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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
NN[C@H](c1nnn2ccccc12)[C@@H]1[C@H]2CCCC[C@H]21 | 2,273,616,261 | ZFSBKNLRXXXHLS-SVBLFDIKSA-N | 257.341 | 1.67 | 0 | 10 | CDAE | null | NN[C@H](c1nnn2ccccc12)[C@H]1[C@@H]2CCCC[C@@H]21 | false | CCC(C1CCC2CCCCC21)C1C2CCCCC21 | c1ccn2nnc(CC3C4CCCCC43)c2c1 | 257.341 | 71.9891 | 1.6699 | 5 | 2 |
C[C@H]1CN(C[C@@H]2OC[C@@H]3CCC[C@@H]32)CC[C@@H]1CO | 2,312,290,561 | PIYLUQACRNVQGI-AICCOOGYSA-N | 253.386 | 1.752 | 0 | 10 | CDAE | null | C[C@H]1CN(C[C@@H]2OC[C@@H]3CCC[C@@H]32)CC[C@@H]1CO | true | CCC1CCC(CC2CCC3CCCC32)CC1C | C1CCN(CC2OCC3CCCC32)CC1 | 253.386 | 71.3678 | 1.7518 | 3 | 1 |
CN(C)C(C)(C)c1noc([C@@H]2C[C@@H](N)CC(C)(C)O2)n1 | 2,194,359,854 | DDJOGAZFMMNFHN-ZJUUUORDSA-N | 282.388 | 1.824 | 0 | 10 | CDAE | null | CN(C)C(C)(C)c1noc([C@@H]2C[C@@H](N)CC(C)(C)O2)n1 | true | CC1CC(C2CCC(C(C)(C)C(C)C)C2)CC(C)(C)C1 | c1noc(C2CCCCO2)n1 | 282.388 | 76.1254 | 1.8237 | 6 | 1 |
CC[C@]12CO[C@](CN(C)C[C@H]3CCOCCN3)(C1)C2 | 2,269,762,091 | PLPWJMLFZMGOFH-KFWWJZLASA-N | 268.401 | 1.256 | 0 | 10 | CDAE | null | CC[C@]12CO[C@](CN(C)C[C@H]3CCOCCN3)(C1)C2 | true | CCC12CCC(CC(C)CC3CCCCCC3)(C1)C2 | C1COCCC(CNCC23CC(CO2)C3)N1 | 268.401 | 75.3647 | 1.2559 | 4 | 1 |
NC[C@]1(N2CCC[C@H](C3CC3)C2)CCN2CCC[C@@H]21 | 2,115,051,008 | LPWZLZMUYADCBS-ARFHVFGLSA-N | 263.429 | 1.674 | 0 | 10 | CDAE | null | NC[C@]1(N2CCC[C@H](C3CC3)C2)CCN2CCC[C@@H]21 | true | CCC1(C2CCCC(C3CC3)C2)CCC2CCCC21 | C1CC2C(N3CCCC(C4CC4)C3)CCN2C1 | 263.429 | 78.0184 | 1.674 | 3 | 1 |
CC(C)n1cnnc1[C@@](C)(OCCN)C1CSC1 | 2,262,339,231 | PNQFOGNPZJQVFE-LBPRGKRZSA-N | 270.402 | 1.413 | 0 | 10 | CDAE | null | CC(C)n1cnnc1[C@@](C)(OCCN)C1CSC1 | true | CCCCC(C)(C1CCC1)C1CCCC1C(C)C | c1nnc(CC2CSC2)[nH]1 | 270.402 | 73.5804 | 1.4125 | 6 | 1 |
CN(Cc1coc2ccccc12)C[C@H]1COC[C@@H]1N | 2,232,341,223 | BHAMTTGMAQBPDI-JSGCOSHPSA-N | 260.337 | 1.838 | 0 | 10 | CDAE | null | CN(Cc1coc2ccccc12)C[C@H]1COC[C@@H]1N | true | CC(CC1CCCC1C)CC1CCC2CCCCC21 | c1ccc2c(CNCC3CCOC3)coc2c1 | 260.337 | 74.8324 | 1.8383 | 4 | 1 |
CN(CCO[C@H]1CC1(F)F)[C@@H](CC(N)=O)c1ccccc1 | 660,454,242 | ZEUSOHGBFHCWIS-STQMWFEESA-N | 298.333 | 1.959 | 0 | 10 | CDAE | null | CN(CCO[C@H]1CC1(F)F)[C@@H](CC(N)=O)c1ccccc1 | true | CC(C)CC(C(C)CCCC1CC1(C)C)C1CCCCC1 | c1ccc(CNCCOC2CC2)cc1 | 298.333 | 74.9284 | 1.9591 | 3 | 1 |
CSC1CC(NC(=O)c2ccc(CCN)cc2)C1 | 707,162,656 | HSSJOLMRYINZFU-UHFFFAOYSA-N | 264.394 | 1.812 | 0 | 10 | CDAE | null | CSC1CC(NC(=O)c2ccc(CCN)cc2)C1 | true | CCCC1CCC(C(C)CC2CC(CC)C2)CC1 | O=C(NC1CCC1)c1ccccc1 | 264.394 | 76.9916 | 1.8116 | 3 | 2 |
O[C@H]1CC[C@@H](Nc2cc(N3CCCC3)ncn2)CC1 | 882,743,036 | ZHWQGWZIMJHCKP-TXEJJXNPSA-N | 262.357 | 1.792 | 0 | 10 | CDAE | null | O[C@H]1CC[C@@H](Nc2cc(N3CCCC3)ncn2)CC1 | true | CC1CCC(CC2CCCC(C3CCCC3)C2)CC1 | c1nc(NC2CCCCC2)cc(N2CCCC2)n1 | 262.357 | 75.3645 | 1.7922 | 5 | 2 |
N[C@@]1([C@H](O)c2nccn2C(F)F)C[C@@H]2OCCC[C@@H]21 | 2,334,712,405 | MNWCUWQLMLKDRX-UOKLYIGXSA-N | 273.283 | 1.208 | 0 | 10 | CDAE | null | N[C@@]1([C@H](O)c2nccn2C(F)F)C[C@@H]2OCCC[C@@H]21 | true | CC(C)C1CCCC1C(C)C1(C)CC2CCCCC21 | c1c[nH]c(CC2CC3OCCCC23)n1 | 273.283 | 62.4392 | 1.208 | 5 | 2 |
CNCc1cnc(C)nc1N(C)C[C@H]1C[C@]12CC2(F)F | 2,172,110,625 | JMVOQNFUTGIQAZ-YPMHNXCESA-N | 282.338 | 1.986 | 0 | 10 | CDAE | null | CNCc1cnc(C)nc1N(C)C[C@H]1C[C@]12CC2(F)F | true | CCCC1CCC(C)CC1C(C)CC1CC12CC2(C)C | c1cc(NCC2CC23CC3)ncn1 | 282.338 | 72.9067 | 1.98592 | 4 | 1 |
CC[C@H](C)C[C@@]1(CC)N=C(NCCOC)NC1=O | 213,485,569 | XQKGDNYEGPQDBJ-GXFFZTMASA-N | 255.362 | 1.293 | 0 | 10 | CDAE | null | CC[C@H](C)C[C@@]1(CC)N=C(NCCOC)NC1=O | true | CCCCCC1CC(C)C(CC)(CC(C)CC)C1 | O=C1CN=CN1 | 255.362 | 72.5504 | 1.2932 | 4 | 2 |
O=S1(=O)CCc2cccc([C@@H](O)[C@H]3CCCNC3)c21 | 2,137,550,462 | GJMKAFOSHRMCMU-AAEUAGOBSA-N | 281.377 | 1.049 | 0 | 10 | CDAE | null | O=S1(=O)CCc2cccc([C@@H](O)[C@H]3CCCNC3)c21 | true | CC(C1CCCCC1)C1CCCC2CCC(C)(C)C21 | O=S1(=O)CCc2cccc(CC3CCCNC3)c21 | 281.377 | 72.7523 | 1.0494 | 4 | 2 |
Cc1cc([N+](=O)[O-])c(C(=O)O)cc1SCCO | 383,138,811 | ABRQCJDRRBXWDI-UHFFFAOYSA-N | 257.267 | 1.686 | 0 | 10 | CDAE | null | Cc1cc([N+](=O)[O-])c(C(=O)O)cc1SCCO | true | CCCCC1CC(C(C)C)C(C(C)C)CC1C | c1ccccc1 | 257.267 | 62.6025 | 1.68582 | 5 | 2 |
CC(C)[C@H](CO)N(Cc1ccccc1)C(=O)/C=C/CN | 1,881,847,498 | MVBSMFBVQSBATG-PPYMECGQSA-N | 276.38 | 1.547 | 0 | 10 | CDAE | null | CC(C)[C@H](CO)N(Cc1ccccc1)C(=O)/C=C/CN | true | CCCCC(C)C(CC1CCCCC1)C(CC)C(C)C | c1ccccc1 | 276.38 | 80.8982 | 1.547 | 3 | 2 |
CO[C@H](CN)C(=O)N[C@H]1CCCCCCC1(F)F | 2,035,249,595 | WHFGYTBPXYESCW-ZJUUUORDSA-N | 264.316 | 1.434 | 0 | 10 | CDAE | null | CO[C@H](CN)C(=O)N[C@H]1CCCCCCC1(F)F | true | CCC(CC)C(C)CC1CCCCCCC1(C)C | C1CCCCCCC1 | 264.316 | 64.4311 | 1.4344 | 3 | 2 |
O=C(Nc1nccc(Br)n1)C(F)F | 2,242,034,842 | MKKDWTUAJCYZFL-UHFFFAOYSA-N | 252.018 | 1.443 | 0 | 10 | CDAE | null | O=C(Nc1nccc(Br)n1)C(F)F | true | CC1CCCC(CC(C)C(C)C)C1 | c1cncnc1 | 252.018 | 44.3657 | 1.4427 | 3 | 1 |
Cc1ccc(NN)c(C(=O)N2CCC[C@@H](C)[C@@H]2CO)c1 | 688,636,222 | PDBJJILJJDGIHI-RISCZKNCSA-N | 277.368 | 1.514 | 0 | 10 | CDAE | null | Cc1ccc(NN)c(C(=O)N2CCC[C@@H](C)[C@@H]2CO)c1 | true | CCC1CCC(C)CC1C(C)C1CCCC(C)C1CC | O=C(c1ccccc1)N1CCCCC1 | 277.368 | 79.2974 | 1.51362 | 4 | 3 |
CCCOc1ccnc(N2C[C@H](N)CCC2(C)C)n1 | 2,099,877,631 | QAQWRGBQJSPNFN-LLVKDONJSA-N | 264.373 | 1.972 | 0 | 10 | CDAE | null | CCCOc1ccnc(N2C[C@H](N)CCC2(C)C)n1 | true | CCCCC1CCCC(C2CC(C)CCC2(C)C)C1 | c1cnc(N2CCCCC2)nc1 | 264.373 | 76.4524 | 1.9715 | 5 | 1 |
CC1(C)NCC[C@H]1CC(=O)NC[C@H]1C[C@@H]2C[C@@H]2CO1 | 2,331,058,959 | WHQPGSUICWBBNS-QNWHQSFQSA-N | 266.385 | 1.306 | 0 | 10 | CDAE | null | CC1(C)NCC[C@H]1CC(=O)NC[C@H]1C[C@@H]2C[C@@H]2CO1 | true | CC(CCC1CCC2CC2C1)CC1CCCC1(C)C | O=C(CC1CCNC1)NCC1CC2CC2CO1 | 266.385 | 73.7694 | 1.3058 | 3 | 2 |
NN[C@@H](c1nc2ncccc2s1)c1ccncc1F | 2,131,131,017 | SIHJGBXFMCPEKR-SNVBAGLBSA-N | 275.312 | 1.778 | 0 | 10 | CDAE | null | NN[C@@H](c1nc2ncccc2s1)c1ccncc1F | true | CCC(C1CC2CCCCC2C1)C1CCCCC1C | c1cnc2nc(Cc3ccncc3)sc2c1 | 275.312 | 70.7761 | 1.7781 | 6 | 2 |
CCc1cnnc(C(=O)c2nccn2CCOC)c1 | 2,272,950,442 | QCPHXEVZRMAUMJ-UHFFFAOYSA-N | 260.297 | 1.113 | 0 | 10 | CDAE | null | CCc1cnnc(C(=O)c2nccn2CCOC)c1 | true | CCCCC1CCCC1C(C)C1CCCC(CC)C1 | O=C(c1cccnn1)c1ncc[nH]1 | 260.297 | 68.9455 | 1.1129 | 6 | 0 |
CN(C[C@H]1C[C@H]2[C@@H](C1)C2(F)F)C[C@H]1OCC[C@@H]1CO | 2,344,053,546 | UWCVEVMMFGUPBD-NJMOYASZSA-N | 275.339 | 1.607 | 0 | 10 | CDAE | null | CN(C[C@@H]1C[C@@H]2[C@H](C1)C2(F)F)C[C@H]1OCC[C@@H]1CO | false | CCC1CCCC1CC(C)CC1CC2C(C1)C2(C)C | C1COC(CNCC2CC3CC3C2)C1 | 275.339 | 67.0808 | 1.6069 | 3 | 1 |
CN(CCNC(=O)[C@]12C[C@H](CCN1)C2)Cc1ccccc1 | 1,889,294,368 | QDCAAHHFGPHHRD-WOVMCDHWSA-N | 287.407 | 1.377 | 0 | 10 | CDAE | null | CN(CCNC(=O)[C@]12C[C@H](CCN1)C2)Cc1ccccc1 | true | CC(CCCC(C)C12CCCC(C1)C2)CC1CCCCC1 | O=C(NCCNCc1ccccc1)C12CC(CCN1)C2 | 287.407 | 83.8604 | 1.3767 | 3 | 2 |
Cc1sc(CN)nc1C(=O)NC[C@H]1C[C@]1(C)C(F)F | 2,120,898,398 | GLXXRQMPVNWSRS-KRTXAFLBSA-N | 289.351 | 1.931 | 0 | 10 | CDAE | null | Cc1sc(CN)nc1C(=O)NC[C@H]1C[C@]1(C)C(F)F | true | CCC1CC(C)C(C(C)CCC2CC2(C)C(C)C)C1 | O=C(NCC1CC1)c1cscn1 | 289.351 | 69.2936 | 1.93132 | 4 | 2 |
Cc1nn(C)cc1[C@@H]1CCCN1C[C@@H](O)C(F)(F)F | 680,866,940 | ZKTIAVZBACWPBG-WDEREUQCSA-N | 277.29 | 1.789 | 0 | 10 | CDAE | null | Cc1nn(C)cc1[C@@H]1CCCN1C[C@@H](O)C(F)(F)F | true | CC1CC(C)C(C2CCCC2CC(C)C(C)(C)C)C1 | c1n[nH]cc1C1CCCN1 | 277.29 | 63.5548 | 1.78862 | 4 | 1 |
CCN1[C@@H](C)CN(Cc2ccc(CO)[nH]2)C[C@H]1C | 2,086,950,177 | BTRUZRSTHRHADK-TXEJJXNPSA-N | 251.374 | 1.422 | 0 | 10 | CDAE | null | CCN1[C@H](C)CN(Cc2ccc(CO)[nH]2)C[C@@H]1C | false | CCC1CCC(CC2CC(C)C(CC)C(C)C2)C1 | c1c[nH]c(CN2CCNCC2)c1 | 251.374 | 73.2965 | 1.4215 | 3 | 2 |
COc1ccncc1C(=O)Nc1cccc(C(N)=S)c1 | 1,927,210,125 | OUUVMEKYWVDNDE-UHFFFAOYSA-N | 287.344 | 1.977 | 0 | 10 | CDAE | null | COc1ccncc1C(=O)Nc1cccc(C(N)=S)c1 | true | CCC1CCCCC1C(C)CC1CCCC(C(C)C)C1 | O=C(Nc1ccccc1)c1cccnc1 | 287.344 | 81.0716 | 1.9767 | 4 | 2 |
NCc1ccc(CN2CC(=O)Nc3ccccc32)nc1 | 2,182,316,544 | MFYDMRBAPAPXBF-UHFFFAOYSA-N | 268.32 | 1.499 | 0 | 10 | CDAE | null | NCc1ccc(CN2CC(=O)Nc3ccccc32)nc1 | true | CCC1CCC(CC2CC(C)CC3CCCCC32)CC1 | O=C1CN(Cc2ccccn2)c2ccccc2N1 | 268.32 | 78.2501 | 1.499 | 4 | 2 |
CC(C)(C)[C@@H]1CCN(C[C@@]2(C)CNCCOC2)C1 | 2,079,168,233 | KSWYVGNYJSYUDM-UKRRQHHQSA-N | 254.418 | 1.981 | 0 | 10 | CDAE | null | CC(C)(C)[C@@H]1CCN(C[C@@]2(C)CNCCOC2)C1 | true | CC1(CC2CCC(C(C)(C)C)C2)CCCCCC1 | C1CCN(CC2CNCCOC2)C1 | 254.418 | 75.7977 | 1.9805 | 3 | 1 |
CN([C@@H]1[C@H](CN)CCC12CCC2)[C@]1(C(=O)O)CCOC1 | 2,197,570,352 | AENPFQRGWIICDN-YWPYICTPSA-N | 282.384 | 1.07 | 0 | 10 | CDAE | null | CN([C@@H]1[C@H](CN)CCC12CCC2)[C@]1(C(=O)O)CCOC1 | true | CCC1CCC2(CCC2)C1C(C)C1(C(C)C)CCCC1 | C1CC(NC2CCOC2)C2(C1)CCC2 | 282.384 | 75.4162 | 1.0695 | 4 | 2 |
C[C@@H]1O[C@]2(CNCC3([C@@H]4CCCO4)CC3)C[C@@]1(N)C2 | 2,265,939,868 | MUDCXYKNRGKOQZ-JURCDPSOSA-N | 266.385 | 1.184 | 0 | 10 | CDAE | null | C[C@@H]1O[C@]2(CNCC3([C@@H]4CCCO4)CC3)C[C@@]1(N)C2 | true | CC1CC2(CCCC3(C4CCCC4)CC3)CC1(C)C2 | C1COC(C2(CNCC34CC(CO3)C4)CC2)C1 | 266.385 | 72.9411 | 1.184 | 4 | 2 |
CC[C@@H]1CN([C@]2(C(=O)O)[C@H]3C[C@H]3[C@H]3C[C@H]32)[C@@H](C)CO1 | 2,351,110,082 | RPEJJYLELWCROR-MALSSOLSSA-N | 265.353 | 1.595 | 0 | 10 | CDAE | null | CC[C@@H]1CN([C@@]2(C(=O)O)[C@@H]3C[C@@H]3[C@@H]3C[C@@H]32)[C@@H](C)CO1 | false | CCC1CCC(C)C(C2(C(C)C)C3CC3C3CC32)C1 | C1CN(C2C3CC3C3CC32)CCO1 | 265.353 | 69.7598 | 1.5949 | 3 | 1 |
N[C@@H]1CCC[C@](O)(C(=O)c2ccn(CC(F)(F)F)n2)C1 | 2,296,169,710 | CSDGUYRIIOFHJD-LDYMZIIASA-N | 291.273 | 1.261 | 0 | 10 | CDAE | null | N[C@@H]1CCC[C@](O)(C(=O)c2ccn(CC(F)(F)F)n2)C1 | true | CC1CCCC(C)(C(C)C2CCC(CC(C)(C)C)C2)C1 | O=C(c1cc[nH]n1)C1CCCCC1 | 291.273 | 64.0057 | 1.2605 | 5 | 2 |
CN[C@@H](c1cnn(C2CC2)c1)[C@@](C)(O)c1cncn1C | 2,155,794,385 | IFPIMOASNPLWMX-KBPBESRZSA-N | 275.356 | 1.12 | 0 | 10 | CDAE | null | CN[C@@H](c1cnn(C2CC2)c1)[C@@](C)(O)c1cncn1C | true | CCC(C1CCC(C2CC2)C1)C(C)(C)C1CCCC1C | c1ncc(CCc2cnn(C3CC3)c2)[nH]1 | 275.356 | 75.0775 | 1.1197 | 6 | 2 |
O=C(O)[C@H]1Cc2ccccc2N1[C@@H]1CNCC2(CC2)C1 | 2,197,577,924 | KZYJAAQYIRXYJW-GXTWGEPZSA-N | 272.348 | 1.644 | 0 | 10 | CDAE | null | O=C(O)[C@H]1Cc2ccccc2N1[C@@H]1CNCC2(CC2)C1 | true | CC(C)C1CC2CCCCC2C1C1CCCC2(CC2)C1 | c1ccc2c(c1)CCN2C1CNCC2(CC2)C1 | 272.348 | 76.9905 | 1.6444 | 3 | 2 |
CC[C@]1(C)C[C@](CN)(N2CCN3CCC2CC3)CO1 | 2,132,912,835 | QCEFCBSAOGZCEH-HUUCEWRRSA-N | 267.417 | 1.053 | 0 | 10 | CDAE | null | CC[C@]1(C)C[C@](CN)(N2CCN3CCC2CC3)CO1 | true | CCC1(C)CCC(CC)(C2CCC3CCC2CC3)C1 | C1CC(N2CCN3CCC2CC3)CO1 | 267.417 | 77.2184 | 1.0529 | 4 | 1 |
CC(=O)CC(=O)N[C@H]1CCOc2ccc(C)cc2C1=O | 169,806,458 | DXCPTNGMFPGLHE-LBPRGKRZSA-N | 275.304 | 1.424 | 0 | 10 | CDAE | null | CC(=O)CC(=O)N[C@H]1CCOc2ccc(C)cc2C1=O | true | CC(C)CC(C)CC1CCCC2CCC(C)CC2C1C | O=C1CCCOc2ccccc21 | 275.304 | 72.8502 | 1.42412 | 4 | 1 |
C[C@@H](CCN)NC[C@@H]1C=CCN1C(=O)OC(C)(C)C | 1,881,459,347 | HMKLVILHLQKDRQ-RYUDHWBXSA-N | 269.389 | 1.489 | 0 | 10 | CDAE | null | C[C@@H](CCN)NC[C@@H]1C=CCN1C(=O)OC(C)(C)C | true | CCCC(C)CCC1CCCC1C(C)CC(C)(C)C | C1=CCNC1 | 269.389 | 77.0041 | 1.4888 | 4 | 2 |
CN(C)c1ncc(CNC[C@@H](O)COC(C)(C)C)s1 | 2,093,123,765 | SMGXSHFUQMBYBT-SNVBAGLBSA-N | 287.429 | 1.475 | 0 | 10 | CDAE | null | CN(C)c1ncc(CNC[C@@H](O)COC(C)(C)C)s1 | true | CC(CCCC1CCC(C(C)C)C1)CCC(C)(C)C | c1cscn1 | 287.429 | 79.8595 | 1.4747 | 6 | 2 |
CN1CCC[C@@]1(C)C(=O)NC[C@H]1CCNC12CCC2 | 2,120,818,516 | ARXPKYVEZKWJFG-OCCSQVGLSA-N | 265.401 | 1.119 | 0 | 10 | CDAE | null | CN1CCC[C@@]1(C)C(=O)NC[C@H]1CCNC12CCC2 | true | CC1CCCC1(C)C(C)CCC1CCCC12CCC2 | O=C(NCC1CCNC12CCC2)C1CCCN1 | 265.401 | 75.9704 | 1.1191 | 3 | 2 |
C[C@@H]1[C@@H](N(C)CC(=O)N2CCCC2=O)CCC[C@H]1C | 2,136,436,175 | FDGOKKFDGGWPRN-AGIUHOORSA-N | 266.385 | 1.892 | 0 | 10 | CDAE | null | C[C@H]1[C@H](C)CCC[C@@H]1N(C)CC(=O)N1CCCC1=O | false | CC1CCCC(C(C)CC(C)C2CCCC2C)C1C | O=C1CCCN1C(=O)CNC1CCCCC1 | 266.385 | 74.551 | 1.8919 | 3 | 0 |
CC(C)CN[C@H](CNC(=O)OC(C)(C)C)C(=O)O | 1,880,474,847 | QQCNJTIRTHJRRZ-SECBINFHSA-N | 260.334 | 1.21 | 0 | 10 | CDAE | null | CC(C)CN[C@H](CNC(=O)OC(C)(C)C)C(=O)O | true | CC(C)CCC(CCC(C)CC(C)(C)C)C(C)C | 260.334 | 68.5012 | 1.2099 | 4 | 3 | |
Cc1cc([C@H](O)[C@H](N)C[C@H]2[C@@H]3CCOC[C@@H]32)sn1 | 2,310,319,817 | JDPNPHXPPKGONL-HKLXJQGRSA-N | 268.382 | 1.485 | 0 | 10 | CDAE | null | Cc1cc([C@H](O)[C@H](N)C[C@H]2[C@@H]3CCOC[C@@H]32)sn1 | true | CC1CCC(C(C)C(C)CC2C3CCCCC32)C1 | c1cc(CCCC2C3CCOCC23)sn1 | 268.382 | 70.3092 | 1.48482 | 5 | 2 |
NN=c1[nH]nc(COC[C@@H]2C[C@@H]3CCCC[C@H]3O2)s1 | 380,853,678 | CLTWMGSVUPVFHT-LPEHRKFASA-N | 284.385 | 1.11 | 0 | 10 | CDAE | null | NN=c1[nH]nc(COC[C@@H]2C[C@@H]3CCCC[C@H]3O2)s1 | true | CCC1CCC(CCCC2CC3CCCCC3C2)C1 | N=c1[nH]nc(COCC2CC3CCCCC3O2)s1 | 284.385 | 71.1071 | 1.1099 | 6 | 2 |
N[C@]12CCC[C@]1(F)CN(C(=O)C13CCC(CC1)O3)C2 | 1,893,717,790 | OZTQSNRTPGQUNN-FFKWVLBGSA-N | 268.332 | 1.13 | 0 | 10 | CDAE | null | N[C@]12CCC[C@]1(F)CN(C(=O)C13CCC(CC1)O3)C2 | true | CC(C1CC2(C)CCCC2(C)C1)C12CCC(CC1)C2 | O=C(N1CC2CCCC2C1)C12CCC(CC1)O2 | 268.332 | 67.2604 | 1.1299 | 3 | 1 |
CS[C@H]1C[C@H](CNC(=O)N[C@]2(C(=O)O)CC[C@H]3C[C@H]32)C1 | 2,190,535,624 | YRHPIKOAOBFHOP-MOUCOTEISA-N | 298.408 | 1.681 | 0 | 10 | CDAE | null | CS[C@H]1C[C@H](CNC(=O)N[C@]2(C(=O)O)CC[C@H]3C[C@H]32)C1 | true | CCC1CC(CCC(C)CC2(C(C)C)CCC3CC32)C1 | O=C(NCC1CCC1)NC1CCC2CC21 | 298.408 | 77.7592 | 1.6805 | 3 | 3 |
CO[C@H]1C[C@](NC(=O)c2csc(C)c2C)(C(=O)O)C1 | 1,973,543,784 | GLRIGSNVXNWWPF-SWZMTVOYSA-N | 283.349 | 1.727 | 0 | 10 | CDAE | null | CO[C@H]1C[C@](NC(=O)c2csc(C)c2C)(C(=O)O)C1 | true | CCC1CC(CC(C)C2CCC(C)C2C)(C(C)C)C1 | O=C(NC1CCC1)c1ccsc1 | 283.349 | 71.657 | 1.72694 | 4 | 2 |
CC[C@H]1[C@H](O)CCN1Cc1csc(N(CC)C(C)=O)n1 | 2,288,876,914 | USRBUBRMRJIHMB-QWHCGFSZSA-N | 297.424 | 1.861 | 0 | 10 | CDAE | null | CC[C@H]1[C@H](O)CCN1Cc1csc(N(CC)C(C)=O)n1 | true | CCC(C(C)C)C1CCC(CC2CCC(C)C2CC)C1 | c1nc(CN2CCCC2)cs1 | 297.424 | 80.9278 | 1.8611 | 5 | 1 |
CCN[C@@H](CCCOC(F)(F)F)[C@H](COC)OC | 713,434,815 | UMWUYQKSWYEWFK-UWVGGRQHSA-N | 273.295 | 1.943 | 0 | 10 | CDAE | null | CCN[C@@H](CCCOC(F)(F)F)[C@H](COC)OC | true | CCCC(CC)C(CCC)CCCCC(C)(C)C | 273.295 | 61.3787 | 1.9425 | 4 | 1 | |
CC(=O)N(C)CCN1CC[C@H](N2CCCCCC2)C1 | 1,884,696,975 | ZKDIBIUICFSCCN-HNNXBMFYSA-N | 267.417 | 1.415 | 0 | 10 | CDAE | null | CC(=O)N(C)CCN1CC[C@H](N2CCCCCC2)C1 | true | CC(C)C(C)CCC1CCC(C2CCCCCC2)C1 | C1CCCN(C2CCNC2)CC1 | 267.417 | 78.197 | 1.415 | 3 | 0 |
COc1cc([C@H](N)[C@H](O)[C@H]2CC3CC2C3)sn1 | 2,302,641,851 | SNMVPQZDWIAOHH-SHZJUCISSA-N | 254.355 | 1.559 | 0 | 10 | CDAE | null | COc1cc([C@H](N)[C@H](O)[C@H]2CC3CC2C3)sn1 | true | CCC1CCC(C(C)C(C)C2CC3CC2C3)C1 | c1cc(CCC2CC3CC2C3)sn1 | 254.355 | 65.9222 | 1.5585 | 5 | 2 |
CC1(C)OCCO[C@@H]1CN[C@@H]1C[C@@H]2C[C@H]1[C@H]1C[C@@H]21 | 2,310,591,501 | QWZLUXJSVGWCQA-SNIKSBKOSA-N | 251.37 | 1.815 | 0 | 10 | CDAE | null | CC1(C)OCCO[C@@H]1CN[C@@H]1C[C@@H]2C[C@H]1[C@H]1C[C@@H]21 | true | CC1(C)CCCCC1CCC1CC2CC1C1CC21 | C1COC(CNC2CC3CC2C2CC32)CO1 | 251.37 | 69.3727 | 1.8145 | 3 | 1 |
CC(C)N1CC(N[C@]2(C(=O)O)C[C@@H]3C[C@H]2[C@@H]2C[C@H]32)C1 | 2,348,517,568 | WWKMAVHBWKNMKX-UHNMOKONSA-N | 264.369 | 1.168 | 0 | 10 | CDAE | null | CC(C)N1CC(N[C@]2(C(=O)O)C[C@@H]3C[C@H]2[C@@H]2C[C@H]32)C1 | true | CC(C)C1CC(CC2(C(C)C)CC3CC2C2CC32)C1 | C1NCC1NC1CC2CC1C1CC21 | 264.369 | 71.8105 | 1.1679 | 3 | 2 |
CCc1nn(C)cc1[C@H](N)[C@@H](CC(C)C)C(=O)O | 1,927,354,841 | QWRSZWUMDIBDSV-BXKDBHETSA-N | 253.346 | 1.729 | 0 | 10 | CDAE | null | CCc1nn(C)cc1[C@H](N)[C@@H](CC(C)C)C(=O)O | true | CCC1CC(C)CC1C(C)C(CC(C)C)C(C)C | c1cn[nH]c1 | 253.346 | 70.0952 | 1.7292 | 4 | 2 |
CC[C@@H](C)S(=O)(=O)N1CC[C@H](O)C(F)(F)CC1 | 1,944,965,669 | IBRSNLISDNIXDM-BDAKNGLRSA-N | 271.329 | 1.207 | 0 | 10 | CDAE | null | CC[C@@H](C)S(=O)(=O)N1CC[C@H](O)C(F)(F)CC1 | true | CCC(C)C(C)(C)C1CCC(C)C(C)(C)CC1 | C1CCCNCC1 | 271.329 | 60.4336 | 1.2067 | 3 | 1 |
O=C(O)[C@@H]1CN(C(=O)NC[C@@H]2C[C@H]2F)c2ccccc21 | 2,188,336,838 | KEHRKROOZPHOMP-JMJZKYOTSA-N | 278.283 | 1.742 | 0 | 10 | CDAE | null | O=C(O)[C@@H]1CN(C(=O)NC[C@@H]2C[C@H]2F)c2ccccc21 | true | CC(C)C1CC(C(C)CCC2CC2C)C2CCCCC12 | O=C(NCC1CC1)N1CCc2ccccc21 | 278.283 | 70.5665 | 1.7424 | 2 | 2 |
COCCOCCO[C@](C)(C(=O)O)C(C)(C)C(F)F | 1,878,205,786 | BEIADHWJVBJNHB-GFCCVEGCSA-N | 284.299 | 1.801 | 0 | 10 | CDAE | null | COCCOCCO[C@](C)(C(=O)O)C(C)(C)C(F)F | true | CCCCCCCCC(C)(C(C)C)C(C)(C)C(C)C | 284.299 | 64.4728 | 1.8006 | 4 | 1 | |
Cc1ncccc1CN(C)[C@H]1CCOC2(CCC2)[C@@H]1O | 2,186,362,139 | ZBTWBMLELSNHRQ-LSDHHAIUSA-N | 276.38 | 1.894 | 0 | 10 | CDAE | null | Cc1ncccc1CN(C)[C@H]1CCOC2(CCC2)[C@@H]1O | true | CC1CCCCC1CC(C)C1CCCC2(CCC2)C1C | c1cncc(CNC2CCOC3(CCC3)C2)c1 | 276.38 | 77.3868 | 1.89432 | 4 | 1 |
OCc1ccnc(N2CCC[C@H]2c2nccs2)n1 | 723,304,014 | YGBTYHMROGRHSV-JTQLQIEISA-N | 262.338 | 1.767 | 0 | 10 | CDAE | null | OCc1ccnc(N2CCC[C@H]2c2nccs2)n1 | true | CCC1CCCC(C2CCCC2C2CCCC2)C1 | c1cnc(N2CCCC2c2nccs2)nc1 | 262.338 | 69.3898 | 1.7669 | 6 | 1 |
CSC1CN(C(=O)c2cccnc2O[C@@H]2CCOC2)C1 | 1,849,340,617 | NGEQYUCOCCSZFN-SNVBAGLBSA-N | 294.376 | 1.437 | 0 | 10 | CDAE | null | CSC1CN(C(=O)c2cccnc2O[C@@H]2CCOC2)C1 | true | CCC1CC(C(C)C2CCCCC2CC2CCCC2)C1 | O=C(c1cccnc1OC1CCOC1)N1CCC1 | 294.376 | 77.2955 | 1.4367 | 5 | 0 |
Cc1cnc(N(Cc2ccccc2)C2CNC2)n1C | 1,953,509,152 | NWFFMURGHHRYSC-UHFFFAOYSA-N | 256.353 | 1.707 | 0 | 10 | CDAE | null | Cc1cnc(N(Cc2ccccc2)C2CNC2)n1C | true | CC1CCC(C(CC2CCCCC2)C2CCC2)C1C | c1ccc(CN(c2ncc[nH]2)C2CNC2)cc1 | 256.353 | 77.2277 | 1.70692 | 4 | 1 |
C[C@H](CNC(=O)[C@@H]1CCC1(F)F)N(C)CCF | 1,717,475,067 | AAZVIJJPUQIRCJ-BDAKNGLRSA-N | 252.28 | 1.438 | 0 | 10 | CDAE | null | C[C@H](CNC(=O)[C@@H]1CCC1(F)F)N(C)CCF | true | CCCC(C)C(C)CCC(C)C1CCC1(C)C | C1CCC1 | 252.28 | 58.7477 | 1.4377 | 2 | 1 |
C[C@@H]1CN(CC(=O)Nc2cc(C(C)(C)C)nn2C)[C@@H]1C | 339,576,626 | RZHZMFNRSAWHQD-GHMZBOCLSA-N | 278.4 | 1.996 | 0 | 10 | CDAE | null | C[C@@H]1CN(CC(=O)Nc2cc(C(C)(C)C)nn2C)[C@@H]1C | true | CC(CC1CC(C(C)(C)C)CC1C)CC1CC(C)C1C | O=C(CN1CCC1)Nc1ccn[nH]1 | 278.4 | 80.7367 | 1.9963 | 4 | 1 |
CSC1([C@H](O)[C@@H](N)c2cnnn2-c2ccccc2)CC1 | 2,148,256,955 | FHECCPBVLUDSMY-QWHCGFSZSA-N | 290.392 | 1.524 | 0 | 10 | CDAE | null | CSC1([C@H](O)[C@@H](N)c2cnnn2-c2ccccc2)CC1 | true | CCC1(C(C)C(C)C2CCCC2C2CCCCC2)CC1 | c1ccc(-n2nncc2CCC2CC2)cc1 | 290.392 | 79.7742 | 1.5236 | 6 | 2 |
CCOC(=O)[C@H](C)[S@@](=O)C[C@@H](OC)C(C)C | 2,243,654,199 | QYYHOCGURAGMPS-IEVXNVSRSA-N | 250.36 | 1.358 | 0 | 10 | CDAE | null | CCOC(=O)[C@H](C)[S@@](=O)C[C@@H](OC)C(C)C | true | CCCC(C)C(C)C(C)CC(CC)C(C)C | 250.36 | 64.7394 | 1.3577 | 4 | 0 | |
COC[C@H](N)C(=O)NCc1cc(F)ccc1C1CC1 | 2,341,757,071 | ZMGPSRQWNYAEHF-ZDUSSCGKSA-N | 266.316 | 1.293 | 0 | 10 | CDAE | null | COC[C@H](N)C(=O)NCc1cc(F)ccc1C1CC1 | true | CCCC(C)C(C)CCC1CC(C)CCC1C1CC1 | c1ccc(C2CC2)cc1 | 266.316 | 70.0731 | 1.293 | 3 | 2 |
CCn1cc([C@@H](CN)N2CCOC[C@H]2C2CC2)cn1 | 2,088,409,037 | LUZWGQDHUKCVMI-KGLIPLIRSA-N | 264.373 | 1.014 | 0 | 10 | CDAE | null | CCn1cc([C@@H](CN)N2CCOC[C@H]2C2CC2)cn1 | true | CCC1CCC(C(CC)C2CCCCC2C2CC2)C1 | c1n[nH]cc1CN1CCOCC1C1CC1 | 264.373 | 73.7334 | 1.0136 | 5 | 1 |
CC(C)CN[C@@H](C)c1nnnn1CCCOC(C)C | 383,356,547 | CHIVLXHGQFWGIB-LBPRGKRZSA-N | 269.393 | 1.795 | 0 | 10 | CDAE | null | CC(C)CN[C@@H](C)c1nnnn1CCCOC(C)C | true | CC(C)CCCCC1CCCC1C(C)CCC(C)C | c1nnn[nH]1 | 269.393 | 74.7777 | 1.7948 | 6 | 1 |
CC[C@@H](C)CN(CC)C(=O)N[C@@H](C)C(=O)N(C)OC | 875,898,152 | FYINFPAJPUDFRG-MNOVXSKESA-N | 273.377 | 1.472 | 0 | 10 | CDAE | null | CC[C@@H](C)CN(CC)C(=O)N[C@@H](C)C(=O)N(C)OC | true | CCC(C)CC(CC)C(C)CC(C)C(C)C(C)CC | 273.377 | 74.4747 | 1.4723 | 3 | 1 | |
C1CO[C@@H]2[C@@H](C1)[C@H]2CNC[C@H]1C[C@@H]2CC[C@H](C1)O2 | 2,061,038,087 | TZOLRBYLZGKZGN-XDSHMYFISA-N | 251.37 | 1.959 | 0 | 10 | CDAE | null | C1CO[C@H]2[C@H](CNC[C@@H]3C[C@H]4CC[C@@H](C3)O4)[C@@H]2C1 | false | C1CCC2C(C1)C2CCCC1CC2CCC(C1)C2 | C1COC2C(C1)C2CNCC1CC2CCC(C1)O2 | 251.37 | 69.4427 | 1.9586 | 3 | 1 |
COCC(COC)OCc1ccc(CNC(C)C)cn1 | 312,429,241 | LPAKXQHLZQFBJZ-UHFFFAOYSA-N | 282.384 | 1.758 | 0 | 10 | CDAE | null | COCC(COC)OCc1ccc(CNC(C)C)cn1 | true | CCCC(CCC)CCC1CCC(CCC(C)C)CC1 | c1ccncc1 | 282.384 | 78.5417 | 1.7576 | 5 | 1 |
NCCc1cccc(CNC[C@@H]2OCC[C@@H]2F)c1 | 2,063,601,850 | KYZVMLALWRAHET-KBPBESRZSA-N | 252.333 | 1.404 | 0 | 10 | CDAE | null | NCCc1cccc(CNC[C@@H]2OCC[C@@H]2F)c1 | true | CCCC1CCCC(CCCC2CCCC2C)C1 | c1ccc(CNCC2CCCO2)cc1 | 252.333 | 70.1601 | 1.4044 | 3 | 2 |
Cn1nnc(CN2CC[C@@](C)(c3ccccc3)C2)n1 | 440,761,562 | GOGGYZZYIDCPNN-CQSZACIVSA-N | 257.341 | 1.374 | 0 | 10 | CDAE | null | Cn1nnc(CN2CC[C@@](C)(c3ccccc3)C2)n1 | true | CC1CCC(CC2CCC(C)(C3CCCCC3)C2)C1 | c1ccc(C2CCN(Cc3nn[nH]n3)C2)cc1 | 257.341 | 72.486 | 1.3737 | 5 | 0 |
COC(=O)c1cccc(N[C@@H]2C[C@H]3CC[C@H]2[C@@H](N)C3)n1 | 2,241,026,124 | IOTNYVQGSQXFQL-MRBYEJRBSA-N | 275.352 | 1.796 | 0 | 10 | CDAE | null | COC(=O)c1cccc(N[C@@H]2C[C@H]3CC[C@H]2[C@@H](N)C3)n1 | true | CCC(C)C1CCCC(CC2CC3CCC2C(C)C3)C1 | c1ccc(NC2CC3CCC2CC3)nc1 | 275.352 | 76.4106 | 1.796 | 5 | 2 |
CN[C@@H](CN(C)Cc1ccc(F)cc1)[C@@H](C)OC | 2,075,396,563 | UJNJWMVWLQHYQW-RISCZKNCSA-N | 254.349 | 1.88 | 0 | 10 | CDAE | null | CN[C@@H](CN(C)Cc1ccc(F)cc1)[C@@H](C)OC | true | CCC(C)C(CC)CC(C)CC1CCC(C)CC1 | c1ccccc1 | 254.349 | 72.0527 | 1.8804 | 3 | 1 |
CC(C)(C)NC[C@@]1(C)CN(CC2CSC2)C1=O | 1,946,542,080 | QLOBCVPTYZENLL-ZDUSSCGKSA-N | 256.415 | 1.586 | 0 | 10 | CDAE | null | CC(C)(C)NC[C@@]1(C)CN(CC2CSC2)C1=O | true | CC1C(CC2CCC2)CC1(C)CCC(C)(C)C | O=C1CCN1CC1CSC1 | 256.415 | 73.2577 | 1.586 | 3 | 1 |
COCCCCCN[C@H]1C[C@H](NC(=O)c2cc[nH]c2)C1 | 1,731,444,658 | UXWKGDJFYRICMQ-HDJSIYSDSA-N | 279.384 | 1.682 | 0 | 10 | CDAE | null | COCCCCCN[C@H]1C[C@H](NC(=O)c2cc[nH]c2)C1 | true | CCCCCCCCC1CC(CC(C)C2CCCC2)C1 | O=C(NC1CCC1)c1cc[nH]c1 | 279.384 | 78.7986 | 1.6818 | 3 | 3 |
CC1(NC[C@@H]2C[C@H](O)CN2)CC2(CC(F)(F)C2)C1 | 2,222,903,742 | PGZKJAFPIZDSKK-UWVGGRQHSA-N | 260.328 | 1.267 | 0 | 10 | CDAE | null | CC1(NC[C@@H]2C[C@H](O)CN2)CC2(CC(F)(F)C2)C1 | true | CC1CCC(CCC2(C)CC3(CC(C)(C)C3)C2)C1 | C1CNC(CNC2CC3(CCC3)C2)C1 | 260.328 | 64.6702 | 1.2668 | 3 | 3 |
NNc1c(F)cccc1C(=O)NC[C@@H]1CC[C@H]2C[C@H]21 | 2,087,771,070 | BZDRBUHRAFONQY-ATZCPNFKSA-N | 263.316 | 1.887 | 0 | 10 | CDAE | null | NNc1c(F)cccc1C(=O)NC[C@@H]1CC[C@H]2C[C@@H]12 | false | CCC1C(C)CCCC1C(C)CCC1CCC2CC12 | O=C(NCC1CCC2CC12)c1ccccc1 | 263.316 | 70.8643 | 1.8872 | 3 | 3 |
Cc1cc(N2C[C@@H]3COC[C@@H]32)ncc1CNC1CCC1 | 2,239,995,706 | IWWFZKJXHZJSEP-HIFRSBDPSA-N | 273.38 | 1.867 | 0 | 10 | CDAE | null | Cc1cc(N2C[C@@H]3COC[C@@H]32)ncc1CNC1CCC1 | true | CC1CC(C2CC3CCCC32)CCC1CCC1CCC1 | c1cc(N2CC3COCC32)ncc1CNC1CCC1 | 273.38 | 78.8957 | 1.86712 | 4 | 1 |
CC[C@]1(C)CCCN([C@H](C)C[C@@](C)(N)C(N)=O)C1 | 2,051,397,501 | AURHKFLGGGELQF-MRVWCRGKSA-N | 255.406 | 1.48 | 0 | 10 | CDAE | null | CC[C@]1(C)CCCN([C@H](C)C[C@@](C)(N)C(N)=O)C1 | true | CCC1(C)CCCC(C(C)CC(C)(C)C(C)C)C1 | C1CCNCC1 | 255.406 | 75.0708 | 1.4798 | 3 | 2 |
CCc1nc(-c2ccnc(OC)c2F)cc(=NC)[nH]1 | 1,912,217,506 | PBISQFYWCHSCMW-UHFFFAOYSA-N | 262.288 | 1.712 | 0 | 10 | CDAE | null | CCc1nc(-c2ccnc(OC)c2F)cc(=NC)[nH]1 | true | CCC1CC(CC)CC(C2CCCC(CC)C2C)C1 | N=c1cc(-c2ccncc2)nc[nH]1 | 262.288 | 69.1937 | 1.7123 | 4 | 1 |
O=c1cc(O)n(Cc2ccccc2Br)[nH]1 | 2,070,217,070 | FRAUJHXOEICLTF-UHFFFAOYSA-N | 269.098 | 1.693 | 0 | 10 | CDAE | null | O=c1cc(O)n(Cc2ccccc2Br)[nH]1 | true | CC1CC(C)C(CC2CCCCC2C)C1 | O=c1ccn(Cc2ccccc2)[nH]1 | 269.098 | 59.9615 | 1.6928 | 3 | 2 |
CCOC[C@](C)(CN)N(C)CC[C@@H]1CCO[C@@H]1C | 2,075,498,382 | XANIALYUMFHQPO-MCIONIFRSA-N | 258.406 | 1.487 | 0 | 10 | CDAE | null | CCOC[C@](C)(CN)N(C)CC[C@@H]1CCO[C@@H]1C | true | CCCCC(C)(CC)C(C)CCC1CCCC1C | C1CCOC1 | 258.406 | 74.7204 | 1.4872 | 4 | 1 |
CC[C@H](NC(=O)N[C@@H]1CC[C@H]2OCC[C@H]2C1)C(=O)O | 1,973,345,762 | OBUFYBXCESASHT-ZRUFSTJUSA-N | 270.329 | 1.106 | 0 | 10 | CDAE | null | CC[C@H](NC(=O)N[C@@H]1CC[C@H]2OCC[C@H]2C1)C(=O)O | true | CCC(CC(C)CC1CCC2CCCC2C1)C(C)C | C1CCC2OCCC2C1 | 270.329 | 68.8682 | 1.1064 | 3 | 3 |
COC1(CN[C@H]2CCN[C@@H](C3CCC3)C2)CCOCC1 | 2,194,110,633 | DDHSDFAPKJNWBX-LSDHHAIUSA-N | 282.428 | 1.692 | 0 | 10 | CDAE | null | COC1(CN[C@H]2CCN[C@@H](C3CCC3)C2)CCOCC1 | true | CCC1(CCC2CCCC(C3CCC3)C2)CCCCC1 | C1CC(C2CC(NCC3CCOCC3)CCN2)C1 | 282.428 | 79.9494 | 1.6923 | 4 | 2 |
CCc1cc(CO)cc(N2CCC3(CCO3)CC2)n1 | 2,100,949,227 | GYWDKCQHXPEZDQ-UHFFFAOYSA-N | 262.353 | 1.896 | 0 | 10 | CDAE | null | CCc1cc(CO)cc(N2CCC3(CCO3)CC2)n1 | true | CCC1CC(CC)CC(C2CCC3(CCC3)CC2)C1 | c1ccc(N2CCC3(CCO3)CC2)nc1 | 262.353 | 74.2848 | 1.8956 | 4 | 1 |
CCc1cc(NC(=O)C2(Cc3cnn[nH]3)CCC2)n(C)n1 | 2,062,518,453 | NLGXKHHZUCEGJV-UHFFFAOYSA-N | 288.355 | 1.452 | 0 | 10 | CDAE | null | CCc1cc(NC(=O)C2(Cc3cnn[nH]3)CCC2)n(C)n1 | true | CCC1CC(C)C(CC(C)C2(CC3CCCC3)CCC2)C1 | O=C(Nc1ccn[nH]1)C1(Cc2cnn[nH]2)CCC1 | 288.355 | 77.5864 | 1.4521 | 5 | 2 |
CCNCCCC(=O)N1C[C@@H](COC)C(C)(C)C1 | 2,054,813,476 | YPQZVEAJXRQKKL-LBPRGKRZSA-N | 256.39 | 1.507 | 0 | 10 | CDAE | null | CCNCCCC(=O)N1C[C@@H](COC)C(C)(C)C1 | true | CCCCCCC(C)C1CC(CCC)C(C)(C)C1 | C1CCNC1 | 256.39 | 73.5047 | 1.5071 | 3 | 1 |
COc1cc(C)cc(OC)c1C1(O)[C@H]2CNC[C@H]1C2 | 2,271,536,714 | MIINRFGYFIZSBX-GHMZBOCLSA-N | 263.337 | 1.439 | 0 | 10 | CDAE | null | COc1cc(C)cc(OC)c1C1(O)[C@H]2CNC[C@H]1C2 | true | CCC1CC(C)CC(CC)C1C1(C)C2CCCC1C2 | c1ccc(C2C3CNCC2C3)cc1 | 263.337 | 72.6465 | 1.43912 | 4 | 2 |
C[C@@]1(NC(=O)c2c(F)cc(CN)cc2F)CCC[C@H]1O | 2,182,698,796 | OSILYBDVSJYCMT-BXUZGUMPSA-N | 284.306 | 1.457 | 0 | 10 | CDAE | null | C[C@@]1(NC(=O)c2c(F)cc(CN)cc2F)CCC[C@H]1O | true | CCC1CC(C)C(C(C)CC2(C)CCCC2C)C(C)C1 | O=C(NC1CCCC1)c1ccccc1 | 284.306 | 69.9784 | 1.4568 | 3 | 3 |
Cn1nccc1[C@H]1CCCN1C[C@@H]1C[C@@H](F)CN1 | 2,051,751,567 | VLHOMJAOZXFPBP-NTZNESFSSA-N | 252.337 | 1.257 | 0 | 10 | CDAE | null | Cn1nccc1[C@H]1CCCN1C[C@@H]1C[C@@H](F)CN1 | true | CC1CCC(CC2CCCC2C2CCCC2C)C1 | c1cc(C2CCCN2CC2CCCN2)[nH]n1 | 252.337 | 68.0597 | 1.257 | 4 | 1 |
COc1cncc(C(=O)NCCC2(C)OCCO2)c1C | 867,402,232 | OEQZEWCEUKTNAB-UHFFFAOYSA-N | 280.324 | 1.282 | 0 | 10 | CDAE | null | COc1cncc(C(=O)NCCC2(C)OCCO2)c1C | true | CCC1CCCC(C(C)CCCC2(C)CCCC2)C1C | O=C(NCCC1OCCO1)c1cccnc1 | 280.324 | 72.7852 | 1.28152 | 5 | 1 |
CC[C@H](c1noc([C@@H](C)COC)n1)N1CCNCC1 | 1,923,968,291 | KWZNLUNWTSFBIW-WDEREUQCSA-N | 268.361 | 1.176 | 0 | 10 | CDAE | null | CC[C@H](c1noc([C@@H](C)COC)n1)N1CCNCC1 | true | CCCC(C)C1CCC(C(CC)C2CCCCC2)C1 | c1nc(CN2CCNCC2)no1 | 268.361 | 72.0637 | 1.1758 | 6 | 1 |
Cn1cncc1[C@@H]1CN=C(N)N1C1CCCCCC1 | 93,376,363 | FAUXAFUJDUVEBJ-ZDUSSCGKSA-N | 261.373 | 1.814 | 0 | 10 | CDAE | null | Cn1cncc1[C@@H]1CN=C(N)N1C1CCCCCC1 | true | CC1CCCC1C1CCC(C)C1C1CCCCCC1 | C1=NCC(c2cnc[nH]2)N1C1CCCCCC1 | 261.373 | 75.7674 | 1.8143 | 5 | 1 |
CCC[C@H](C)C(=O)N(C)C[C@H](C)NC(=O)c1[nH]nnc1C | 1,383,676,882 | CGKFXNKKUQDUMY-UWVGGRQHSA-N | 295.387 | 1.126 | 0 | 10 | CDAE | null | CCC[C@H](C)C(=O)N(C)C[C@H](C)NC(=O)c1[nH]nnc1C | true | CCCC(C)C(C)C(C)CC(C)CC(C)C1CCCC1C | c1c[nH]nn1 | 295.387 | 79.7569 | 1.12602 | 4 | 2 |
COCC1CC2(CCN2C[C@@H]2CC[C@@H](CO)S2)C1 | 2,258,289,417 | RXHWVCBQOURNRT-QPPOZKHWSA-N | 271.426 | 1.744 | 0 | 10 | CDAE | null | COCC1CC2(CCN2C[C@@H]2CC[C@@H](CO)S2)C1 | true | CCCC1CC2(CCC2CC2CCC(CC)C2)C1 | C1CSC(CN2CCC23CCC3)C1 | 271.426 | 75.0078 | 1.7438 | 4 | 1 |
N[C@H]1C[C@H]2C[C@H]1C[C@H]2NCC[C@@H]1CCCC[C@H]1O | 2,310,183,569 | WTYHYCBHQVLPAT-XDSHMYFISA-N | 252.402 | 1.643 | 0 | 10 | CDAE | null | N[C@H]1C[C@H]2C[C@H]1C[C@H]2NCC[C@@H]1CCCC[C@H]1O | true | CC1CCCCC1CCCC1CC2CC1CC2C | C1CCC(CCNC2CC3CCC2C3)CC1 | 252.402 | 73.1789 | 1.643 | 3 | 3 |
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