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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CC(C)N(CC(N)=S)C(=O)[C@@H]1CCc2ccccc2O1 | 700,660,913 | FLNZMENPEKTSLG-ZDUSSCGKSA-N | 292.404 | 1.903 | 0 | 10 | CDAE | null | CC(C)N(CC(N)=S)C(=O)[C@@H]1CCc2ccccc2O1 | true | CC(C)CC(C(C)C)C(C)C1CCC2CCCCC2C1 | c1ccc2c(c1)CCCO2 | 292.404 | 82.8134 | 1.9033 | 3 | 1 |
N[C@H](Cc1ccncc1F)[C@@H]1CCCCS1(=O)=O | 2,033,940,571 | RPEBEGHGWBZNGA-NEPJUHHUSA-N | 272.345 | 1.058 | 0 | 10 | CDAE | null | N[C@H](Cc1ccncc1F)[C@@H]1CCCCS1(=O)=O | true | CC1CCCCC1CC(C)C1CCCCC1(C)C | O=S1(=O)CCCCC1CCc1ccncc1 | 272.345 | 67.3002 | 1.0578 | 4 | 1 |
CC(C)(C)[C@@H](O)[C@@H](N)C(=O)N1CCCC2(CCC2)CC1 | 2,192,848,751 | LIPSQRVTDFXASD-OLZOCXBDSA-N | 282.428 | 1.904 | 0 | 10 | CDAE | null | CC(C)(C)[C@@H](O)[C@@H](N)C(=O)N1CCCC2(CCC2)CC1 | true | CC(C1CCCC2(CCC2)CC1)C(C)C(C)C(C)(C)C | C1CNCCC2(C1)CCC2 | 282.428 | 80.1522 | 1.9035 | 3 | 2 |
O=C(O)[C@@H]1CN(C(=O)C(C2CC2)C2CC2)CCS1 | 699,261,018 | RLXUBSNTTSGUAY-JTQLQIEISA-N | 269.366 | 1.451 | 0 | 10 | CDAE | null | O=C(O)[C@@H]1CN(C(=O)C(C2CC2)C2CC2)CCS1 | true | CC(C)C1CCCC(C(C)C(C2CC2)C2CC2)C1 | O=C(C(C1CC1)C1CC1)N1CCSCC1 | 269.366 | 69.3998 | 1.4512 | 3 | 1 |
N[C@@H]1CC[C@@H](c2cn(C[C@H]3CCCOCC3)nn2)C1 | 2,141,966,969 | POPHJEWENRGZHF-YNEHKIRRSA-N | 264.373 | 1.69 | 0 | 10 | CDAE | null | N[C@@H]1CC[C@@H](c2cn(C[C@H]3CCCOCC3)nn2)C1 | true | CC1CCC(C2CCC(CC3CCCCCC3)C2)C1 | c1c(C2CCCC2)nnn1CC1CCCOCC1 | 264.373 | 72.7494 | 1.6896 | 5 | 1 |
CC[C@H](C)NC[C@@]1(C[C@H]2CCS(=O)(=O)N2)C=CCC1 | 2,231,546,389 | QYBUVSKXFYLGEK-MJBXVCDLSA-N | 286.441 | 1.793 | 0 | 10 | CDAE | null | CC[C@H](C)NC[C@@]1(C[C@H]2CCS(=O)(=O)N2)C=CCC1 | true | CCC(C)CCC1(CC2CCC(C)(C)C2)CCCC1 | O=S1(=O)CCC(CC2C=CCC2)N1 | 286.441 | 78.5072 | 1.7927 | 3 | 2 |
CC(C)=CCNC[C@H](C)NC(=O)[C@@]12CCCN(CC1)C2 | 1,733,021,785 | OLXIKGKAHJOMJK-HOCLYGCPSA-N | 279.428 | 1.533 | 0 | 10 | CDAE | null | CC(C)=CCNC[C@H](C)NC(=O)[C@@]12CCCN(CC1)C2 | true | CC(C)CCCCC(C)CC(C)C12CCCC(CC1)C2 | C1CC2CCN(C1)C2 | 279.428 | 82.6294 | 1.5328 | 3 | 2 |
C[C@@H]1CCO[C@H]1CCN(C)C(=O)CNC[C@@H]1CCCO1 | 2,288,133,651 | CYIZHBCIHGQBPP-RDBSUJKOSA-N | 284.4 | 1.029 | 0 | 10 | CDAE | null | C[C@@H]1CCO[C@H]1CCN(C)C(=O)CNC[C@@H]1CCCO1 | true | CC(CCCC1CCCC1)C(C)CCC1CCCC1C | O=C(CNCC1CCCO1)NCCC1CCCO1 | 284.4 | 77.6187 | 1.0285 | 4 | 1 |
NC(=S)c1cc(N2[C@H](CO)C[C@@H]3CCCC[C@H]32)ccn1 | 2,240,763,387 | TVTLFFOGRUJWJX-VHRBIJSZSA-N | 291.42 | 1.846 | 0 | 10 | CDAE | null | NC(=S)c1cc(N2[C@H](CO)C[C@@H]3CCCC[C@H]32)ccn1 | true | CCC1CC2CCCCC2C1C1CCCC(C(C)C)C1 | c1cc(N2CCC3CCCCC32)ccn1 | 291.42 | 83.8402 | 1.8456 | 4 | 2 |
CC(C)[C@@H]1COC[C@@H]1NC(=O)Cc1ccc(CN)cc1 | 699,504,275 | ZWZUZFYZVLDTCY-GJZGRUSLSA-N | 276.38 | 1.475 | 0 | 10 | CDAE | null | CC(C)[C@@H]1COC[C@@H]1NC(=O)Cc1ccc(CN)cc1 | true | CCC1CCC(CC(C)CC2CCCC2C(C)C)CC1 | O=C(Cc1ccccc1)NC1CCOC1 | 276.38 | 79.1151 | 1.475 | 3 | 2 |
CC(C)C(=O)N1CC(CCO)(NC(=O)[C@@]2(C)C=CCC2)C1 | 1,718,221,105 | XUINQUIRACVFRX-HNNXBMFYSA-N | 294.395 | 1.078 | 0 | 10 | CDAE | null | CC(C)C(=O)N1CC(CCO)(NC(=O)[C@@]2(C)C=CCC2)C1 | true | CCCC1(CC(C)C2(C)CCCC2)CC(C(C)C(C)C)C1 | O=C(NC1CNC1)C1C=CCC1 | 294.395 | 80.4755 | 1.0783 | 3 | 2 |
COCCC[C@@H](N)c1nc(-c2cnc(C)cn2)no1 | 694,833,971 | QZPDZQARUMEPAG-SECBINFHSA-N | 263.301 | 1.261 | 0 | 10 | CDAE | null | COCCC[C@@H](N)c1nc(-c2cnc(C)cn2)no1 | true | CCCCCC(C)C1CCC(C2CCC(C)CC2)C1 | c1cnc(-c2ncon2)cn1 | 263.301 | 68.0994 | 1.26142 | 7 | 1 |
CC(C)[C@H]1NCC[C@H]1NC(=O)Cc1occc1C(=O)O | 2,182,715,173 | DOAWYFSQGZJFSQ-ZWNOBZJWSA-N | 280.324 | 1.023 | 0 | 10 | CDAE | null | CC(C)[C@H]1NCC[C@H]1NC(=O)Cc1occc1C(=O)O | true | CC(CC1CCCC1C(C)C)CC1CCCC1C(C)C | O=C(Cc1ccco1)NC1CCNC1 | 280.324 | 72.5477 | 1.023 | 4 | 3 |
CO[C@H]1CN(CC2CCN(C)CC2)CC[C@H]1OC | 2,078,825,425 | FLEJVHFLDHYZDZ-KGLIPLIRSA-N | 256.39 | 1.064 | 0 | 10 | CDAE | null | CO[C@H]1CN(CC2CCN(C)CC2)CC[C@H]1OC | true | CCC1CCC(CC2CCC(C)CC2)CC1CC | C1CCN(CC2CCNCC2)CC1 | 256.39 | 72.872 | 1.0639 | 4 | 0 |
CCN(C[C@H](C(N)=S)C(F)(F)F)[C@@H]1CCOC1 | 393,867,867 | RNPNYIPDCBQXMA-HTQZYQBOSA-N | 270.32 | 1.562 | 0 | 10 | CDAE | null | CCN(C[C@H](C(N)=S)C(F)(F)F)[C@@H]1CCOC1 | true | CCC(CC(C(C)C)C(C)(C)C)C1CCCC1 | C1CCOC1 | 270.32 | 62.8014 | 1.5618 | 3 | 1 |
Cc1cc2c(NCc3cnsn3)nc(NN)nc2s1 | 2,110,799,557 | FVFISTLGUAAYMX-UHFFFAOYSA-N | 293.381 | 1.749 | 0 | 10 | CDAE | null | Cc1cc2c(NCc3cnsn3)nc(NN)nc2s1 | true | CCC1CC(CCC2CCCC2)C2CC(C)CC2C1 | c1nc(NCc2cnsn2)c2ccsc2n1 | 293.381 | 77.1978 | 1.74892 | 9 | 3 |
CO[C@@H]1CN(C[C@H]2CCCCCCC2=O)[C@@H]2COC[C@H]12 | 2,354,354,588 | LQPNTUKFXWBHQS-HLPPOEQASA-N | 281.396 | 1.872 | 0 | 10 | CDAE | null | CO[C@@H]1CN(C[C@H]2CCCCCCC2=O)[C@@H]2COC[C@@H]21 | false | CCC1CC(CC2CCCCCCC2C)C2CCCC12 | O=C1CCCCCCC1CN1CCC2COCC21 | 281.396 | 76.666 | 1.8715 | 4 | 0 |
C[C@@H](CN(C)C[C@](N)(CO)C1CCC1)C(C)(F)F | 2,086,560,075 | LLUNGVAGNLGZCB-GWCFXTLKSA-N | 264.36 | 1.699 | 0 | 10 | CDAE | null | C[C@@H](CN(C)C[C@](N)(CO)C1CCC1)C(C)(F)F | true | CCC(C)(CC(C)CC(C)C(C)(C)C)C1CCC1 | C1CCC1 | 264.36 | 68.6272 | 1.6994 | 3 | 2 |
C[C@H](c1nccs1)N(C)C[C@]1(N)C[C@@H](CO)C1 | 2,018,345,633 | NNGSLFUFMDYVTF-FOGDFJRCSA-N | 255.387 | 1.236 | 0 | 10 | CDAE | null | C[C@H](c1nccs1)N(C)C[C@]1(N)C[C@@H](CO)C1 | true | CCC1CC(C)(CC(C)C(C)C2CCCC2)C1 | c1csc(CNCC2CCC2)n1 | 255.387 | 69.8872 | 1.2357 | 5 | 2 |
CCS(=O)(=O)CCCN1CC[C@@]2(CO[C@@H](C)C2)C1 | 2,313,932,849 | KOWTWRIKNOICLC-STQMWFEESA-N | 275.414 | 1.312 | 0 | 10 | CDAE | null | CCS(=O)(=O)CCCN1CC[C@@]2(CO[C@@H](C)C2)C1 | true | CCC(C)(C)CCCC1CCC2(CCC(C)C2)C1 | C1CC2(CCOC2)CN1 | 275.414 | 72.4658 | 1.3121 | 4 | 0 |
CC(C)[C@@H]1CNCC[C@]1(O)C(=O)C1CC(C2CC2)C1 | 2,267,639,956 | CUFZZHUGHKREGS-VKJZCYHPSA-N | 265.397 | 1.988 | 0 | 10 | CDAE | null | CC(C)[C@@H]1CNCC[C@]1(O)C(=O)C1CC(C2CC2)C1 | true | CC(C)C1CCCCC1(C)C(C)C1CC(C2CC2)C1 | O=C(C1CCNCC1)C1CC(C2CC2)C1 | 265.397 | 74.7095 | 1.9883 | 3 | 2 |
CCOC(=O)c1c(C)nc([C@@H]2CCCCN2C)nc1N | 700,188,392 | OBOCBTAVEFXTCL-JTQLQIEISA-N | 278.356 | 1.701 | 0 | 10 | CDAE | null | CCOC(=O)c1c(C)nc([C@@H]2CCCCN2C)nc1N | true | CCCC(C)C1C(C)CC(C2CCCCC2C)CC1C | c1cnc(C2CCCCN2)nc1 | 278.356 | 76.3599 | 1.70072 | 6 | 1 |
CCC(C)(C)NC(=O)[C@H](C)O[C@H]1CC[C@H]1CC(=O)O | 2,130,360,022 | KKXCVGOEXBBJJP-DCAQKATOSA-N | 271.357 | 1.95 | 0 | 10 | CDAE | null | CCC(C)(C)NC(=O)[C@H](C)O[C@H]1CC[C@H]1CC(=O)O | true | CCC(C)(C)CC(C)C(C)CC1CCC1CC(C)C | C1CCC1 | 271.357 | 71.8245 | 1.9496 | 3 | 2 |
Cc1cncnc1-c1noc([C@@H]2CC[C@@H](C)[C@H]2N)n1 | 2,119,013,427 | BDQTZLDZAYKLMQ-SZEHBUNVSA-N | 259.313 | 1.676 | 0 | 10 | CDAE | null | Cc1cncnc1-c1noc([C@@H]2CC[C@@H](C)[C@H]2N)n1 | true | CC1CCC(C2CCC(C3CCCCC3C)C2)C1C | c1cc(-c2noc(C3CCCC3)n2)ncn1 | 259.313 | 69.1754 | 1.67582 | 6 | 1 |
CC(C)[C@]12C[C@H]1C(=O)N(C[C@]1(C(=O)O)CC1(F)F)C2=O | 2,196,491,429 | MYDGLGUOAJBABB-CQFDHEJISA-N | 287.262 | 1.128 | 0 | 10 | CDAE | null | CC(C)[C@]12C[C@H]1C(=O)N(C[C@]1(C(=O)O)CC1(F)F)C2=O | true | CC1C(CC2(C(C)C)CC2(C)C)C(C)C2(C(C)C)CC12 | O=C1C2CC2C(=O)N1CC1CC1 | 287.262 | 61.7308 | 1.1275 | 3 | 1 |
CC(C)[C@H]1[C@@H](C(=O)O)CCN1C1[C@H]2CC[C@H]1CNC2 | 2,264,786,728 | QXAHBJFDYHZHCV-CYDGBPFRSA-N | 266.385 | 1.416 | 0 | 10 | CDAE | null | CC(C)[C@H]1[C@@H](C(=O)O)CCN1C1[C@H]2CC[C@H]1CNC2 | true | CC(C)C1CCC(C2C3CCCC2CC3)C1C(C)C | C1CCN(C2C3CCC2CNC3)C1 | 266.385 | 73.9465 | 1.4155 | 3 | 2 |
O=C1C[C@@H]2C[C@H](C(=O)N3CC[C@@H]4OCCC[C@@H]4C3)[C@H]1C2 | 1,465,926,259 | JLSASUDTEGARHV-PFFFPCNUSA-N | 277.364 | 1.629 | 0 | 10 | CDAE | null | O=C1C[C@@H]2C[C@H](C(=O)N3CC[C@@H]4OCCC[C@@H]4C3)[C@H]1C2 | true | CC1CC2CC1C(C(C)C1CCC3CCCCC3C1)C2 | O=C1CC2CC1C(C(=O)N1CCC3OCCCC3C1)C2 | 277.364 | 72.989 | 1.6291 | 3 | 0 |
Cn1cnc2ccc(C[C@@H](O)C[C@H]3CCCO3)nc21 | 2,226,408,271 | VGTHIAPUWMNTNO-VXGBXAGGSA-N | 261.325 | 1.441 | 0 | 10 | CDAE | null | Cn1cnc2ccc(C[C@@H](O)C[C@H]3CCCO3)nc21 | true | CC(CC1CCCC1)CC1CCC2CCC(C)C2C1 | c1nc2ccc(CCCC3CCCO3)nc2[nH]1 | 261.325 | 71.8108 | 1.4408 | 5 | 1 |
CN[C@]12CCC[C@H](CN(c3cc(C)c(N)cn3)C1)C2 | 2,333,682,363 | YUUXFNUFKUZYDH-WFASDCNBSA-N | 260.385 | 1.941 | 0 | 10 | CDAE | null | CN[C@]12CCC[C@H](CN(c3cc(C)c(N)cn3)C1)C2 | true | CCC12CCCC(CC(C3CCC(C)C(C)C3)C1)C2 | c1ccc(N2CC3CCCC(C3)C2)nc1 | 260.385 | 79.3481 | 1.94062 | 4 | 2 |
COC(=O)[C@@H]1CC[C@@H]1C(=O)N(C)C[C@@H]1C[C@H]2C[C@@H]2CO1 | 2,232,905,356 | LWIPMTIVISNWCD-NAWOPXAZSA-N | 281.352 | 1.069 | 0 | 10 | CDAE | null | COC(=O)[C@@H]1CC[C@@H]1C(=O)N(C)C[C@@H]1C[C@H]2C[C@@H]2CO1 | true | CCC(C)C1CCC1C(C)C(C)CC1CCC2CC2C1 | O=C(NCC1CC2CC2CO1)C1CCC1 | 281.352 | 71.821 | 1.069 | 4 | 0 |
CN[C@@H](c1cnn(C)c1)C1(OC)CCSCC1 | 2,018,465,055 | MPPKPBUFAIZESV-NSHDSACASA-N | 255.387 | 1.593 | 0 | 10 | CDAE | null | CN[C@@H](c1cnn(C)c1)C1(OC)CCSCC1 | true | CCC(C1CCC(C)C1)C1(CC)CCCCC1 | c1n[nH]cc1CC1CCSCC1 | 255.387 | 71.3077 | 1.5928 | 5 | 1 |
N[C@H](C(=O)Nc1cc(F)cc(F)c1)[C@@H](O)C(F)(F)F | 2,265,349,543 | OJQDGPRJYGCOFS-JGVFFNPUSA-N | 284.184 | 1.154 | 0 | 10 | CDAE | null | N[C@H](C(=O)Nc1cc(F)cc(F)c1)[C@@H](O)C(F)(F)F | true | CC1CC(C)CC(CC(C)C(C)C(C)C(C)(C)C)C1 | c1ccccc1 | 284.184 | 55.0249 | 1.1538 | 3 | 3 |
COCc1ccc(CN2CC[C@@H]3[C@@H](CO)[C@@H]3C2)cc1 | 2,134,738,549 | KKWTYSALOHCPTH-ARFHVFGLSA-N | 261.365 | 1.893 | 0 | 10 | CDAE | null | COCc1ccc(CN2CC[C@@H]3[C@@H](CO)[C@@H]3C2)cc1 | true | CCCC1CCC(CC2CCC3C(CC)C3C2)CC1 | c1ccc(CN2CCC3CC3C2)cc1 | 261.365 | 74.6048 | 1.8932 | 3 | 1 |
Cc1ncc(N)cc1C(=O)N(C)C[C@@]1(C)CCCO1 | 1,876,701,714 | ZYPZHJRVBSAYSX-CQSZACIVSA-N | 263.341 | 1.613 | 0 | 10 | CDAE | null | Cc1ncc(N)cc1C(=O)N(C)C[C@@]1(C)CCCO1 | true | CC1CCC(C)C(C(C)C(C)CC2(C)CCCC2)C1 | O=C(NCC1CCCO1)c1cccnc1 | 263.341 | 73.9379 | 1.61332 | 4 | 1 |
CN(CC1CC1)C(=O)N1CC[C@@H]2CC[C@H](N)[C@H]1C2 | 2,312,774,847 | FZJGFUKPVBNZLP-WCFLWFBJSA-N | 251.374 | 1.65 | 0 | 10 | CDAE | null | CN(CC1CC1)C(=O)N1CC[C@@H]2CC[C@H](N)[C@H]1C2 | true | CC(CC1CC1)C(C)C1CCC2CCC(C)C1C2 | O=C(NCC1CC1)N1CCC2CCCC1C2 | 251.374 | 71.1774 | 1.6499 | 2 | 1 |
CCNC[C@@H](C)C(=O)N1C[C@@H](C)OCC(C)(C)C1 | 2,031,686,004 | IEMIXDFCXAZDAM-VXGBXAGGSA-N | 256.39 | 1.506 | 0 | 10 | CDAE | null | CCNC[C@@H](C)C(=O)N1C[C@@H](C)OCC(C)(C)C1 | true | CCCCC(C)C(C)C1CC(C)CCC(C)(C)C1 | C1CNCCOC1 | 256.39 | 73.4827 | 1.5055 | 3 | 1 |
N[C@@H]1CC[C@H](C(F)(F)F)N(C(=O)[C@H]2CCCCO2)C1 | 379,278,455 | PPYCLQREKOJHLL-OPRDCNLKSA-N | 280.29 | 1.436 | 0 | 10 | CDAE | null | N[C@@H]1CC[C@H](C(F)(F)F)N(C(=O)[C@H]2CCCCO2)C1 | true | CC1CCC(C(C)(C)C)C(C(C)C2CCCCC2)C1 | O=C(C1CCCCO1)N1CCCCC1 | 280.29 | 62.3564 | 1.4361 | 3 | 1 |
CN(C[C@@H]1[C@@H]2COC[C@@H]21)CC1(C(=O)O)CCCCC1 | 2,118,054,776 | KQQMMXKICVCIGP-CLLJXQQHSA-N | 267.369 | 1.846 | 0 | 10 | CDAE | null | CN(C[C@@H]1[C@@H]2COC[C@@H]21)CC1(C(=O)O)CCCCC1 | true | CC(CC1C2CCCC21)CC1(C(C)C)CCCCC1 | C1CCC(CNCC2C3COCC23)CC1 | 267.369 | 71.9398 | 1.8457 | 3 | 1 |
CNC(=O)C[C@@H](C)N[C@@H]1CN(C(=O)OC(C)(C)C)[C@H]1C | 1,883,519,706 | HBVKLBKRYIPALM-OUAUKWLOSA-N | 285.388 | 1.108 | 0 | 10 | CDAE | null | CNC(=O)C[C@@H](C)N[C@@H]1CN(C(=O)OC(C)(C)C)[C@H]1C | true | CCC(C)CC(C)CC1CC(C(C)CC(C)(C)C)C1C | C1CNC1 | 285.388 | 77.4714 | 1.1084 | 4 | 2 |
C[C@@H]1OC[C@@](CN)(N2CCSC3(CCC3)C2)[C@H]1C | 2,253,420,776 | FLSHSMVNUAHATQ-SGMGOOAPSA-N | 270.442 | 1.71 | 0 | 10 | CDAE | null | C[C@@H]1OC[C@@](CN)(N2CCSC3(CCC3)C2)[C@H]1C | true | CCC1(C2CCCC3(CCC3)C2)CCC(C)C1C | C1CC2(C1)CN(C1CCOC1)CCS2 | 270.442 | 76.9764 | 1.7102 | 4 | 1 |
CCC[C@@H](NC)[C@@](C)(O)C1CN(C(=O)OC(C)(C)C)C1 | 1,920,620,188 | XZMMUUWROUTOCT-DOMZBBRYSA-N | 286.416 | 1.992 | 0 | 10 | CDAE | null | CCC[C@@H](NC)[C@@](C)(O)C1CN(C(=O)OC(C)(C)C)C1 | true | CCCC(CC)C(C)(C)C1CC(C(C)CC(C)(C)C)C1 | C1CNC1 | 286.416 | 79.6765 | 1.9924 | 4 | 2 |
COC[C@@H]1C=CCN1C(=O)C[C@H](N)c1ccccc1 | 2,125,945,354 | IFCTUISEJMKJLQ-KBPBESRZSA-N | 260.337 | 1.49 | 0 | 10 | CDAE | null | COC[C@@H]1C=CCN1C(=O)C[C@H](N)c1ccccc1 | true | CCCC1CCCC1C(C)CC(C)C1CCCCC1 | O=C(CCc1ccccc1)N1CC=CC1 | 260.337 | 74.5044 | 1.4899 | 3 | 1 |
Cc1[nH]nc(NC(=O)c2cccn2CC(=O)O)c1C | 2,102,727,330 | FSYOAAIYRIZWKP-UHFFFAOYSA-N | 262.269 | 1.165 | 0 | 10 | CDAE | null | Cc1[nH]nc(NC(=O)c2cccn2CC(=O)O)c1C | true | CC(C)CC1CCCC1C(C)CC1CCC(C)C1C | O=C(Nc1cc[nH]n1)c1ccc[nH]1 | 262.269 | 68.0827 | 1.16494 | 4 | 3 |
CCC[C@H](NC)C(=O)N1CCC[C@@H]1C1CCOCC1 | 1,876,707,029 | MVDWHMALGJGOBR-UONOGXRCSA-N | 268.401 | 1.792 | 0 | 10 | CDAE | null | CCC[C@H](NC)C(=O)N1CCC[C@@H]1C1CCOCC1 | true | CCCC(CC)C(C)C1CCCC1C1CCCCC1 | C1CNC(C2CCOCC2)C1 | 268.401 | 76.0337 | 1.7921 | 3 | 1 |
CC1(C)CC(=O)c2cc(NC(=O)[C@@H]3CC(=O)N3)ccc2O1 | 614,688,304 | TZRFCKYODNKIIN-JTQLQIEISA-N | 288.303 | 1.257 | 0 | 10 | CDAE | null | CC1(C)CC(=O)c2cc(NC(=O)[C@@H]3CC(=O)N3)ccc2O1 | true | CC1CC(C(C)CC2CCC3CC(C)(C)CC(C)C3C2)C1 | O=C1CC(C(=O)Nc2ccc3c(c2)C(=O)CCO3)N1 | 288.303 | 75.2739 | 1.2574 | 4 | 2 |
CC(C)CN(c1cnnc(O)c1Cl)C1CNC1 | 1,997,623,049 | CJMOBNSCKZBOML-UHFFFAOYSA-N | 256.737 | 1.27 | 0 | 10 | CDAE | null | CC(C)CN(c1cnnc(O)c1Cl)C1CNC1 | true | CC(C)CC(C1CCC1)C1CCCC(C)C1C | c1cc(NC2CNC2)cnn1 | 256.737 | 67.5485 | 1.2698 | 5 | 2 |
CO[C@H]1C[C@@H]1CN(C)c1nc(C)ccc1C(N)=S | 2,067,935,732 | UULXDFGRMMACGR-KOLCDFICSA-N | 265.382 | 1.495 | 0 | 10 | CDAE | null | CO[C@H]1C[C@@H]1CN(C)c1nc(C)ccc1C(N)=S | true | CCC1CC1CC(C)C1CC(C)CCC1C(C)C | c1ccc(NCC2CC2)nc1 | 265.382 | 77.0354 | 1.49532 | 4 | 1 |
CCN[C@H](c1nnc2n1CCOC2)[C@@H](O)CC(C)(C)C | 2,148,245,559 | LLKFQCGHPCSIJO-JQWIXIFHSA-N | 282.388 | 1.256 | 0 | 10 | CDAE | null | CCN[C@H](c1nnc2n1CCOC2)[C@@H](O)CC(C)(C)C | true | CCCC(C(C)CC(C)(C)C)C1CCC2CCCCC21 | c1nnc2n1CCOC2 | 282.388 | 76.1745 | 1.256 | 6 | 2 |
CCNCCC(=O)N(C)CC1(C(F)(F)F)CC1 | 2,009,297,647 | WWWAMWHMWFVMQB-UHFFFAOYSA-N | 252.28 | 1.787 | 0 | 10 | CDAE | null | CCNCCC(=O)N(C)CC1(C(F)(F)F)CC1 | true | CCCCCC(C)C(C)CC1(C(C)(C)C)CC1 | C1CC1 | 252.28 | 58.5197 | 1.7869 | 2 | 1 |
CC1(C)CC[C@@H]1[C@@](C)(CCS(C)(=O)=O)OCCN | 2,262,458,156 | HXKJMYWMXULGMC-WCQYABFASA-N | 277.43 | 1.591 | 0 | 10 | CDAE | null | CC1(C)CC[C@@H]1[C@@](C)(CCS(C)(=O)=O)OCCN | true | CCCCC(C)(CCC(C)(C)C)C1CCC1(C)C | C1CCC1 | 277.43 | 74.2442 | 1.5913 | 4 | 1 |
COCC[C@H](C)CNC(=O)N1CCC[C@@H](C)[C@@H]1C(=O)O | 2,146,593,956 | AJHBEDWNWONZOL-QJPTWQEYSA-N | 286.372 | 1.554 | 0 | 10 | CDAE | null | COCC[C@H](C)CNC(=O)N1CCC[C@@H](C)[C@@H]1C(=O)O | true | CCCCC(C)CCC(C)C1CCCC(C)C1C(C)C | C1CCNCC1 | 286.372 | 75.5835 | 1.5537 | 3 | 2 |
CN(CCc1cccs1)C(=O)C[C@H]1CNCCOC1 | 2,135,943,962 | OOAJNAOXCIMGAZ-LBPRGKRZSA-N | 282.409 | 1.375 | 0 | 10 | CDAE | null | CN(CCc1cccs1)C(=O)C[C@H]1CNCCOC1 | true | CC(CCC1CCCC1)C(C)CC1CCCCCC1 | O=C(CC1CNCCOC1)NCCc1cccs1 | 282.409 | 77.4557 | 1.3751 | 4 | 1 |
O=C(NCC1COCCOC1)c1ccc2cc[nH]c2c1 | 2,188,042,406 | ZDYNGSRFAFEJMJ-UHFFFAOYSA-N | 274.32 | 1.561 | 0 | 10 | CDAE | null | O=C(NCC1COCCOC1)c1ccc2cc[nH]c2c1 | true | CC(CCC1CCCCCC1)C1CCC2CCCC2C1 | O=C(NCC1COCCOC1)c1ccc2cc[nH]c2c1 | 274.32 | 75.7599 | 1.5607 | 3 | 2 |
FC(F)(F)c1nnc(CCCN2C[C@H]3C[C@H]2CO3)o1 | 2,087,139,435 | UOZJPMNDKDMSRH-JGVFFNPUSA-N | 277.246 | 1.494 | 0 | 10 | CDAE | null | FC(F)(F)c1nnc(CCCN2C[C@H]3C[C@H]2CO3)o1 | true | CC(C)(C)C1CCC(CCCC2CC3CCC2C3)C1 | c1nnc(CCCN2CC3CC2CO3)o1 | 277.246 | 57.339 | 1.4941 | 5 | 0 |
C[C@@H]1C[C@@H]1[C@H]1C[C@@H]1C(=O)NCc1cnn(C)c1C(=O)O | 719,092,739 | LKMBGPYCXOLBAB-DQDDRIPDSA-N | 277.324 | 1.027 | 0 | 10 | CDAE | null | C[C@@H]1C[C@@H]1[C@H]1C[C@@H]1C(=O)NCc1cnn(C)c1C(=O)O | true | CC(C)C1C(C)CCC1CCC(C)C1CC1C1CC1C | O=C(NCc1cn[nH]c1)C1CC1C1CC1 | 277.324 | 70.882 | 1.0266 | 4 | 2 |
CN[C@H](c1nccnc1C)[C@H](OC)C1CCOCC1 | 2,117,834,379 | IPLBFBMDSXWQDF-ZIAGYGMSSA-N | 265.357 | 1.487 | 0 | 10 | CDAE | null | CN[C@H](c1nccnc1C)[C@H](OC)C1CCOCC1 | true | CCC(C1CCCCC1)C(CC)C1CCCCC1C | c1cnc(CCC2CCOCC2)cn1 | 265.357 | 72.9097 | 1.48712 | 5 | 1 |
CC[C@@](OCCS(C)(=O)=O)(C(=O)O)c1occc1C | 2,133,385,617 | TXRBLTZEPRPCJP-LBPRGKRZSA-N | 290.337 | 1.339 | 0 | 10 | CDAE | null | CC[C@@](OCCS(C)(=O)=O)(C(=O)O)c1occc1C | true | CCC(CCCC(C)(C)C)(C(C)C)C1CCCC1C | c1ccoc1 | 290.337 | 68.7126 | 1.33912 | 5 | 1 |
CC(C)C[C@@H]1CCN1C(=O)N1CCC[C@H](C(=N)NO)C1 | 2,164,861,096 | BCRKTNUTKWPASK-RYUDHWBXSA-N | 282.388 | 1.895 | 0 | 10 | CDAE | null | CC(C)C[C@@H]1CCN1C(=O)N1CCC[C@H](C(=N)NO)C1 | true | CCC(C)C1CCCC(C(C)C2CCC2CC(C)C)C1 | O=C(N1CCCCC1)N1CCC1 | 282.388 | 76.9079 | 1.89487 | 3 | 3 |
CCn1cnnc1CN1CCC[C@](CC)(C(=O)O)C1 | 1,967,620,337 | IQIROGMBMMZCIX-ZDUSSCGKSA-N | 266.345 | 1.375 | 0 | 10 | CDAE | null | CCn1cnnc1CN1CCC[C@](CC)(C(=O)O)C1 | true | CCC1CCCC1CC1CCCC(CC)(C(C)C)C1 | c1nnc(CN2CCCCC2)[nH]1 | 266.345 | 70.5668 | 1.3748 | 5 | 1 |
CC(C)[C@H](N)CC(=O)N1C[C@@H](C(=O)O)c2ccccc21 | 136,491,901 | MPQWXLROFOWNQZ-VXGBXAGGSA-N | 276.336 | 1.575 | 0 | 10 | CDAE | null | CC(C)[C@H](N)CC(=O)N1C[C@@H](C(=O)O)c2ccccc21 | true | CC(C)C(C)CC(C)C1CC(C(C)C)C2CCCCC12 | c1ccc2c(c1)CCN2 | 276.336 | 76.6022 | 1.5748 | 3 | 2 |
CN(CCc1ccsc1)C[C@H]1C[C@@H]2OCCN[C@@H]2C1 | 2,135,127,827 | GDNFEJJTPOERBT-KFWWJZLASA-N | 280.437 | 1.989 | 0 | 10 | CDAE | null | CN(CCc1ccsc1)C[C@H]1C[C@@H]2OCCN[C@@H]2C1 | true | CC(CCC1CCCC1)CC1CC2CCCCC2C1 | c1cc(CCNCC2CC3NCCOC3C2)cs1 | 280.437 | 79.7747 | 1.9894 | 4 | 1 |
Cc1cc(Cl)nc(N2CCOC[C@@]2(C)CO)c1 | 2,003,284,622 | ITQOIOLQNBPRGX-GFCCVEGCSA-N | 256.733 | 1.631 | 0 | 10 | CDAE | null | Cc1cc(Cl)nc(N2CCOC[C@@]2(C)CO)c1 | true | CCC1(C)CCCCC1C1CC(C)CC(C)C1 | c1ccc(N2CCOCC2)nc1 | 256.733 | 67.6398 | 1.63102 | 4 | 1 |
CCN(C(=O)[C@@H](C)c1ccc(C)o1)[C@@H]1CCN(CCO)C1 | 1,391,653,368 | JHHONOGXYQLHLR-UONOGXRCSA-N | 294.395 | 1.607 | 0 | 10 | CDAE | null | CCN(C(=O)[C@@H](C)c1ccc(C)o1)[C@@H]1CCN(CCO)C1 | true | CCCC1CCC(C(CC)C(C)C(C)C2CCC(C)C2)C1 | O=C(Cc1ccco1)NC1CCNC1 | 294.395 | 81.1778 | 1.60662 | 4 | 1 |
CNC[C@H](C)Nc1nc(C(=O)O)ccc1Br | 1,983,535,878 | MLPQFVZQZPVOEG-LURJTMIESA-N | 288.145 | 1.562 | 0 | 10 | CDAE | null | CNC[C@H](C)Nc1nc(C(=O)O)ccc1Br | true | CCCC(C)CC1CC(C(C)C)CCC1C | c1ccncc1 | 288.145 | 65.9077 | 1.5621 | 4 | 3 |
CCO[C@H](C)[C@@H](N)c1nnc(C2CCOCC2)s1 | 2,084,346,913 | BOXXANGTURBQDS-PSASIEDQSA-N | 271.386 | 1.857 | 0 | 10 | CDAE | null | CCO[C@H](C)[C@@H](N)c1nnc(C2CCOCC2)s1 | true | CCCC(C)C(C)C1CCC(C2CCCCC2)C1 | c1nnc(C2CCOCC2)s1 | 271.386 | 70.7194 | 1.8569 | 6 | 1 |
C[C@@H]1C[C@@H]1[C@@H]1C[C@@H]1NC(=O)NC[C@]1(C(=O)O)C[C@H]1C | 2,101,181,166 | LRRHCBIRSCTNMA-VYCXRXECSA-N | 266.341 | 1.441 | 0 | 10 | CDAE | null | C[C@@H]1C[C@@H]1[C@@H]1C[C@@H]1NC(=O)NC[C@]1(C(=O)O)C[C@H]1C | true | CC(CCC1(C(C)C)CC1C)CC1CC1C1CC1C | O=C(NCC1CC1)NC1CC1C1CC1 | 266.341 | 69.5502 | 1.4409 | 2 | 3 |
CN[C@H](c1cncn1C)[C@](C)(O)[C@H]1C[C@H]2CC[C@H]1C2 | 2,091,424,268 | LFPBSYIQLFTVHB-JQPXUNLUSA-N | 263.385 | 1.868 | 0 | 10 | CDAE | null | CN[C@H](c1cncn1C)[C@](C)(O)[C@H]1C[C@H]2CC[C@H]1C2 | true | CCC(C1CCCC1C)C(C)(C)C1CC2CCC1C2 | c1ncc(CCC2CC3CCC2C3)[nH]1 | 263.385 | 74.5705 | 1.8678 | 4 | 2 |
CCc1cc(C(=O)[C@](C)(O)[C@H](C)S(C)(=O)=O)cs1 | 2,051,102,559 | HETHOXBZWPWIIE-QPUJVOFHSA-N | 290.406 | 1.677 | 0 | 10 | CDAE | null | CCc1cc(C(=O)[C@](C)(O)[C@H](C)S(C)(=O)=O)cs1 | true | CCC1CCC(C(C)C(C)(C)C(C)C(C)(C)C)C1 | c1ccsc1 | 290.406 | 72.9571 | 1.6773 | 5 | 1 |
CN(Cc1cnn(C(F)(F)F)c1)[C@H]1CCCCNC1=O | 2,175,131,453 | COIITKHRIJFNJP-JTQLQIEISA-N | 290.289 | 1.46 | 0 | 10 | CDAE | null | CN(Cc1cnn(C(F)(F)F)c1)[C@H]1CCCCNC1=O | true | CC1CCCCCC1C(C)CC1CCC(C(C)(C)C)C1 | O=C1NCCCCC1NCc1cn[nH]c1 | 290.289 | 65.6407 | 1.4599 | 4 | 1 |
CCn1cnc(Cl)c1[C@H](OCCN)c1cncnc1 | 2,276,461,521 | VKVDGFJSDGYUCA-LLVKDONJSA-N | 281.747 | 1.411 | 0 | 10 | CDAE | null | CCn1cnc(Cl)c1[C@H](OCCN)c1cncnc1 | true | CCCCC(C1CCCCC1)C1C(C)CCC1CC | c1ncc(Cc2cnc[nH]2)cn1 | 281.747 | 71.7924 | 1.4111 | 6 | 1 |
CC[C@@](C)(CN)N(C)c1nn(C)nc1C(F)(F)F | 2,219,792,666 | RCNBTXDFZCIGJS-VIFPVBQESA-N | 265.283 | 1.398 | 0 | 10 | CDAE | null | CC[C@@](C)(CN)N(C)c1nn(C)nc1C(F)(F)F | true | CCC(C)(CC)C(C)C1CC(C)CC1C(C)(C)C | c1cn[nH]n1 | 265.283 | 62.1584 | 1.3975 | 5 | 1 |
COc1nccc(NC(=O)N2CC[C@H](C)[C@@H](OC)C2)n1 | 282,603,755 | IBOXDCWKWIDPEP-UWVGGRQHSA-N | 280.328 | 1.374 | 0 | 10 | CDAE | null | COc1nccc(NC(=O)N2CC[C@H](C)[C@@H](OC)C2)n1 | true | CCC1CCCC(CC(C)C2CCC(C)C(CC)C2)C1 | O=C(Nc1ccncn1)N1CCCCC1 | 280.328 | 73.7537 | 1.3739 | 5 | 1 |
O=C1[C@H]2CCCN2C(=O)CCN1CC[C@@H]1CCCCO1 | 224,557,634 | AXERGJDFWRWFFT-QWHCGFSZSA-N | 280.368 | 1.169 | 0 | 10 | CDAE | null | O=C1[C@H]2CCCN2C(=O)CCN1CC[C@@H]1CCCCO1 | true | CC1CCC(CCC2CCCCC2)C(C)C2CCCC12 | O=C1C2CCCN2C(=O)CCN1CCC1CCCCO1 | 280.368 | 74.14 | 1.1689 | 3 | 0 |
Cc1nsc(C)c1[C@H](N)[C@H](O)c1cnn(C)c1C | 2,255,073,224 | FHOVGJLCXBHUDV-NWDGAFQWSA-N | 266.37 | 1.535 | 0 | 10 | CDAE | null | Cc1nsc(C)c1[C@H](N)[C@H](O)c1cnn(C)c1C | true | CC1CCC(C(C)C(C)C2C(C)CCC2C)C1C | c1n[nH]cc1CCc1cnsc1 | 266.37 | 71.4212 | 1.53526 | 6 | 2 |
CCCNCc1nc(CN2CC[C@@H](OC)[C@@H](C)C2)ns1 | 2,149,324,200 | BFZUHNTWYHMARE-NWDGAFQWSA-N | 298.456 | 1.895 | 0 | 10 | CDAE | null | CCCNCc1nc(CN2CC[C@@H](OC)[C@@H](C)C2)ns1 | true | CCCCCC1CCC(CC2CCC(CC)C(C)C2)C1 | c1nc(CN2CCCCC2)ns1 | 298.456 | 81.7617 | 1.8945 | 6 | 1 |
COc1cc(C[C@H](N)[C@H]2OCCO[C@H]2C)cc(OC)c1 | 2,295,139,482 | CONFFCXBODVVTH-LKTVYLICSA-N | 281.352 | 1.378 | 0 | 10 | CDAE | null | COc1cc(C[C@H](N)[C@H]2OCCO[C@H]2C)cc(OC)c1 | true | CCC1CC(CC)CC(CC(C)C2CCCCC2C)C1 | c1ccc(CCC2COCCO2)cc1 | 281.352 | 76.3794 | 1.3775 | 5 | 1 |
COc1ccc(N2CC[C@H]3NCCC[C@@H]3C2)c(C)n1 | 2,106,376,880 | LXXMGTCIHWRKBY-CHWSQXEVSA-N | 261.369 | 1.977 | 0 | 10 | CDAE | null | COc1ccc(N2CC[C@H]3NCCC[C@@H]3C2)c(C)n1 | true | CCC1CCC(C2CCC3CCCCC3C2)C(C)C1 | c1cncc(N2CCC3NCCCC3C2)c1 | 261.369 | 76.8707 | 1.97692 | 4 | 1 |
CCCN[C@H]1CCCN(Cc2nncn2CC)[C@@H]1C | 2,115,331,495 | FXRJRJQONDEYGP-OLZOCXBDSA-N | 265.405 | 1.651 | 0 | 10 | CDAE | null | CCCN[C@H]1CCCN(Cc2nncn2CC)[C@@H]1C | true | CCCCC1CCCC(CC2CCCC2CC)C1C | c1nnc(CN2CCCCC2)[nH]1 | 265.405 | 76.8837 | 1.6505 | 5 | 1 |
CCN[C@H](CCCCS(C)(=O)=O)[C@@H]1C[C@H](C)O[C@H]1C | 686,486,999 | CECXPRINZCRCHY-IGQOVBAYSA-N | 291.457 | 1.993 | 0 | 10 | CDAE | null | CCN[C@H](CCCCS(C)(=O)=O)[C@@H]1C[C@H](C)O[C@H]1C | true | CCCC(CCCCC(C)(C)C)C1CC(C)CC1C | C1CCOC1 | 291.457 | 79.1425 | 1.9929 | 4 | 1 |
CC(C)N(CCCC(=O)O)C(=O)c1cc(=O)cc[nH]1 | 2,269,654,229 | PBYCTALRYJFDIW-UHFFFAOYSA-N | 266.297 | 1.09 | 0 | 10 | CDAE | null | CC(C)N(CCCC(=O)O)C(=O)c1cc(=O)cc[nH]1 | true | CC(C)CCCC(C(C)C)C(C)C1CCCC(C)C1 | O=c1cc[nH]cc1 | 266.297 | 70.105 | 1.0903 | 3 | 2 |
COC[C@@]1(C(=O)NCc2cc(Cl)ns2)CCNC1 | 2,048,347,871 | PICVYZAQNFLKGX-LLVKDONJSA-N | 289.788 | 1.039 | 0 | 10 | CDAE | null | COC[C@@]1(C(=O)NCc2cc(Cl)ns2)CCNC1 | true | CCCC1(C(C)CCC2CCC(C)C2)CCCC1 | O=C(NCc1ccns1)C1CCNC1 | 289.788 | 70.7664 | 1.0388 | 5 | 2 |
NN[C@@H](CC12CCC(CC1)OC2)[C@]12CO[C@](CF)(C1)C2 | 2,202,616,166 | KVAYTXBQMNYMMZ-HAGFKGRBSA-N | 284.375 | 1.686 | 0 | 10 | CDAE | null | NN[C@@H](CC12CCC(CC1)OC2)[C@]12CO[C@](CF)(C1)C2 | true | CCC(CC12CCC(CC1)CC2)C12CCC(CC)(C1)C2 | C1CC2(CCC34COC(C3)C4)CCC1OC2 | 284.375 | 72.6941 | 1.6863 | 4 | 2 |
Cn1nc(C(F)(F)F)cc1C(=O)c1csnn1 | 705,379,620 | ONYYAEMOSLMIJD-UHFFFAOYSA-N | 262.216 | 1.521 | 0 | 10 | CDAE | null | Cn1nc(C(F)(F)F)cc1C(=O)c1csnn1 | true | CC1CC(C(C)(C)C)CC1C(C)C1CCCC1 | O=C(c1csnn1)c1ccn[nH]1 | 262.216 | 51.5515 | 1.5214 | 6 | 0 |
COC[C@H]1CC[C@@H](CNCc2ccc(O)cn2)C1 | 2,061,428,826 | LTGPKTAATXBJCC-NEPJUHHUSA-N | 250.342 | 1.94 | 0 | 10 | CDAE | null | COC[C@H]1CC[C@@H](CNCc2ccc(O)cn2)C1 | true | CCCC1CCC(CCCC2CCC(C)CC2)C1 | c1ccc(CNCC2CCCC2)nc1 | 250.342 | 70.3155 | 1.9395 | 4 | 2 |
COc1cccc([C@H](O)C(=O)C[C@H]2C[C@H]2CF)n1 | 2,071,449,340 | RZGWALLYAIKMOV-ZDMBXUJBSA-N | 253.273 | 1.688 | 0 | 10 | CDAE | null | COc1cccc([C@H](O)C(=O)C[C@H]2C[C@H]2CF)n1 | true | CCC1CCCC(C(C)C(C)CC2CC2CC)C1 | O=C(Cc1ccccn1)CC1CC1 | 253.273 | 62.9448 | 1.6884 | 4 | 1 |
NC1CC(c2cn(C[C@@H]3C[C@@H]3C(F)(F)F)nn2)C1 | 2,065,553,213 | FCXCSPLGEAZWQS-QKZHKQSRSA-N | 260.263 | 1.681 | 0 | 10 | CDAE | null | NC1CC(c2cn(C[C@@H]3C[C@@H]3C(F)(F)F)nn2)C1 | true | CC1CC(C2CCC(CC3CC3C(C)(C)C)C2)C1 | c1c(C2CCC2)nnn1CC1CC1 | 260.263 | 57.6244 | 1.6812 | 4 | 1 |
CCN([C@H]1CCS(=O)(=O)C1)[C@@](CN)(C(C)C)C1CC1 | 705,311,105 | PADWFDPTNUPOHD-KBPBESRZSA-N | 288.457 | 1.259 | 0 | 10 | CDAE | null | CCN([C@H]1CCS(=O)(=O)C1)[C@@](CN)(C(C)C)C1CC1 | true | CCC(C1CCC(C)(C)C1)C(CC)(C(C)C)C1CC1 | O=S1(=O)CCC(NCC2CC2)C1 | 288.457 | 78.7862 | 1.2589 | 4 | 1 |
CO[C@@H]1C[C@H](C)CC[C@@]1(NC[C@H]1C[C@H](O)C1)C(=O)O | 2,349,413,477 | IECRNXOWHJJUBR-SKENRDBWSA-N | 271.357 | 1.005 | 0 | 10 | CDAE | null | CO[C@@H]1C[C@H](C)CC[C@@]1(NC[C@H]1C[C@H](O)C1)C(=O)O | true | CCC1CC(C)CCC1(CCC1CC(C)C1)C(C)C | C1CCC(NCC2CCC2)CC1 | 271.357 | 70.9123 | 1.0053 | 4 | 3 |
C[C@@H]1[C@@H]2OCC[C@@H]2[C@H]1N(C)[C@H]1C[C@H]2CN[C@@H](C2)C1 | 2,029,330,531 | WZILNOCEVGPARL-APEZCVRGSA-N | 250.386 | 1.482 | 0 | 10 | CDAE | null | C[C@@H]1[C@@H]2OCC[C@@H]2[C@H]1N(C)[C@H]1C[C@H]2CN[C@@H](C2)C1 | true | CC(C1CC2CCC(C2)C1)C1C(C)C2CCCC21 | C1CC2C(NC3CC4CNC(C4)C3)CC2O1 | 250.386 | 71.4817 | 1.4821 | 3 | 1 |
N[C@@H]1CC[C@H]2C[C@]21C(=O)Nc1ccc2[nH]c(O)cc2c1 | 2,238,146,431 | XDNVQPBJSDXKAV-UAKXVISKSA-N | 271.32 | 1.939 | 0 | 10 | CDAE | null | N[C@@H]1CC[C@H]2C[C@]21C(=O)Nc1ccc2[nH]c(O)cc2c1 | true | CC1CC2CCC(CC(C)C34CC3CCC4C)CC2C1 | O=C(Nc1ccc2[nH]ccc2c1)C12CCCC1C2 | 271.32 | 76.3426 | 1.9394 | 3 | 4 |
CCn1nc(C)c([C@H](C)N[C@H]2CC[C@@H]2CO)c1C | 2,218,394,091 | SARZQTRUXBERTC-BIMULSAOSA-N | 251.374 | 1.941 | 0 | 10 | CDAE | null | CCn1nc(C)c([C@H](C)N[C@H]2CC[C@@H]2CO)c1C | true | CCC1CCC1CC(C)C1C(C)CC(CC)C1C | c1n[nH]cc1CNC1CCC1 | 251.374 | 72.5235 | 1.94134 | 4 | 2 |
CCN1CC[C@@H](NC(=O)c2ccc3c[nH]nc3c2)C1 | 390,158,490 | NGCGSICFTAUFKM-GFCCVEGCSA-N | 258.325 | 1.387 | 0 | 10 | CDAE | null | CCN1CC[C@@H](NC(=O)c2ccc3c[nH]nc3c2)C1 | true | CCC1CCC(CC(C)C2CCC3CCCC3C2)C1 | O=C(NC1CCNC1)c1ccc2c[nH]nc2c1 | 258.325 | 74.0789 | 1.3869 | 3 | 2 |
CN1C[C@@H]2CCC[C@H](C1)N2[C@@H]1C[C@@H](F)CC[C@H]1N | 2,259,185,438 | WSPVEJGARNGOIU-ODXJTPSBSA-N | 255.381 | 1.373 | 0 | 10 | CDAE | null | CN1C[C@H]2CCC[C@@H](C1)N2[C@@H]1C[C@@H](F)CC[C@H]1N | false | CC1CC2CCCC(C1)C2C1CC(C)CCC1C | C1CCC(N2C3CCCC2CNC3)CC1 | 255.381 | 71.2734 | 1.3728 | 3 | 1 |
CN(CCCC(=O)N(C)C)CCc1ccns1 | 2,019,349,258 | ARUDLULBIMTVBE-UHFFFAOYSA-N | 255.387 | 1.486 | 0 | 10 | CDAE | null | CN(CCCC(=O)N(C)C)CCc1ccns1 | true | CC(CCCC(C)C(C)C)CCC1CCCC1 | c1cnsc1 | 255.387 | 71.243 | 1.4858 | 4 | 0 |
C[C@@H]1O[C@H](C)[C@H](NC(=O)c2cnc(CN)s2)[C@H]1C | 720,255,425 | OXAGWQCXQJWFMY-LITAXDCLSA-N | 269.37 | 1.144 | 0 | 10 | CDAE | null | C[C@@H]1[C@@H](NC(=O)c2cnc(CN)s2)[C@@H](C)O[C@H]1C | false | CCC1CCC(C(C)CC2C(C)CC(C)C2C)C1 | O=C(NC1CCOC1)c1cncs1 | 269.37 | 70.4326 | 1.1435 | 5 | 2 |
O=S1(=O)CCC[C@@H]1CCNC[C@@H]1CCSC1 | 714,348,645 | SXUBMNPWRIYSAY-WDEREUQCSA-N | 263.428 | 1.296 | 0 | 10 | CDAE | null | O=S1(=O)CCC[C@@H]1CCNC[C@@H]1CCSC1 | true | CC1(C)CCCC1CCCCC1CCCC1 | O=S1(=O)CCCC1CCNCC1CCSC1 | 263.428 | 69.7275 | 1.2964 | 4 | 1 |
Cc1ccccc1C[C@H](NN)[C@H]1CSCCN1C | 234,326,443 | LKUNVKAJRBWANK-UONOGXRCSA-N | 265.426 | 1.417 | 0 | 10 | CDAE | null | Cc1ccccc1C[C@H](NN)[C@H]1CSCCN1C | true | CCC(CC1CCCCC1C)C1CCCCC1C | c1ccc(CCC2CSCCN2)cc1 | 265.426 | 79.7371 | 1.41662 | 4 | 2 |
CC1(C)CC[C@@H](CO)N1C(=O)CC[C@H]1CCCNC1 | 2,140,847,627 | BZIKBQPHIFUIDM-OLZOCXBDSA-N | 268.401 | 1.528 | 0 | 10 | CDAE | null | CC1(C)CC[C@@H](CO)N1C(=O)CC[C@H]1CCCNC1 | true | CCC1CCC(C)(C)C1C(C)CCC1CCCCC1 | O=C(CCC1CCCNC1)N1CCCC1 | 268.401 | 75.8605 | 1.5281 | 3 | 2 |
Cc1cc(N(C)C(=O)c2cccn(C)c2=O)ccn1 | 334,375,628 | DSBMFAIKSWBVDP-UHFFFAOYSA-N | 257.293 | 1.365 | 0 | 10 | CDAE | null | Cc1cc(N(C)C(=O)c2cccn(C)c2=O)ccn1 | true | CC1CCCC(C(C)C(C)C2CCCC(C)C2C)C1 | O=C(Nc1ccncc1)c1ccc[nH]c1=O | 257.293 | 73.3905 | 1.36532 | 4 | 0 |
CC(C)OC[C@@H]1CCN(CC[C@@H]2CNC[C@@H](C)O2)C1 | 2,122,698,094 | HDRMUMJZCANQHH-RBSFLKMASA-N | 270.417 | 1.5 | 0 | 10 | CDAE | null | CC(C)OC[C@@H]1CCN(CC[C@@H]2CNC[C@@H](C)O2)C1 | true | CC(C)CCC1CCC(CCC2CCCC(C)C2)C1 | C1CCN(CCC2CNCCO2)C1 | 270.417 | 77.4567 | 1.5003 | 4 | 1 |
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