CC1CCCC1CCCC(C)C12CCCC(CC1)C2 | O=C(NCCC1CCCO1)C12CCC(CNC1)C2 | 266.385 | 73.7914 | 1.3074 | 3 | 2 |
Cc1nn(C)c(C)c1CC(=O)NC[C@@H]1C[C@H]1C1CC1 | 456,867,774 | BNTMRDBXKCRBON-JSGCOSHPSA-N | 261.369 | 1.742 | 0 | 10 | CDAE | null | Cc1nn(C)c(C)c1CC(=O)NC[C@@H]1C[C@H]1C1CC1 | true | CC(CCC1CC1C1CC1)CC1C(C)CC(C)C1C | O=C(Cc1cn[nH]c1)NCC1CC1C1CC1 | 261.369 | 73.7167 | 1.74174 | 3 | 1 |
C[C@H](C(=O)O)N(Cc1cc(C2CC2)n(C)n1)C1CC1 | 1,969,293,771 | BNRFIXATNQXEGA-SECBINFHSA-N | 263.341 | 1.735 | 0 | 10 | CDAE | null | C[C@H](C(=O)O)N(Cc1cc(C2CC2)n(C)n1)C1CC1 | true | CC(C)C(C)C(CC1CC(C)C(C2CC2)C1)C1CC1 | c1c(CNC2CC2)n[nH]c1C1CC1 | 263.341 | 70.8458 | 1.735 | 4 | 1 |
CN[C@@H]1CCC[C@@H](NC(=O)[C@H]2CCCCO2)CC1 | 2,034,607,128 | SGRRGQDBVFUBHT-JHJVBQTASA-N | 254.374 | 1.592 | 0 | 10 | CDAE | null | CN[C@@H]1CCC[C@@H](NC(=O)[C@H]2CCCCO2)CC1 | true | CCC1CCCC(CC(C)C2CCCCC2)CC1 | O=C(NC1CCCCCC1)C1CCCCO1 | 254.374 | 71.4544 | 1.5924 | 3 | 2 |
CN(C)c1ncc2nc([C@](C)(N)CC(F)F)nc-2[nH]1 | 2,118,501,148 | WCQBMRFZWVVICG-LLVKDONJSA-N | 270.287 | 1.2 | 0 | 10 | CDAE | null | CN(C)c1ncc2nc([C@](C)(N)CC(F)F)nc-2[nH]1 | true | CC(C)CC(C)(C)C1CC2CCC(C(C)C)CC2C1 | c1nc2cnc[nH]c-2n1 | 270.287 | 67.2871 | 1.1996 | 5 | 2 |
CCn1ncc(N)c1O[C@H]1CCC2(CCC2)NC1 | 2,223,806,684 | LYCWIBPRWYMDEE-JTQLQIEISA-N | 250.346 | 1.539 | 0 | 10 | CDAE | null | CCn1ncc(N)c1O[C@H]1CCC2(CCC2)NC1 | true | CCC1CCC(C)C1CC1CCC2(CCC2)CC1 | c1cc(OC2CCC3(CCC3)NC2)[nH]n1 | 250.346 | 70.5481 | 1.5387 | 5 | 2 |
CN=c1nc(N2CCC[C@@H]2[C@@H](C)F)c2nc[nH]c2[nH]1 | 2,124,808,798 | PRTCJANAIGPSGY-HTQZYQBOSA-N | 264.308 | 1.143 | 0 | 10 | CDAE | null | CN=c1nc(N2CCC[C@@H]2[C@@H](C)F)c2nc[nH]c2[nH]1 | true | CCC1CC2CCCC2C(C2CCCC2C(C)C)C1 | N=c1nc(N2CCCC2)c2nc[nH]c2[nH]1 | 264.308 | 70.6644 | 1.1433 | 4 | 2 |
C[C@H](CCNC(=N)N1CCOCC1)C(F)(F)F | 2,001,748,863 | LPTTYWQNKYQBDJ-MRVPVSSYSA-N | 253.268 | 1.431 | 0 | 10 | CDAE | null | C[C@H](CCNC(=N)N1CCOCC1)C(F)(F)F | true | CC(CCCC(C)C(C)(C)C)C1CCCCC1 | C1COCCN1 | 253.268 | 57.9574 | 1.43147 | 2 | 2 |
Cc1nn(CC(=O)N[C@H]2CN(C)CC2(C)C)c(C)c1Cl | 1,363,590,371 | DDXISXOTQQJOSZ-NSHDSACASA-N | 298.818 | 1.61 | 0 | 10 | CDAE | null | Cc1nn(CC(=O)N[C@H]2CN(C)CC2(C)C)c(C)c1Cl | true | CC(CC1CC(C)C(C)C1C)CC1CC(C)CC1(C)C | O=C(Cn1cccn1)NC1CCNC1 | 298.818 | 79.9197 | 1.60974 | 4 | 1 |
CC[C@]1(C)OCCC[C@@H]1N[C@@H]1C[C@H](O)[C@@H](OC)C1 | 2,067,185,734 | YEYYFVJBEJVDHB-QMVSFRDZSA-N | 257.374 | 1.462 | 0 | 10 | CDAE | null | CC[C@]1(C)OCCC[C@@H]1N[C@H]1C[C@H](OC)[C@@H](O)C1 | false | CCC1CC(CC2CCCCC2(C)CC)CC1C | C1CCC(NC2CCCOC2)C1 | 257.374 | 70.6315 | 1.462 | 4 | 2 |
O=C(O)c1cncnc1COc1cccc(CO)c1 | 230,393,917 | IEAHPSWNIKMHQK-UHFFFAOYSA-N | 260.249 | 1.246 | 0 | 10 | CDAE | null | O=C(O)c1cncnc1COc1cccc(CO)c1 | true | CCC1CCCC(CCC2CCCCC2C(C)C)C1 | c1ccc(OCc2ccncn2)cc1 | 260.249 | 65.6881 | 1.2461 | 5 | 2 |
CCN=c1nc(N2CC[C@@H]3CC[C@@H](O)[C@H]2C3)c(C)c[nH]1 | 2,355,741,180 | ASTKWHWNQGEORD-YNEHKIRRSA-N | 276.384 | 1.378 | 0 | 10 | CDAE | null | CCN=c1nc(N2CC[C@@H]3CC[C@@H](O)[C@H]2C3)c(C)c[nH]1 | true | CCCC1CCC(C)C(C2CCC3CCC(C)C2C3)C1 | N=c1nc(N2CCC3CCCC2C3)cc[nH]1 | 276.384 | 78.5275 | 1.37842 | 4 | 2 |
Cc1cn2ccc(NC(=O)N[C@@H]3CCCN(C)C3)cc2n1 | 668,152,644 | UFBVTHXZUMOATI-CYBMUJFWSA-N | 287.367 | 1.858 | 0 | 10 | CDAE | null | Cc1cn2ccc(NC(=O)N[C@@H]3CCCN(C)C3)cc2n1 | true | CC1CCCC(CC(C)CC2CCC3CC(C)CC3C2)C1 | O=C(Nc1ccn2ccnc2c1)NC1CCCNC1 | 287.367 | 82.6024 | 1.85842 | 4 | 2 |
CO[C@@H](CNC(=O)COCc1cc(C)no1)C(C)(C)C | 193,718,494 | YGJPISPICLCXAG-LBPRGKRZSA-N | 284.356 | 1.677 | 0 | 10 | CDAE | null | CO[C@@H](CNC(=O)COCc1cc(C)no1)C(C)(C)C | true | CCC(CCC(C)CCCC1CCC(C)C1)C(C)(C)C | c1cnoc1 | 284.356 | 74.1577 | 1.67692 | 5 | 1 |
COc1cc(NC[C@H]2CCCC[C@@H]2CO)nc(N)n1 | 234,919,844 | OQMXGUYJDSKDMF-NXEZZACHSA-N | 266.345 | 1.278 | 0 | 10 | CDAE | null | COc1cc(NC[C@H]2CCCC[C@@H]2CO)nc(N)n1 | true | CCC1CC(C)CC(CCC2CCCCC2CC)C1 | c1cc(NCC2CCCCC2)ncn1 | 266.345 | 74.0199 | 1.278 | 6 | 3 |
N[S@](=O)(=NC1[C@H]2CC[C@H]3C[C@H]2CC[C@@H]13)N1CCOCC1 | 2,205,264,748 | OICDBTYGUCJPFU-HBZWIGNQSA-N | 299.44 | 1.4 | 0 | 10 | CDAE | null | N[S@](=O)(=NC1[C@H]2CC[C@H]3C[C@H]2CC[C@@H]13)N1CCOCC1 | true | CC(C)(CC1C2CCC3CC2CCC31)C1CCCCC1 | O=[SH](=NC1C2CCC3CC2CCC31)N1CCOCC1 | 299.44 | 77.9828 | 1.4 | 3 | 1 |
NC[C@H](C[C@H]1CCOC1)NC(=O)CC[C@H]1CCCCO1 | 2,195,508,810 | YZNGAJBZQTVXMS-HZSPNIEDSA-N | 284.4 | 1.206 | 0 | 10 | CDAE | null | NC[C@H](C[C@H]1CCOC1)NC(=O)CC[C@H]1CCCCO1 | true | CCC(CC(C)CCC1CCCCC1)CC1CCCC1 | O=C(CCC1CCCCO1)NCCC1CCOC1 | 284.4 | 77.3531 | 1.2058 | 4 | 2 |
Cn1nc(Br)cc1[C@@H](O)Cc1ccncc1 | 691,629,463 | WBDLUIBUVUHBSG-JTQLQIEISA-N | 282.141 | 1.854 | 0 | 10 | CDAE | null | Cn1nc(Br)cc1[C@@H](O)Cc1ccncc1 | true | CC1CC(C)C(C(C)CC2CCCCC2)C1 | c1cc(CCc2ccn[nH]2)ccn1 | 282.141 | 63.8088 | 1.8537 | 4 | 1 |
C[C@H]1C[C@@H]1C(=O)N1C[C@@H]2CCC[C@H](C1)N2C(=O)CCCF | 1,393,904,780 | OQKFSYWQQCFMAK-FQUUOJAGSA-N | 296.386 | 1.984 | 0 | 10 | CDAE | null | C[C@H]1C[C@@H]1C(=O)N1C[C@H]2CCC[C@@H](C1)N2C(=O)CCCF | false | CCCCC(C)C1C2CCCC1CC(C(C)C1CC1C)C2 | O=C(C1CC1)N1CC2CCCC(C1)N2 | 296.386 | 77.333 | 1.984 | 2 | 0 |
CCN(CC)C(=O)CCNC1(CO)CC(C)(C)C1 | 2,053,479,030 | CQHHRLCFAWMIHJ-UHFFFAOYSA-N | 256.39 | 1.386 | 0 | 10 | CDAE | null | CCN(CC)C(=O)CCNC1(CO)CC(C)(C)C1 | true | CCC(CC)C(C)CCCC1(CC)CC(C)(C)C1 | C1CCC1 | 256.39 | 73.3795 | 1.3856 | 3 | 2 |
CN(C[C@](O)(CN)[C@@H]1CC1(F)F)[C@@H]1CCC(C)(C)C1 | 2,352,318,416 | LUFZBTDDXLCXPW-NTZNESFSSA-N | 276.371 | 1.842 | 0 | 10 | CDAE | null | CN(C[C@](O)(CN)[C@@H]1CC1(F)F)[C@@H]1CCC(C)(C)C1 | true | CCC(C)(CC(C)C1CCC(C)(C)C1)C1CC1(C)C | C1CCC(NCCC2CC2)C1 | 276.371 | 71.1082 | 1.8419 | 3 | 2 |
Cc1ccc2ccc(C(=O)CCn3ccnn3)nc2n1 | 2,234,975,164 | GXFFBJQAEZYAOW-UHFFFAOYSA-N | 267.292 | 1.803 | 0 | 10 | CDAE | null | Cc1ccc2ccc(C(=O)CCn3ccnn3)nc2n1 | true | CC1CCC2CCC(C(C)CCC3CCCC3)CC2C1 | O=C(CCn1ccnn1)c1ccc2cccnc2n1 | 267.292 | 73.2445 | 1.80272 | 6 | 0 |
CC(=O)c1csc(NC(=O)[C@@H]2C[C@@H]3CC[C@H]2N3)n1 | 2,296,590,291 | CBLKSFWQRTVZEX-DJLDLDEBSA-N | 265.338 | 1.425 | 0 | 10 | CDAE | null | CC(=O)c1csc(NC(=O)[C@@H]2C[C@@H]3CC[C@H]2N3)n1 | true | CC(C)C1CCC(CC(C)C2CC3CCC2C3)C1 | O=C(Nc1nccs1)C1CC2CCC1N2 | 265.338 | 68.8009 | 1.4247 | 5 | 2 |
COc1ccc(CNC(=O)CN2CC[C@H](C(C)=O)C2)cc1 | 1,848,544,442 | PHKLLWBELFCVCE-AWEZNQCLSA-N | 290.363 | 1.222 | 0 | 10 | CDAE | null | COc1ccc(CNC(=O)CN2CC[C@H](C(C)=O)C2)cc1 | true | CCC1CCC(CCC(C)CC2CCC(C(C)C)C2)CC1 | O=C(CN1CCCC1)NCc1ccccc1 | 290.363 | 80.0687 | 1.2223 | 4 | 1 |
Cc1nc(CNC(=O)N2CCC(CCCO)CC2)no1 | 360,547,957 | VCELCEVTXZGGFQ-UHFFFAOYSA-N | 282.344 | 1.072 | 0 | 10 | CDAE | null | Cc1nc(CNC(=O)N2CCC(CCCO)CC2)no1 | true | CCCCC1CCC(C(C)CCC2CCC(C)C2)CC1 | O=C(NCc1ncon1)N1CCCCC1 | 282.344 | 71.8875 | 1.07212 | 5 | 2 |
C[C@H]1OCC[C@H]1CN=c1[nH]cc2c(c1CO)CCC2 | 2,337,572,782 | KBJNSZKCNJSAEO-MNOVXSKESA-N | 262.353 | 1.321 | 0 | 10 | CDAE | null | C[C@H]1OCC[C@H]1CN=c1[nH]cc2c(c1CO)CCC2 | true | CCC1C(CCC2CCCC2C)CCC2CCCC21 | c1[nH]c(=NCC2CCOC2)cc2c1CCC2 | 262.353 | 72.6915 | 1.3214 | 3 | 2 |
O=C(N[C@H]1C[C@H](CNCCF)C1)c1cncnc1C1CC1 | 1,700,643,083 | AQOHZEHDQBENRG-UMSPYCQHSA-N | 292.358 | 1.422 | 0 | 10 | CDAE | null | O=C(N[C@H]1C[C@H](CNCCF)C1)c1cncnc1C1CC1 | true | CCCCCC1CC(CC(C)C2CCCCC2C2CC2)C1 | O=C(NC1CCC1)c1cncnc1C1CC1 | 292.358 | 76.8299 | 1.4215 | 4 | 2 |
C[C@@H]1CN(C[C@H](N)c2cccc(F)c2F)CCN1C | 300,502,882 | HKRVNKIJAHHWEQ-MFKMUULPSA-N | 269.339 | 1.601 | 0 | 10 | CDAE | null | C[C@@H]1CN(C[C@H](N)c2cccc(F)c2F)CCN1C | true | CC1CCC(CC(C)C2CCCC(C)C2C)CC1C | c1ccc(CCN2CCNCC2)cc1 | 269.339 | 71.8184 | 1.6005 | 3 | 1 |
C[C@@H]1CC2CC(C(=O)N3CCCCC34CNC4)(C2)O1 | 2,342,326,367 | OQBUWGAUEFMGBP-XIKARTHZSA-N | 264.369 | 1.299 | 0 | 10 | CDAE | null | C[C@@H]1CC2CC(C(=O)N3CCCCC34CNC4)(C2)O1 | true | CC1CC2CC(C(C)C3CCCCC34CCC4)(C1)C2 | O=C(N1CCCCC12CNC2)C12CC(CCO1)C2 | 264.369 | 71.7837 | 1.2985 | 3 | 1 |
CCOC(=O)c1cn([C@@H]2C[C@H]3CNC[C@]3(C)C2)cn1 | 2,225,168,138 | YPLGFRXZLUXSJH-WDMOLILDSA-N | 263.341 | 1.62 | 0 | 10 | CDAE | null | CCOC(=O)c1cn([C@@H]2C[C@H]3CNC[C@]3(C)C2)cn1 | true | CCCC(C)C1CCC(C2CC3CCCC3(C)C2)C1 | c1cn(C2CC3CNCC3C2)cn1 | 263.341 | 70.9212 | 1.6204 | 5 | 1 |
NCc1cccnc1NC(=O)c1nccnc1Cl | 701,013,831 | FEMJGVUHTLGYLU-UHFFFAOYSA-N | 263.688 | 1.236 | 0 | 10 | CDAE | null | NCc1cccnc1NC(=O)c1nccnc1Cl | true | CCC1CCCCC1CC(C)C1CCCCC1C | O=C(Nc1ccccn1)c1cnccn1 | 263.688 | 67.1236 | 1.236 | 5 | 2 |
O=C1N[C@@H](C(=O)N2CC[C@@H]2Cc2ccccc2)CS1 | 760,703,085 | XAQKUKQSNVMUBB-VXGBXAGGSA-N | 276.361 | 1.655 | 0 | 10 | CDAE | null | O=C1N[C@@H](C(=O)N2CC[C@@H]2Cc2ccccc2)CS1 | true | CC1CCC(C(C)C2CCC2CC2CCCCC2)C1 | O=C1NC(C(=O)N2CCC2Cc2ccccc2)CS1 | 276.361 | 75.0417 | 1.655 | 3 | 1 |
CNc1ccc(O[C@H]2CS(=O)(=O)C[C@H]2OC(C)C)cc1 | 696,610,021 | ZYXXVGOPUSEPJS-KGLIPLIRSA-N | 299.392 | 1.698 | 0 | 10 | CDAE | null | CNc1ccc(O[C@H]2CS(=O)(=O)C[C@H]2OC(C)C)cc1 | true | CCC1CCC(CC2CC(C)(C)CC2CC(C)C)CC1 | O=S1(=O)CCC(Oc2ccccc2)C1 | 299.392 | 79.0675 | 1.6977 | 5 | 1 |
NC1CC2(C1)[C@H](C(=O)N1CC(C3CCC3)C1)C2(F)F | 2,142,057,578 | SOBQAPJNNPSXLG-AKJDGMEZSA-N | 270.323 | 1.618 | 0 | 10 | CDAE | null | NC1CC2(C1)[C@H](C(=O)N1CC(C3CCC3)C1)C2(F)F | true | CC1CC2(C1)C(C(C)C1CC(C3CCC3)C1)C2(C)C | O=C(C1CC12CCC2)N1CC(C2CCC2)C1 | 270.323 | 65.4904 | 1.6175 | 2 | 1 |
OCC(CO)(Cc1ccns1)c1ccccc1F | 694,523,758 | JVCOHDOGGPQRCB-UHFFFAOYSA-N | 267.325 | 1.747 | 0 | 10 | CDAE | null | OCC(CO)(Cc1ccns1)c1ccccc1F | true | CCC(CC)(CC1CCCC1)C1CCCCC1C | c1ccc(CCc2ccns2)cc1 | 267.325 | 68.0676 | 1.7473 | 4 | 2 |
Cc1cnc([C@@H](C)N2[C@H]3CCC[C@@H]2CNC3)c(C)n1 | 2,336,509,391 | UNYATXMPDIAGHR-MCIONIFRSA-N | 260.385 | 1.981 | 0 | 10 | CDAE | null | Cc1cnc([C@@H](C)N2[C@@H]3CCC[C@H]2CNC3)c(C)n1 | false | CC1CCC(C(C)C2C3CCCC2CCC3)C(C)C1 | c1cnc(CN2C3CCCC2CNC3)cn1 | 260.385 | 76.0567 | 1.98074 | 4 | 1 |
Cc1cc([C@H](NN)c2cnn(C)c2C(C)(F)F)no1 | 2,134,086,093 | ULARMVNNFQUUAD-SECBINFHSA-N | 271.271 | 1.381 | 0 | 10 | CDAE | null | Cc1cc([C@H](NN)c2cnn(C)c2C(C)(F)F)no1 | true | CCC(C1CCC(C)C1)C1CCC(C)C1C(C)(C)C | c1cc(Cc2cn[nH]c2)no1 | 271.271 | 63.1821 | 1.38092 | 6 | 2 |
CC[C@H](C)[C@H](NC)C(=O)N1C[C@]23CC[C@@]2(COC3)C1 | 2,118,384,807 | HMDMROFFJKLPKX-JURCDPSOSA-N | 266.385 | 1.26 | 0 | 10 | CDAE | null | CC[C@H](C)[C@H](NC)C(=O)N1C[C@]23CC[C@@]2(COC3)C1 | true | CCC(C)C(CC)C(C)C1CC23CCCC2(CC3)C1 | C1CC23CNCC12COC3 | 266.385 | 73.8017 | 1.2595 | 3 | 1 |
CO[C@H]1CN[C@@](C)(C(=O)N(C)C2CCCCCC2)C1 | 701,580,471 | KYHQXYDUKFIZFN-UKRRQHHQSA-N | 268.401 | 1.935 | 0 | 10 | CDAE | null | CO[C@H]1CN[C@@](C)(C(=O)N(C)C2CCCCCC2)C1 | true | CCC1CCC(C)(C(C)C(C)C2CCCCCC2)C1 | O=C(NC1CCCCCC1)C1CCCN1 | 268.401 | 76.0817 | 1.9346 | 3 | 1 |
Cn1c(Cl)cnc1CSC[C@H]1COCCO1 | 842,175,005 | PDXGHQYRMKDXDE-MRVPVSSYSA-N | 262.762 | 1.722 | 0 | 10 | CDAE | null | Cn1c(Cl)cnc1CSC[C@H]1COCCO1 | true | CC1CCC(CCCC2CCCCC2)C1C | c1c[nH]c(CSCC2COCCO2)n1 | 262.762 | 64.939 | 1.7221 | 5 | 0 |
C[C@@H](OC(=O)[C@@H]1C[C@H]2CNC[C@H]1C2)C(F)(F)F | 1,998,000,360 | AHRVFOKCVHECJH-BZNPZCIMSA-N | 251.248 | 1.726 | 0 | 10 | CDAE | null | C[C@@H](OC(=O)[C@@H]1C[C@H]2CNC[C@H]1C2)C(F)(F)F | true | CC(CC(C)C(C)(C)C)C1CC2CCCC1C2 | C1CC2CNCC1C2 | 251.248 | 54.1827 | 1.726 | 3 | 1 |
CNC(=O)N1CCN(C[C@]23CCCC[C@@H]2C3)CC1 | 2,074,062,370 | DEJFVKXIRQWIQH-TZMCWYRMSA-N | 251.374 | 1.524 | 0 | 10 | CDAE | null | CNC(=O)N1CCN(C[C@]23CCCC[C@@H]2C3)CC1 | true | CCC(C)C1CCC(CC23CCCCC2C3)CC1 | C1CCC2(CN3CCNCC3)CC2C1 | 251.374 | 71.4767 | 1.5237 | 2 | 1 |
CO[C@@H]1COCC[C@@]12NC[C@]1(CCCC1(C)C)O2 | 2,081,694,445 | QOHUJWWBCIKHQQ-XBFCOCLRSA-N | 255.358 | 1.687 | 0 | 10 | CDAE | null | CO[C@@H]1COCC[C@@]12NC[C@]1(CCCC1(C)C)O2 | true | CCC1CCCCC12CCC1(CCCC1(C)C)C2 | C1CCC2(C1)CNC1(CCOCC1)O2 | 255.358 | 68.4147 | 1.6867 | 4 | 1 |
C[C@@H]1OCCN2c3cc(Cl)ccc3NC(=O)[C@H]12 | 328,297,232 | CQCFTOBZVCNJAW-CPCISQLKSA-N | 252.701 | 1.886 | 0 | 10 | CDAE | null | C[C@@H]1OCCN2c3cc(Cl)ccc3NC(=O)[C@H]12 | true | CC1CCC2CC(C)C3C(C)CCCC3C2C1 | O=C1Nc2ccccc2N2CCOCC12 | 252.701 | 66.6297 | 1.8858 | 3 | 1 |
CC(C)N(Cc1ccccc1)S(=O)(=O)CC(=O)O | 20,245,539 | NMQQLALHVUWNRW-UHFFFAOYSA-N | 271.338 | 1.311 | 0 | 10 | CDAE | null | CC(C)N(Cc1ccccc1)S(=O)(=O)CC(=O)O | true | CC(C)CC(C)(C)C(CC1CCCCC1)C(C)C | c1ccccc1 | 271.338 | 68.5436 | 1.3114 | 3 | 1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.