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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CCCc1noc(CN(C)C(=O)[C@]2(N)C[C@H]2CC)n1 | 2,141,365,822 | YLYRCCPIETVSLL-RNCFNFMXSA-N | 266.345 | 1.108 | 0 | 10 | CDAE | null | CCCc1noc(CN(C)C(=O)[C@]2(N)C[C@H]2CC)n1 | true | CCCC1CCC(CC(C)C(C)C2(C)CC2CC)C1 | O=C(NCc1ncno1)C1CC1 | 266.345 | 70.0834 | 1.1079 | 5 | 1 |
CC(C)N[C@@H](CN(C)[C@@H]1CCCC(F)(F)C1)C(=O)O | 2,112,604,441 | MDYHZTUMAJLQNX-MNOVXSKESA-N | 278.343 | 1.947 | 0 | 10 | CDAE | null | CC(C)N[C@@H](CN(C)[C@@H]1CCCC(F)(F)C1)C(=O)O | true | CC(C)CC(CC(C)C1CCCC(C)(C)C1)C(C)C | C1CCCCC1 | 278.343 | 69.5285 | 1.9473 | 3 | 2 |
COc1noc(C)c1CN1CC(C(=O)NC2CCC2)C1 | 2,168,055,104 | JSJYTWUXDRBQDQ-UHFFFAOYSA-N | 279.34 | 1.092 | 0 | 10 | CDAE | null | COc1noc(C)c1CN1CC(C(=O)NC2CCC2)C1 | true | CCC1CCC(C)C1CC1CC(C(C)CC2CCC2)C1 | O=C(NC1CCC1)C1CN(Cc2cnoc2)C1 | 279.34 | 72.3407 | 1.09212 | 5 | 1 |
CCc1cccc([C@@]2(OCCN)C[C@H]3C[C@H]2CC3=O)n1 | 2,293,619,809 | GVQUOGRYCFPATN-BFQNTYOBSA-N | 274.364 | 1.814 | 0 | 10 | CDAE | null | CCc1cccc([C@@]2(OCCN)C[C@H]3C[C@H]2CC3=O)n1 | true | CCCCC1(C2CCCC(CC)C2)CC2CC1CC2C | O=C1CC2CC1CC2c1ccccn1 | 274.364 | 76.1374 | 1.8136 | 4 | 1 |
CN1CC[C@H](CNC[C@@H]2CC[C@@H]3COCC[C@H]3C2)C1=O | 2,159,589,486 | SHPSZDDPYSJGHC-LXTVHRRPSA-N | 280.412 | 1.507 | 0 | 10 | CDAE | null | CN1CC[C@H](CNC[C@@H]2CC[C@@H]3COCC[C@H]3C2)C1=O | true | CC1CCC(CCCC2CCC3CCCCC3C2)C1C | O=C1NCCC1CNCC1CCC2COCCC2C1 | 280.412 | 78.3707 | 1.5071 | 3 | 1 |
COCc1nc(NC[C@H]2CCCC[C@H]2O)cc(OC)n1 | 681,232,617 | QTBIPJLFINZASQ-GHMZBOCLSA-N | 281.356 | 1.595 | 0 | 10 | CDAE | null | COCc1nc(NC[C@H]2CCCC[C@H]2O)cc(OC)n1 | true | CCCC1CC(CC)CC(CCC2CCCCC2C)C1 | c1cc(NCC2CCCCC2)ncn1 | 281.356 | 75.7515 | 1.5946 | 6 | 2 |
CC[C@@H]1[C@@H](C(=O)O)CCN1c1ncnc2c1ncn2C | 720,218,854 | UZBJAQZMZPFMEO-DTWKUNHWSA-N | 275.312 | 1.053 | 0 | 10 | CDAE | null | CC[C@@H]1[C@@H](C(=O)O)CCN1c1ncnc2c1ncn2C | true | CCC1C(C(C)C)CCC1C1CCCC2C(C)CCC21 | c1nc(N2CCCC2)c2nc[nH]c2n1 | 275.312 | 73.4718 | 1.0528 | 6 | 1 |
CN(C)[C@@H]1CN(C[C@H]2C[C@H](CN)C2)C2(CCC2)C1 | 2,221,974,711 | AZEMSOBXIIWHAF-IHRRRGAJSA-N | 251.418 | 1.53 | 0 | 10 | CDAE | null | CN(C)[C@@H]1CN(C[C@H]2C[C@H](CN)C2)C2(CCC2)C1 | true | CCC1CC(CC2CC(C(C)C)CC23CCC3)C1 | C1CC(CN2CCCC23CCC3)C1 | 251.418 | 75.5154 | 1.5299 | 3 | 1 |
C[C@H](NCCCF)[C@@H](C)NC(=O)c1ncc(F)cc1F | 1,700,402,705 | AXHVPDNJMOCMDX-DTWKUNHWSA-N | 289.301 | 1.816 | 0 | 10 | CDAE | null | C[C@H](NCCCF)[C@@H](C)NC(=O)c1ncc(F)cc1F | true | CCCCCC(C)C(C)CC(C)C1CCC(C)CC1C | c1ccncc1 | 289.301 | 69.1379 | 1.8158 | 3 | 2 |
CCCC1CC(C(=O)O)(N2C[C@@H](C)C[C@@H](CO)C2)C1 | 2,350,542,193 | SYZZPFMDZQLIOU-OYNVLQORSA-N | 269.385 | 1.97 | 0 | 10 | CDAE | null | CCCC1CC(C(=O)O)(N2C[C@@H](C)C[C@@H](CO)C2)C1 | true | CCCC1CC(C(C)C)(C2CC(C)CC(CC)C2)C1 | C1CCN(C2CCC2)CC1 | 269.385 | 73.9286 | 1.9702 | 3 | 2 |
CO[C@@H]1C[C@@H](CN(C)C(=O)[C@H](N)C(C)C)C12CCC2 | 2,133,760,425 | ASWVIGFGJHXOQD-YNEHKIRRSA-N | 268.401 | 1.633 | 0 | 10 | CDAE | null | CO[C@@H]1C[C@@H](CN(C)C(=O)[C@H](N)C(C)C)C12CCC2 | true | CCC1CC(CC(C)C(C)C(C)C(C)C)C12CCC2 | C1CC2(C1)CCC2 | 268.401 | 75.6384 | 1.6333 | 3 | 1 |
C[C@H]1C[C@@H](c2noc(C(C)(C)CCCN)n2)CO1 | 2,046,340,327 | YAIYECIVDQYJCV-VHSXEESVSA-N | 253.346 | 1.979 | 0 | 10 | CDAE | null | C[C@H]1C[C@@H](c2noc(C(C)(C)CCCN)n2)CO1 | true | CCCCC(C)(C)C1CCC(C2CCC(C)C2)C1 | c1nc(C2CCOC2)no1 | 253.346 | 68.3844 | 1.9785 | 5 | 1 |
CCC/C=C/CN[C@@]1(C(=O)O)CCN(C(C)C)C1 | 2,324,784,073 | WZTRTHUEZPZUSF-UZYOAWRESA-N | 254.374 | 1.87 | 0 | 10 | CDAE | null | CCC/C=C/CN[C@@]1(C(=O)O)CCN(C(C)C)C1 | true | CCCCCCCC1(C(C)C)CCC(C(C)C)C1 | C1CCNC1 | 254.374 | 73.7435 | 1.8698 | 3 | 2 |
CN(Cc1cn(C)nn1)C[C@H]1[C@H]2CCC[C@@H]2C[C@H]1N | 2,100,012,992 | OSTAFABHKIXVAT-VZZFWQQMSA-N | 263.389 | 1.01 | 0 | 10 | CDAE | null | CN(Cc1cn(C)nn1)C[C@H]1[C@H]2CCC[C@@H]2C[C@H]1N | true | CC1CCC(CC(C)CC2C(C)CC3CCCC32)C1 | c1[nH]nnc1CNCC1CCC2CCCC21 | 263.389 | 74.2504 | 1.0104 | 5 | 1 |
COc1ccc(C(=O)OC[C@H]2OCC(=O)NC2(C)C)cc1 | 1,849,123,766 | CRWLRAGYOYKWQO-GFCCVEGCSA-N | 293.319 | 1.146 | 0 | 10 | CDAE | null | COc1ccc(C(=O)OC[C@H]2OCC(=O)NC2(C)C)cc1 | true | CCC1CCC(C(C)CCC2CCC(C)CC2(C)C)CC1 | O=C1COC(COC(=O)c2ccccc2)CN1 | 293.319 | 75.2382 | 1.1456 | 5 | 1 |
CC(=O)[C@@]1(C)CCN1C[C@H]1CC2(CCOCC2)CO1 | 2,107,271,412 | DJKGIEZIPJDHPL-ZIAGYGMSSA-N | 267.369 | 1.626 | 0 | 10 | CDAE | null | CC(=O)[C@@]1(C)CCN1C[C@H]1CC2(CCOCC2)CO1 | true | CC(C)C1(C)CCC1CC1CCC2(CCCCC2)C1 | C1CN(CC2CC3(CCOCC3)CO2)C1 | 267.369 | 72.119 | 1.6255 | 4 | 0 |
CC[C@@](COC)(C(=O)O)N1CCC2(CCCC2)C1=O | 2,347,222,417 | BBUJUEFIEVVBOB-CQSZACIVSA-N | 269.341 | 1.659 | 0 | 10 | CDAE | null | CC[C@@](COC)(C(=O)O)N1CCC2(CCCC2)C1=O | true | CCCC(CC)(C(C)C)C1CCC2(CCCC2)C1C | O=C1NCCC12CCCC2 | 269.341 | 69.7648 | 1.6589 | 3 | 1 |
CC(C)C[C@@H]1C[C@H]1C(=O)N1CCN(C[C@H](C)N)CC1 | 2,113,864,557 | QPMMADNHGVPOIH-BFHYXJOUSA-N | 267.417 | 1.16 | 0 | 10 | CDAE | null | CC(C)C[C@@H]1C[C@H]1C(=O)N1CCN(C[C@H](C)N)CC1 | true | CC(C)CC1CCC(C(C)C2CC2CC(C)C)CC1 | O=C(C1CC1)N1CCNCC1 | 267.417 | 77.7214 | 1.16 | 3 | 1 |
COCCCN(C)C[C@@](N)(C(=O)OC)C1CCCC1 | 2,143,008,352 | SMNGPACAITWZOP-AWEZNQCLSA-N | 272.389 | 1.015 | 0 | 10 | CDAE | null | COCCCN(C)C[C@@](N)(C(=O)OC)C1CCCC1 | true | CCCCCC(C)CC(C)(C(C)CC)C1CCCC1 | C1CCCC1 | 272.389 | 74.8824 | 1.0154 | 5 | 1 |
Nc1ccc(C(=O)N2CC[C@H]([C@H]3CCCO3)C2)cn1 | 1,330,994,459 | UDVFVWCDKPPMFU-NWDGAFQWSA-N | 261.325 | 1.305 | 0 | 10 | CDAE | null | Nc1ccc(C(=O)N2CC[C@H]([C@H]3CCCO3)C2)cn1 | true | CC1CCC(C(C)C2CCC(C3CCCC3)C2)CC1 | O=C(c1cccnc1)N1CCC(C2CCCO2)C1 | 261.325 | 71.6339 | 1.3049 | 4 | 1 |
COc1ncnc([C@H](NN)[C@H]2CCC[C@@H](OC)C2)c1C | 2,199,227,785 | FVGJIBGUNAMPKW-DMDPSCGWSA-N | 280.372 | 1.503 | 0 | 10 | CDAE | null | COc1ncnc([C@H](NN)[C@H]2CCC[C@@H](OC)C2)c1C | true | CCC1CCCC(C(CC)C2CCCC(CC)C2C)C1 | c1cc(CC2CCCCC2)ncn1 | 280.372 | 76.1401 | 1.50322 | 6 | 2 |
CC(C)S[C@H]1CCN(c2cc(C(=N)N)ncn2)C1 | 382,889,458 | OZFNRAXBZRWEAW-VIFPVBQESA-N | 265.386 | 1.481 | 0 | 10 | CDAE | null | CC(C)S[C@H]1CCN(c2cc(C(=N)N)ncn2)C1 | true | CC(C)CC1CCC(C2CCCC(C(C)C)C2)C1 | c1cc(N2CCCC2)ncn1 | 265.386 | 76.3931 | 1.48097 | 5 | 2 |
COC(=O)[C@@H]1CC[C@H]1CN[C@]1(C(F)(F)F)CCOC1 | 2,228,903,094 | BHCODHXXZISUGK-IQJOONFLSA-N | 281.274 | 1.497 | 0 | 10 | CDAE | null | COC(=O)[C@@H]1CC[C@H]1CN[C@]1(C(F)(F)F)CCOC1 | true | CCC(C)C1CCC1CCC1(C(C)(C)C)CCCC1 | C1CC(CNC2CCOC2)C1 | 281.274 | 60.4547 | 1.4966 | 4 | 1 |
C[C@H]([C@H]1CCCCO1)N1CC(C)(C)OC[C@H]1C(=O)O | 2,109,512,121 | CSVDQFYENRESND-GRYCIOLGSA-N | 271.357 | 1.508 | 0 | 10 | CDAE | null | C[C@H]([C@H]1CCCCO1)N1CC(C)(C)OC[C@H]1C(=O)O | true | CC(C)C1CCC(C)(C)CC1C(C)C1CCCCC1 | C1CCC(CN2CCOCC2)OC1 | 271.357 | 71.2138 | 1.508 | 4 | 1 |
C[C@H](CCO)CN[C@H]1c2cnn(C)c2CC[C@@H]1F | 2,063,724,652 | SRWDDJBXGXAQLE-CDMKHQONSA-N | 255.337 | 1.354 | 0 | 10 | CDAE | null | C[C@H](CCO)CN[C@H]1c2cnn(C)c2CC[C@@H]1F | true | CCCC(C)CCC1C(C)CCC2C(C)CCC12 | c1n[nH]c2c1CCCC2 | 255.337 | 68.0355 | 1.3536 | 4 | 2 |
CC(C)[C@@H]1C[C@H]1CN1CCCN(CCCO)CC1 | 2,318,469,124 | ZMDLPTBTFOLHKN-GJZGRUSLSA-N | 254.418 | 1.669 | 0 | 10 | CDAE | null | CC(C)[C@@H]1C[C@H]1CN1CCCN(CCCO)CC1 | true | CCCCC1CCCC(CC2CC2C(C)C)CC1 | C1CNCCN(CC2CC2)C1 | 254.418 | 75.6348 | 1.6686 | 3 | 1 |
CCn1ncc(CN(CCC(N)=S)C(C)(C)C)n1 | 2,052,367,161 | JALHETSXHALWEH-UHFFFAOYSA-N | 269.418 | 1.575 | 0 | 10 | CDAE | null | CCn1ncc(CN(CCC(N)=S)C(C)(C)C)n1 | true | CCC1CCC(CC(CCC(C)C)C(C)(C)C)C1 | c1cn[nH]n1 | 269.418 | 77.2614 | 1.5747 | 5 | 1 |
COc1cccc([C@H](O)CN2CCCCC[C@H](N)C2)c1 | 709,042,521 | CIDYCDMRLHRIJR-GOEBONIOSA-N | 278.396 | 1.932 | 0 | 10 | CDAE | null | COc1cccc([C@H](O)CN2CCCCC[C@H](N)C2)c1 | true | CCC1CCCC(C(C)CC2CCCCCC(C)C2)C1 | c1ccc(CCN2CCCCCCC2)cc1 | 278.396 | 80.8372 | 1.9319 | 4 | 2 |
O=C(O)CO[C@H]1CCN(Cc2scnc2Cl)C1 | 1,947,620,413 | ZWURZBVNGHDPNY-ZETCQYMHSA-N | 276.745 | 1.472 | 0 | 10 | CDAE | null | O=C(O)CO[C@H]1CCN(Cc2scnc2Cl)C1 | true | CC(C)CCC1CCC(CC2CCCC2C)C1 | c1ncc(CN2CCCC2)s1 | 276.745 | 64.3938 | 1.472 | 5 | 1 |
CC[C@@H]1CN(C(=O)[C@H](OC)c2ccccc2)C[C@@H]1CO | 2,205,722,801 | PGGLQOZLWVIASK-BPLDGKMQSA-N | 277.364 | 1.851 | 0 | 10 | CDAE | null | CC[C@@H]1CN(C(=O)[C@H](OC)c2ccccc2)C[C@@H]1CO | true | CCC1CC(C(C)C(CC)C2CCCCC2)CC1CC | O=C(Cc1ccccc1)N1CCCC1 | 277.364 | 77.1288 | 1.851 | 3 | 1 |
O=C(CSC1CNC1)N1CCC[C@H]2CCCC[C@@H]21 | 2,058,280,705 | UAGGONJEVBKFBV-YPMHNXCESA-N | 268.426 | 1.873 | 0 | 10 | CDAE | null | O=C(CSC1CNC1)N1CCC[C@H]2CCCC[C@@H]21 | true | CC(CCC1CCC1)C1CCCC2CCCCC21 | O=C(CSC1CNC1)N1CCCC2CCCCC21 | 268.426 | 75.8087 | 1.8726 | 3 | 1 |
CNCc1nc(-c2ccc(OC3CC3)cc2)nn1C | 2,353,822,069 | IIJZFUFCEPZIRT-UHFFFAOYSA-N | 258.325 | 1.743 | 0 | 10 | CDAE | null | CNCc1nc(-c2ccc(OC3CC3)cc2)nn1C | true | CCCC1CC(C2CCC(CC3CC3)CC2)CC1C | c1nc(-c2ccc(OC3CC3)cc2)n[nH]1 | 258.325 | 72.8527 | 1.7427 | 5 | 1 |
CN(CCCOCCOCCN)C[C@@H]1C=CCC1 | 2,256,274,068 | GBAVYBAWYNXMDV-CQSZACIVSA-N | 256.39 | 1.266 | 0 | 10 | CDAE | null | CN(CCCOCCOCCN)C[C@@H]1C=CCC1 | true | CCCCCCCCCCC(C)CC1CCCC1 | C1=CCCC1 | 256.39 | 74.6704 | 1.2664 | 4 | 1 |
Brc1cnnc(N2CC[C@@H]3COCC[C@H]32)c1 | 1,976,016,051 | DVMITSZCDDWTMT-PSASIEDQSA-N | 284.157 | 1.854 | 0 | 10 | CDAE | null | Brc1cnnc(N2CC[C@@H]3COCC[C@H]32)c1 | true | CC1CCCC(C2CCC3CCCCC32)C1 | c1cnnc(N2CCC3COCCC32)c1 | 284.157 | 64.409 | 1.8543 | 4 | 0 |
CCO[C@]1(C(=O)N(C)Cc2ccccc2N)CCOC1 | 402,222,700 | QRBIDBBPUBXILC-OAHLLOKOSA-N | 278.352 | 1.423 | 0 | 10 | CDAE | null | CCO[C@]1(C(=O)N(C)Cc2ccccc2N)CCOC1 | true | CCCC1(C(C)C(C)CC2CCCCC2C)CCCC1 | O=C(NCc1ccccc1)C1CCOC1 | 278.352 | 77.1214 | 1.4228 | 4 | 1 |
Cc1cnc(Cl)[nH]c1=N[C@@H]1CCOC12CCOCC2 | 2,087,736,197 | KCJJFJOWEDRVSN-SNVBAGLBSA-N | 283.759 | 1.61 | 0 | 10 | CDAE | null | Cc1cnc(Cl)[nH]c1=N[C@@H]1CCOC12CCOCC2 | true | CC1CCC(C)C(CC2CCCC23CCCCC3)C1 | c1cc(=NC2CCOC23CCOCC3)[nH]cn1 | 283.759 | 71.0387 | 1.61032 | 4 | 1 |
C[C@@H]1CN(Cc2cc(CO)ccc2F)CC[S@@](=O)C1 | 528,478,624 | UWIXDFRVZAHYLX-NSPYISDASA-N | 285.384 | 1.518 | 0 | 10 | CDAE | null | C[C@@H]1CN(Cc2cc(CO)ccc2F)CC[S@@](=O)C1 | true | CCC1CCC(C)C(CC2CCC(C)CC(C)C2)C1 | O=S1CCCN(Cc2ccccc2)CC1 | 285.384 | 74.6402 | 1.5184 | 3 | 1 |
CC(C)[C@H](C(=O)N(C)CC12CC(C1)[C@@H](C)O2)C(N)=S | 1,878,453,042 | ZSFLCLLPPSWXAA-ICYKSAPQSA-N | 284.425 | 1.571 | 0 | 10 | CDAE | null | CC(C)[C@H](C(=O)N(C)CC12CC(C1)[C@@H](C)O2)C(N)=S | true | CC(C)C(C(C)C)C(C)C(C)CC12CC(C)C(C1)C2 | C1OC2CC1C2 | 284.425 | 78.7524 | 1.5706 | 3 | 1 |
CC(C)(C)[C@H]1CNC[C@H](C(=O)NCc2ccccn2)C1 | 2,156,401,127 | GQLYCWWTAFYEKX-CHWSQXEVSA-N | 275.396 | 1.97 | 0 | 10 | CDAE | null | CC(C)(C)[C@H]1CNC[C@H](C(=O)NCc2ccccn2)C1 | true | CC(CCC1CCCCC1)C1CCCC(C(C)(C)C)C1 | O=C(NCc1ccccn1)C1CCCNC1 | 275.396 | 80.0054 | 1.9696 | 3 | 2 |
CO[C@H](CN1CCC(C)(C)[C@H](CN)C1)[C@H]1CCOC1 | 2,093,863,995 | ZYVMEEMQNATNRV-BFHYXJOUSA-N | 270.417 | 1.345 | 0 | 10 | CDAE | null | CO[C@H](CN1CCC(C)(C)[C@H](CN)C1)[C@H]1CCOC1 | true | CCC(CC1CCC(C)(C)C(CC)C1)C1CCCC1 | C1CCN(CCC2CCOC2)CC1 | 270.417 | 77.1054 | 1.3447 | 4 | 1 |
Cc1cccc2c(=O)[nH]c(CN3C[C@@H](C)NC[C@@H]3C)nc12 | 86,469,309 | UHXQJEBCHSGFGX-NEPJUHHUSA-N | 286.379 | 1.414 | 0 | 10 | CDAE | null | Cc1cccc2c(=O)[nH]c(CN3C[C@@H](C)NC[C@@H]3C)nc12 | true | CC1CCC(C)C(CC2CC(C)C3CCCC(C)C3C2)C1 | O=c1[nH]c(CN2CCNCC2)nc2ccccc12 | 286.379 | 84.4374 | 1.41372 | 4 | 2 |
C[C@H]1CSC[C@]1(OCC(=O)O)c1ncc(F)cn1 | 2,262,037,334 | NYGCRMFAYJBJRU-WRWORJQWSA-N | 272.301 | 1.295 | 0 | 10 | CDAE | null | C[C@H]1CSC[C@]1(OCC(=O)O)c1ncc(F)cn1 | true | CC(C)CCC1(C2CCC(C)CC2)CCCC1C | c1cnc(C2CCSC2)nc1 | 272.301 | 63.7448 | 1.2951 | 5 | 1 |
CN(C)C(=O)OCCCNCC1=NO[C@H]2CCC[C@@H]12 | 2,122,974,581 | UJIYQFDSRWUPCP-JQWIXIFHSA-N | 269.345 | 1.219 | 0 | 10 | CDAE | null | CN(C)C(=O)OCCCNCC1=NO[C@H]2CCC[C@@H]12 | true | CC(C)C(C)CCCCCCC1CCC2CCCC12 | C1=NOC2CCCC12 | 269.345 | 72.1707 | 1.2192 | 5 | 1 |
Cc1n[nH]c(C)c1CCCNC(=O)[C@H]1CCCN1C | 2,135,015,500 | OOAROVUGPAIITN-CYBMUJFWSA-N | 264.373 | 1.17 | 0 | 10 | CDAE | null | Cc1n[nH]c(C)c1CCCNC(=O)[C@H]1CCCN1C | true | CC(CCCCC1C(C)CCC1C)C1CCCC1C | O=C(NCCCc1cn[nH]c1)C1CCCN1 | 264.373 | 75.0444 | 1.16954 | 3 | 2 |
CN[C@@H](C[C@@H]1C[C@H]2[C@@H](C1)C2(F)F)[C@@H](O)c1csnn1 | 2,344,016,862 | YLCLLUJOLGERSR-KHWQERMQSA-N | 289.351 | 1.841 | 0 | 10 | CDAE | null | CN[C@@H](C[C@H]1C[C@@H]2[C@H](C1)C2(F)F)[C@@H](O)c1csnn1 | false | CCC(CC1CC2C(C1)C2(C)C)C(C)C1CCCC1 | c1snnc1CCCC1CC2CC2C1 | 289.351 | 66.9845 | 1.8409 | 5 | 2 |
C[C@@H]1CNC[C@@H](CNC(=O)[C@H]2CCCOC2(C)C)C1 | 2,130,458,300 | LEUDJMMAQMDSPI-RWMBFGLXSA-N | 268.401 | 1.553 | 0 | 10 | CDAE | null | C[C@@H]1CNC[C@@H](CNC(=O)[C@H]2CCCOC2(C)C)C1 | true | CC1CCCC(CCC(C)C2CCCCC2(C)C)C1 | O=C(NCC1CCCNC1)C1CCCOC1 | 268.401 | 75.9054 | 1.5534 | 3 | 2 |
CC[C@@H](CN)S(=O)(=O)Cc1cnc2c(c1)CCC2 | 2,319,500,994 | WBHIHBHOCSJJNV-LBPRGKRZSA-N | 268.382 | 1.222 | 0 | 10 | CDAE | null | CC[C@@H](CN)S(=O)(=O)Cc1cnc2c(c1)CCC2 | true | CCC(CC)C(C)(C)CC1CCC2CCCC2C1 | c1cnc2c(c1)CCC2 | 268.382 | 72.0192 | 1.2224 | 4 | 1 |
O=C([C@@H]1CCC[C@H]1C(F)(F)F)N1CC[C@@]2(O)C[C@H]2C1 | 2,334,029,756 | NIMFKMFWKZISKQ-BTQIBKBOSA-N | 277.286 | 1.948 | 0 | 10 | CDAE | null | O=C([C@@H]1CCC[C@H]1C(F)(F)F)N1CC[C@@]2(O)C[C@H]2C1 | true | CC(C1CCC2(C)CC2C1)C1CCCC1C(C)(C)C | O=C(C1CCCC1)N1CCC2CC2C1 | 277.286 | 61.1398 | 1.9483 | 2 | 1 |
CN(C[C@]12COC[C@@H]1C2)C(=O)[C@@]1(N)CCCC12CC2 | 2,226,958,435 | RDAJXDRLPFECRU-LNSITVRQSA-N | 264.369 | 1.143 | 0 | 10 | CDAE | null | CN(C[C@]12COC[C@@H]1C2)C(=O)[C@@]1(N)CCCC12CC2 | true | CC(CC12CCCC1C2)C(C)C1(C)CCCC12CC2 | O=C(NCC12COCC1C2)C1CCCC12CC2 | 264.369 | 71.4324 | 1.1429 | 3 | 1 |
CCCCCNC(=O)[C@@H](C)N1CC[C@]12CCOC2 | 2,075,060,491 | ZZEYWJWAHULQKM-TZMCWYRMSA-N | 254.374 | 1.546 | 0 | 10 | CDAE | null | CCCCCNC(=O)[C@@H](C)N1CC[C@]12CCOC2 | true | CCCCCCC(C)C(C)C1CCC12CCCC2 | C1CC2(CCOC2)N1 | 254.374 | 71.4867 | 1.5461 | 3 | 1 |
CCC[C@H](O)CCNC(=O)c1ccc(OC)cn1 | 1,913,979,521 | NZOGLENFZSJBID-JTQLQIEISA-N | 252.314 | 1.371 | 0 | 10 | CDAE | null | CCC[C@H](O)CCNC(=O)c1ccc(OC)cn1 | true | CCCC(C)CCCC(C)C1CCC(CC)CC1 | c1ccncc1 | 252.314 | 68.654 | 1.3711 | 4 | 2 |
CC(C)n1nncc1[C@H](N)[C@]1(O)CC[C@@H]2[C@H]1C2(F)F | 2,230,335,748 | URFJECVZFOUENY-SNXWAXQRSA-N | 272.299 | 1.265 | 0 | 10 | CDAE | null | CC(C)n1nncc1[C@H](N)[C@]1(O)CC[C@@H]2[C@H]1C2(F)F | true | CC(C)C1CCCC1C(C)C1(C)CCC2C1C2(C)C | c1nn[nH]c1CC1CCC2CC12 | 272.299 | 63.4462 | 1.265 | 5 | 2 |
CCCc1cc(C(=O)N(C)Cc2noc(C)n2)[nH]n1 | 181,018,721 | DZNAIUDKZRELDT-UHFFFAOYSA-N | 263.301 | 1.326 | 0 | 10 | CDAE | null | CCCc1cc(C(=O)N(C)Cc2noc(C)n2)[nH]n1 | true | CCCC1CCC(C(C)C(C)CC2CCC(C)C2)C1 | O=C(NCc1ncon1)c1ccn[nH]1 | 263.301 | 67.4152 | 1.32582 | 5 | 1 |
COC[C@H](N)CN(C)c1ncc(C(C)(F)F)s1 | 2,246,464,808 | GWOSDAVAJYLDIP-SSDOTTSWSA-N | 265.329 | 1.665 | 0 | 10 | CDAE | null | COC[C@H](N)CN(C)c1ncc(C(C)(F)F)s1 | true | CCCC(C)CC(C)C1CCC(C(C)(C)C)C1 | c1cscn1 | 265.329 | 64.8034 | 1.6647 | 5 | 1 |
O[C@H]1CCCC[C@@H]1CCNC1C[C@H]2CNC[C@H](C1)C2 | 2,337,860,984 | AUWZEYAPJIZJKS-AYDFFVQHSA-N | 266.429 | 1.905 | 0 | 10 | CDAE | null | O[C@H]1CCCC[C@@H]1CCNC1C[C@H]2CNC[C@H](C1)C2 | true | CC1CCCCC1CCCC1CC2CCCC(C2)C1 | C1CCC(CCNC2CC3CNCC(C3)C2)CC1 | 266.429 | 78.0732 | 1.9053 | 3 | 3 |
CC1(C)CN(c2ccnc3c(N)cccc23)CC(=O)N1 | 2,150,464,170 | DULAMRCGWIKDCY-UHFFFAOYSA-N | 270.336 | 1.532 | 0 | 10 | CDAE | null | CC1(C)CN(c2ccnc3c(N)cccc23)CC(=O)N1 | true | CC1CC(C2CCCC3C(C)CCCC32)CC(C)(C)C1 | O=C1CN(c2ccnc3ccccc23)CCN1 | 270.336 | 80.5901 | 1.5318 | 4 | 2 |
CS(=O)(=O)[C@@H]1CCC[C@@H]([C@@H](CC2(F)CCC2)NN)C1 | 2,140,563,681 | KCNOTTJCFWCVFU-IJLUTSLNSA-N | 292.42 | 1.704 | 0 | 10 | CDAE | null | CS(=O)(=O)[C@@H]1CCC[C@@H]([C@@H](CC2(F)CCC2)NN)C1 | true | CCC(CC1(C)CCC1)C1CCCC(C(C)(C)C)C1 | C1CCC(CCC2CCC2)CC1 | 292.42 | 74.0079 | 1.704 | 4 | 2 |
NC(=S)c1cc2c(nc1N1C[C@@H]3C[C@H]1[C@H]1C[C@@H]13)COC2 | 2,356,260,139 | MYOSZMQOOJWLBN-DTITTZBUSA-N | 287.388 | 1.591 | 0 | 10 | CDAE | null | NC(=S)c1cc2c(nc1N1C[C@@H]3C[C@H]1[C@H]1C[C@H]31)COC2 | false | CC(C)C1CC2CCCC2CC1C1CC2CC1C1CC21 | c1cc2c(nc1N1CC3CC1C1CC31)COC2 | 287.388 | 79.4554 | 1.5906 | 4 | 1 |
CO[C@@H]1CCCCC[C@H]1N[C@@H]1CC[C@H]2CNC[C@@H]21 | 2,308,252,290 | QAJYVGIEVUAJGR-VQJWOFKYSA-N | 252.402 | 1.922 | 0 | 10 | CDAE | null | CO[C@@H]1CCCCC[C@H]1N[C@@H]1CC[C@H]2CNC[C@@H]21 | true | CCC1CCCCCC1CC1CCC2CCCC21 | C1CCCC(NC2CCC3CNCC32)CC1 | 252.402 | 73.6774 | 1.9217 | 3 | 2 |
Cc1cnc(CN(C)CCCNC(=O)[C@H](F)C(C)C)cn1 | 1,316,841,456 | BLFFVVHFNWPIKU-CQSZACIVSA-N | 296.39 | 1.717 | 0 | 10 | CDAE | null | Cc1cnc(CN(C)CCCNC(=O)[C@H](F)C(C)C)cn1 | true | CC1CCC(CC(C)CCCCC(C)C(C)C(C)C)CC1 | c1cnccn1 | 296.39 | 80.4637 | 1.71722 | 4 | 1 |
COC(=O)c1cccc(NC[C@H]2C[C@]23CCOC3)c1N | 2,156,713,620 | CJMPOTICGJHWBL-BMIGLBTASA-N | 276.336 | 1.894 | 0 | 10 | CDAE | null | COC(=O)c1cccc(NC[C@H]2C[C@]23CCOC3)c1N | true | CCC(C)C1CCCC(CCC2CC23CCCC3)C1C | c1ccc(NCC2CC23CCOC3)cc1 | 276.336 | 76.6596 | 1.8939 | 5 | 2 |
C[C@](N)([C@H]1CCCS(=O)(=O)C1)[C@@H]1C[C@H]2CC[C@H]1C2 | 2,029,443,659 | OLIMRKRXZSBLAA-YHQUGGNUSA-N | 271.426 | 1.965 | 0 | 10 | CDAE | null | C[C@](N)([C@H]1CCCS(=O)(=O)C1)[C@@H]1C[C@H]2CC[C@H]1C2 | true | CC1(C)CCCC(C(C)(C)C2CC3CCC2C3)C1 | O=S1(=O)CCCC(CC2CC3CCC2C3)C1 | 271.426 | 72.9082 | 1.9648 | 3 | 1 |
COC(C)(C)C(=O)N(C)CCCN(C)Cc1ccncc1 | 571,469,329 | NRPYXCCUPBBNTP-UHFFFAOYSA-N | 293.411 | 1.787 | 0 | 10 | CDAE | null | COC(C)(C)C(=O)N(C)CCCN(C)Cc1ccncc1 | true | CCC(C)(C)C(C)C(C)CCCC(C)CC1CCCCC1 | c1ccncc1 | 293.411 | 83.913 | 1.7869 | 4 | 0 |
O[C@H](c1ccncc1Br)[C@]12CCO[C@H]1CNC2 | 2,253,383,216 | QHWAYWIZXRMMFF-TUAOUCFPSA-N | 299.168 | 1.256 | 0 | 10 | CDAE | null | O[C@H](c1ccncc1Br)[C@]12CCO[C@H]1CNC2 | true | CC1CCCCC1C(C)C12CCCC1CCC2 | c1cc(CC23CCOC2CNC3)ccn1 | 299.168 | 66.5565 | 1.256 | 4 | 2 |
CC1(C)CC(CC(=O)NCc2[nH]ccc(=O)c2O)C1 | 2,230,844,696 | YOIYCIDYCZOQCC-UHFFFAOYSA-N | 264.325 | 1.523 | 0 | 10 | CDAE | null | CC1(C)CC(CC(=O)NCc2[nH]ccc(=O)c2O)C1 | true | CC(CCC1CCCC(C)C1C)CC1CC(C)(C)C1 | O=C(CC1CCC1)NCc1cc(=O)cc[nH]1 | 264.325 | 71.6962 | 1.523 | 3 | 3 |
CO[C@@H]1CN[C@@H](C(=O)N[C@@H]2CCCC[C@@H]3C[C@H]32)C1 | 2,319,353,172 | LIOTUKPPUHEIMM-NZEXEKPDSA-N | 252.358 | 1.058 | 0 | 10 | CDAE | null | CO[C@@H]1CN[C@@H](C(=O)N[C@@H]2CCCC[C@@H]3C[C@H]32)C1 | true | CCC1CCC(C(C)CC2CCCCC3CC23)C1 | O=C(NC1CCCCC2CC21)C1CCCN1 | 252.358 | 69.2004 | 1.0582 | 3 | 2 |
CC[C@@H](C)C(=O)NC[C@@H]1CCN1C(=O)c1nc(C)c[nH]1 | 1,458,645,786 | JCAPFSASCJRLGL-KOLCDFICSA-N | 278.356 | 1.095 | 0 | 10 | CDAE | null | CC[C@@H](C)C(=O)NC[C@@H]1CCN1C(=O)c1nc(C)c[nH]1 | true | CCC(C)C(C)CCC1CCC1C(C)C1CCC(C)C1 | O=C(c1ncc[nH]1)N1CCC1 | 278.356 | 75.2309 | 1.09492 | 3 | 2 |
CN[C@H](c1c(F)ccc(F)c1F)[C@H](O)[C@H]1CCCO1 | 2,226,013,542 | KVHKPWKQDVDVIH-OASPWFOLSA-N | 275.27 | 1.904 | 0 | 10 | CDAE | null | CN[C@H](c1c(F)ccc(F)c1F)[C@H](O)[C@H]1CCCO1 | true | CCC(C(C)C1CCCC1)C1C(C)CCC(C)C1C | c1ccc(CCC2CCCO2)cc1 | 275.27 | 63.0975 | 1.9043 | 3 | 2 |
CC1(C)CC[C@@H](Oc2ncc(C(=O)O)cn2)CN1 | 2,064,872,208 | SQIQJKWZPYOPPL-SECBINFHSA-N | 251.286 | 1.084 | 0 | 10 | CDAE | null | CC1(C)CC[C@@H](Oc2ncc(C(=O)O)cn2)CN1 | true | CC(C)C1CCC(CC2CCC(C)(C)CC2)CC1 | c1cnc(OC2CCCNC2)nc1 | 251.286 | 64.723 | 1.0842 | 5 | 2 |
CN1CC[C@H](CN(C)c2cc(N)c(N)cc2F)C1 | 2,063,888,090 | MNRRLAPHXPVTBN-VIFPVBQESA-N | 252.337 | 1.378 | 0 | 10 | CDAE | null | CN1CC[C@H](CN(C)c2cc(N)c(N)cc2F)C1 | true | CC1CCC(CC(C)C2CC(C)C(C)CC2C)C1 | c1ccc(NCC2CCNC2)cc1 | 252.337 | 74.0988 | 1.378 | 4 | 2 |
CN(CCN1CCCCCC1)c1ncc(F)cc1CN | 2,170,054,630 | CCFVMSVKJSVTGJ-UHFFFAOYSA-N | 280.391 | 1.992 | 0 | 10 | CDAE | null | CN(CCN1CCCCCC1)c1ncc(F)cc1CN | true | CCC1CC(C)CCC1C(C)CCC1CCCCCC1 | c1ccc(NCCN2CCCCCC2)nc1 | 280.391 | 80.2644 | 1.9916 | 4 | 1 |
COCCNC[C@]1(C[C@@H]2C[C@@H]3C[C@H]3CO2)CCOC1 | 2,122,856,642 | MHVNIMQSGYEKNN-ZQDZILKHSA-N | 269.385 | 1.444 | 0 | 10 | CDAE | null | COCCNC[C@]1(C[C@@H]2C[C@@H]3C[C@H]3CO2)CCOC1 | true | CCCCCCC1(CC2CCC3CC3C2)CCCC1 | C1CC(CC2CC3CC3CO2)CO1 | 269.385 | 73.1857 | 1.4442 | 4 | 1 |
CN1CCC[C@H](CCN(C)[C@@H]2CCCN(C)C2)C1 | 2,033,945,953 | QCLNDTZFPAUIRM-HUUCEWRRSA-N | 253.434 | 1.744 | 0 | 10 | CDAE | null | CN1CCC[C@H](CCN(C)[C@@H]2CCCN(C)C2)C1 | true | CC1CCCC(CCC(C)C2CCCC(C)C2)C1 | C1CNCC(CCNC2CCCNC2)C1 | 253.434 | 77.987 | 1.7443 | 3 | 0 |
CC1(C)CCN([C@@H]2CCC[C@]2(C)CN)C[C@H]1CO | 2,258,765,039 | RWICPNCZJMEYTD-GZBFAFLISA-N | 254.418 | 1.844 | 0 | 10 | CDAE | null | CC1(C)CCN([C@@H]2CCC[C@]2(C)CN)C[C@H]1CO | true | CCC1CC(C2CCCC2(C)CC)CCC1(C)C | C1CCN(C2CCCC2)CC1 | 254.418 | 75.3472 | 1.8443 | 3 | 2 |
O=C(CC[C@H]1CCCO1)N1CCC[C@@H](C2(O)CC2)C1 | 2,130,430,175 | PDXKINPSHOHBTP-CHWSQXEVSA-N | 267.369 | 1.709 | 0 | 10 | CDAE | null | O=C(CC[C@H]1CCCO1)N1CCC[C@@H](C2(O)CC2)C1 | true | CC(CCC1CCCC1)C1CCCC(C2(C)CC2)C1 | O=C(CCC1CCCO1)N1CCCC(C2CC2)C1 | 267.369 | 71.6958 | 1.7091 | 3 | 1 |
CNCc1nnc([C@@H]2COC[C@@H]2C)n1C(C)(C)C | 2,040,179,073 | MNOSAIBPFVQCTD-VHSXEESVSA-N | 252.362 | 1.502 | 0 | 10 | CDAE | null | CNCc1nnc([C@@H]2COC[C@@H]2C)n1C(C)(C)C | true | CCCC1CCC(C2CCCC2C)C1C(C)(C)C | c1nnc(C2CCOC2)[nH]1 | 252.362 | 70.5057 | 1.5024 | 5 | 1 |
COC[C@@H](C)N(C)[C@@]1(CN)CCCc2ncccc21 | 2,087,262,227 | ZWBJLRMQYFEOGO-IUODEOHRSA-N | 263.385 | 1.539 | 0 | 10 | CDAE | null | COC[C@@H](C)N(C)[C@@]1(CN)CCCc2ncccc21 | true | CCCC(C)C(C)C1(CC)CCCC2CCCCC21 | c1cnc2c(c1)CCCC2 | 263.385 | 77.0084 | 1.5386 | 4 | 1 |
C[C@H]1CC(N2C[C@@H]3OCC[C@]3(C(=O)O)C2)C[C@H](C)S1 | 2,339,917,330 | FIUABOXFMXNAPG-WRZDFSGXSA-N | 285.409 | 1.835 | 0 | 10 | CDAE | null | C[C@H]1CC(N2C[C@@H]3OCC[C@]3(C(=O)O)C2)C[C@H](C)S1 | true | CC1CC(C)CC(C2CC3CCCC3(C(C)C)C2)C1 | C1CC2CN(C3CCSCC3)CC2O1 | 285.409 | 75.5358 | 1.8345 | 4 | 1 |
C[C@@H]1C[C@@H]1CCCCCN1C[C@H]2[C@@H](C1)[C@@H]2C(N)=O | 2,257,292,181 | NGNJIIBLKXDDFI-BJJPWKGXSA-N | 250.386 | 1.866 | 0 | 10 | CDAE | null | C[C@@H]1C[C@@H]1CCCCCN1C[C@@H]2[C@H](C1)[C@H]2C(N)=O | false | CC(C)C1C2CC(CCCCCC3CC3C)CC21 | C(CCC1CC1)CCN1CC2CC2C1 | 250.386 | 71.8434 | 1.8659 | 2 | 1 |
CC[C@@H](CCO)Sc1nc2nonc2nc1Cl | 2,251,348,086 | YPZCMXSJJFBZDV-YFKPBYRVSA-N | 274.733 | 1.919 | 0 | 10 | CDAE | null | CC[C@@H](CCO)Sc1nc2nonc2nc1Cl | true | CCCC(CC)CC1CC2CCCC2CC1C | c1cnc2nonc2n1 | 274.733 | 64.0428 | 1.9193 | 7 | 1 |
C[C@H](CO)CN[C@]1(C(=O)O)C[C@@H]2[C@H]3CC[C@H](C3)[C@@H]21 | 2,325,426,329 | RWEDTNNSTCIBQX-CUEABSMRSA-N | 253.342 | 1.094 | 0 | 10 | CDAE | null | C[C@H](CO)CN[C@]1(C(=O)O)C[C@@H]2[C@H]3CC[C@H](C3)[C@@H]21 | true | CCC(C)CCC1(C(C)C)CC2C3CCC(C3)C21 | C1CC2CC1C1CCC21 | 253.342 | 67.0473 | 1.0938 | 3 | 3 |
CO[C@@H]1CC(C(=O)[C@H](O)C2(C)CC(C)C2)C[C@H]1OC | 2,130,757,514 | SMHLFWGGSSQFQN-ULJDRPNKSA-N | 270.369 | 1.793 | 0 | 10 | CDAE | null | CO[C@@H]1CC(C(=O)[C@H](O)C2(C)CC(C)C2)C[C@H]1OC | true | CCC1CC(C(C)C(C)C2(C)CC(C)C2)CC1CC | O=C(CC1CCC1)C1CCCC1 | 270.369 | 71.8368 | 1.7926 | 4 | 1 |
COCC1(COC)C[C@H](O)[C@@H](c2cc(OC)ns2)C1 | 2,134,248,958 | OAGSEBVEDMYTHM-UWVGGRQHSA-N | 287.381 | 1.669 | 0 | 10 | CDAE | null | COCC1(COC)C[C@H](c2cc(OC)ns2)[C@@H](O)C1 | false | CCCC1(CCC)CC(C)C(C2CCC(CC)C2)C1 | c1cc(C2CCCC2)sn1 | 287.381 | 72.8328 | 1.6692 | 6 | 1 |
COC[C@@H]1CC[C@H]1N(C)C[C@@H]1CC[C@H](C(=O)OC)C1 | 2,333,364,727 | QPAKDGULNOELHV-ZOBORPQBSA-N | 269.385 | 1.933 | 0 | 10 | CDAE | null | COC[C@@H]1CC[C@H]1N(C)C[C@@H]1CC[C@H](C(=O)OC)C1 | true | CCCC1CCC1C(C)CC1CCC(C(C)CC)C1 | C1CCC(CNC2CCC2)C1 | 269.385 | 73.865 | 1.9325 | 4 | 0 |
O[C@H]1CCOC[C@H]1n1c(S)nc2ccccc21 | 710,889,477 | KTGRMGMVUFKPGQ-MNOVXSKESA-N | 250.323 | 1.647 | 0 | 10 | CDAE | null | O[C@H]1CCOC[C@H]1n1c(S)nc2ccccc21 | true | CC1CCCCC1C1C(C)CC2CCCCC21 | c1ccc2c(c1)ncn2C1CCCOC1 | 250.323 | 67.4648 | 1.6473 | 5 | 2 |
CCOC(=O)[C@](C)(CC)C(=O)C1(S(C)(=O)=O)CCC1 | 2,110,404,328 | JTSKKLYTFBJNGS-GFCCVEGCSA-N | 290.381 | 1.502 | 0 | 10 | CDAE | null | CCOC(=O)[C@](C)(CC)C(=O)C1(S(C)(=O)=O)CCC1 | true | CCCC(C)C(C)(CC)C(C)C1(C(C)(C)C)CCC1 | C1CCC1 | 290.381 | 71.4638 | 1.5022 | 5 | 0 |
NCC12CC(CN=c3cccc(OC(F)F)[nH]3)(CO1)C2 | 2,284,458,366 | VDYBQDDAVMTKHQ-UHFFFAOYSA-N | 285.294 | 1.025 | 0 | 10 | CDAE | null | NCC12CC(CN=c3cccc(OC(F)F)[nH]3)(CO1)C2 | true | CCC12CCC(CCC3CCCC(CC(C)C)C3)(C1)C2 | c1ccc(=NCC23COC(C2)C3)[nH]c1 | 285.294 | 67.2591 | 1.0247 | 4 | 2 |
CCCNC[C@@H](COCC)[C@H]1CCS(=O)(=O)C1 | 129,619,117 | AOJJVFRSGPXLME-RYUDHWBXSA-N | 263.403 | 1.073 | 0 | 10 | CDAE | null | CCCNC[C@@H](COCC)[C@H]1CCS(=O)(=O)C1 | true | CCCCCC(CCCC)C1CCC(C)(C)C1 | O=S1(=O)CCCC1 | 263.403 | 69.9045 | 1.0734 | 4 | 1 |
Nc1cc(S(=O)(=O)NC[C@]23CCC[C@@H]2C3)ccn1 | 693,570,171 | HBGHYVBOKAQHMS-BXKDBHETSA-N | 267.354 | 1.132 | 0 | 10 | CDAE | null | Nc1cc(S(=O)(=O)NC[C@]23CCC[C@@H]2C3)ccn1 | true | CC1CCCC(C(C)(C)CCC23CCCC2C3)C1 | O=S(=O)(NCC12CCCC1C2)c1ccncc1 | 267.354 | 68.2289 | 1.1323 | 4 | 2 |
CC[C@@H](CCO)N[C@H](C)c1ccc2[nH]c(=O)[nH]c2c1 | 91,345,601 | PNESHGAGQKCRLF-KOLCDFICSA-N | 263.341 | 1.668 | 0 | 10 | CDAE | null | CC[C@@H](CCO)N[C@H](C)c1ccc2[nH]c(=O)[nH]c2c1 | true | CCCC(CC)CC(C)C1CCC2CC(C)CC2C1 | O=c1[nH]c2ccccc2[nH]1 | 263.341 | 76.2519 | 1.6678 | 3 | 4 |
C[C@@H]1CC[C@](O)([C@H](N)CC2[C@@H]3COC[C@@H]23)C[C@H]1C | 2,068,618,478 | RBQUHVYWOPNHML-TXDCLXLTSA-N | 253.386 | 1.783 | 0 | 10 | CDAE | null | C[C@@H]1CC[C@](O)([C@H](N)CC2[C@@H]3COC[C@@H]23)C[C@H]1C | true | CC1CCC(C)(C(C)CC2C3CCCC32)CC1C | C1CCC(CCC2C3COCC23)CC1 | 253.386 | 71.0102 | 1.7834 | 3 | 2 |
CC(C)C[C@H](NC(=O)N[C@H](C)COC(F)F)C(=O)O | 2,130,913,949 | YJRDWGVMSWTPOV-SFYZADRCSA-N | 282.287 | 1.413 | 0 | 10 | CDAE | null | CC(C)C[C@H](NC(=O)N[C@H](C)COC(F)F)C(=O)O | true | CC(C)CCC(C)CC(C)CC(CC(C)C)C(C)C | 282.287 | 63.9642 | 1.4126 | 3 | 3 | |
CC1(C)OCCO[C@H]1CN1CC2CCC1(C(=O)O)CC2 | 2,186,967,759 | MHOZBCNPIMKTON-AVERBVTBSA-N | 283.368 | 1.51 | 0 | 10 | CDAE | null | CC1(C)OCCO[C@H]1CN1CC2CCC1(C(=O)O)CC2 | true | CC(C)C12CCC(CC1)CC2CC1CCCCC1(C)C | C1COC(CN2CC3CCC2CC3)CO1 | 283.368 | 73.6688 | 1.5096 | 4 | 1 |
COC1CC(C(=O)N2CC3CC2(CCC(=O)O)C3)C1 | 2,121,782,778 | PYIJEXBPLAQYPO-UHFFFAOYSA-N | 267.325 | 1.267 | 0 | 10 | CDAE | null | COC1CC(C(=O)N2CC3CC2(CCC(=O)O)C3)C1 | true | CCC1CC(C(C)C2CC3CC2(CCC(C)C)C3)C1 | O=C(C1CCC1)N1CC2CC1C2 | 267.325 | 67.5588 | 1.2672 | 3 | 1 |
Cc1cccc(CC(=O)N2C[C@@H](CO)C3(CC3)C2)c1 | 2,087,798,450 | SLDSDDGIXZDFRK-AWEZNQCLSA-N | 259.349 | 1.768 | 0 | 10 | CDAE | null | Cc1cccc(CC(=O)N2C[C@@H](CO)C3(CC3)C2)c1 | true | CCC1CC(C(C)CC2CCCC(C)C2)CC12CC2 | O=C(Cc1ccccc1)N1CCC2(CC2)C1 | 259.349 | 73.7058 | 1.76842 | 2 | 1 |
CNCCC[C@@](C)(C(=O)O)N1CC2CC1(CF)C2 | 2,321,818,001 | HQAKZQJJHRESQP-YDGIUTOCSA-N | 258.337 | 1.263 | 0 | 10 | CDAE | null | CNCCC[C@@](C)(C(=O)O)N1CC2CC1(CF)C2 | true | CCCCCC(C)(C(C)C)C1CC2CC1(CC)C2 | C1NC2CC1C2 | 258.337 | 67.3375 | 1.2632 | 3 | 2 |
CS[C@H](C)[C@@H](NC(=O)N1CCOCC[C@H]1C)C(=O)O | 2,142,068,167 | KPAFZFIDQBKDBL-OPRDCNLKSA-N | 290.385 | 1.012 | 0 | 10 | CDAE | null | CS[C@H](C)[C@@H](NC(=O)N1CCOCC[C@H]1C)C(=O)O | true | CCC(C)C(CC(C)C1CCCCCC1C)C(C)C | C1CNCCOC1 | 290.385 | 74.5365 | 1.0115 | 4 | 2 |
C[C@@H]1COCC[C@@]1(CN)N(C)C[C@H]1CCCOCC1 | 2,141,887,688 | CUIAECWLDFCMIK-ILXRZTDVSA-N | 270.417 | 1.489 | 0 | 10 | CDAE | null | C[C@@H]1COCC[C@@]1(CN)N(C)C[C@H]1CCCOCC1 | true | CCC1(C(C)CC2CCCCCC2)CCCCC1C | C1COCCC(CNC2CCOCC2)C1 | 270.417 | 77.1754 | 1.4888 | 4 | 1 |
CC1(C)C[C@@H](CN)N(C(=O)[C@@H]2C(F)(F)C23CC3)C1 | 2,034,491,557 | SIICNQLINLVQQF-IUCAKERBSA-N | 258.312 | 1.618 | 0 | 10 | CDAE | null | CC1(C)C[C@@H](CN)N(C(=O)[C@@H]2C(F)(F)C23CC3)C1 | true | CCC1CC(C)(C)CC1C(C)C1C(C)(C)C12CC2 | O=C(C1CC12CC2)N1CCCC1 | 258.312 | 63.0574 | 1.6175 | 2 | 1 |
CCCNS(=O)(=O)N(C)C1[C@H]2CCC[C@H]1CC2 | 2,008,836,333 | KYYWSPMOFWRWNB-QWRGUYRKSA-N | 260.403 | 1.741 | 0 | 10 | CDAE | null | CCCNS(=O)(=O)N(C)C1[C@H]2CCC[C@H]1CC2 | true | CCCCC(C)(C)C(C)C1C2CCCC1CC2 | C1CC2CCC(C1)C2 | 260.403 | 68.8295 | 1.7413 | 2 | 1 |
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