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)[C@@H]1CCN(C(=O)N[C@@H]2[C@H]3C[C@@H]4CO[C@H]2[C@H]4C3)C1 | 1,365,659,915 | VYDJVUZUBOFIDX-MTWVNVMRSA-N | 293.411 | 1.145 | 0 | 10 | CDAE | null | CCN(C)[C@@H]1CCN(C(=O)N[C@@H]2[C@H]3C[C@@H]4CO[C@H]2[C@H]4C3)C1 | true | CCC(C)C1CCC(C(C)CC2C3CC4CCC2C4C3)C1 | O=C(NC1C2CC3COC1C3C2)N1CCCC1 | 293.411 | 80.0457 | 1.1454 | 3 | 1 |
CC(C)(CC(=O)N[C@H]1CC(C(=O)O)=C[C@@H]1O)C(F)(F)F | 2,188,047,774 | XGWXQGDNAIAFMR-YUMQZZPRSA-N | 295.257 | 1.225 | 0 | 10 | CDAE | null | CC(C)(CC(=O)N[C@H]1CC(C(=O)O)=C[C@@H]1O)C(F)(F)F | true | CC(CC1CC(C(C)C)CC1C)CC(C)(C)C(C)(C)C | C1=CCCC1 | 295.257 | 62.7263 | 1.2254 | 3 | 3 |
CC(C)OCCCN[C@@]1(C(=O)O)C[C@@H]2C[C@H]1[C@H]1C[C@@H]21 | 2,348,428,259 | ILZQWVCNGAGSAC-CXOVXGEYSA-N | 267.369 | 1.89 | 0 | 10 | CDAE | null | CC(C)OCCCN[C@@]1(C(=O)O)C[C@@H]2C[C@H]1[C@H]1C[C@@H]21 | true | CC(C)CCCCCC1(C(C)C)CC2CC1C1CC21 | C1CC2CC1C1CC21 | 267.369 | 71.8855 | 1.8904 | 3 | 2 |
CN1CCO[C@@H]2CN(c3cccc(Cl)c3C=O)C[C@H]21 | 2,097,752,964 | QTAMYMQANSQALV-ZIAGYGMSSA-N | 280.755 | 1.672 | 0 | 10 | CDAE | null | CN1CCO[C@@H]2CN(c3cccc(Cl)c3C=O)C[C@H]21 | true | CCC1C(C)CCCC1C1CC2CCCC(C)C2C1 | c1ccc(N2CC3NCCOC3C2)cc1 | 280.755 | 75.2105 | 1.6717 | 4 | 0 |
NC(=O)[C@@H]1[C@H]2CCC[C@@H]2CN1CCOC1CCSCC1 | 1,774,357,064 | KXXSIBCKOUCUBX-XBFCOCLRSA-N | 298.452 | 1.484 | 0 | 10 | CDAE | null | NC(=O)[C@@H]1[C@H]2CCC[C@@H]2CN1CCOC1CCSCC1 | true | CC(C)C1C(CCCC2CCCCC2)CC2CCCC21 | C1CC2CN(CCOC3CCSCC3)CC2C1 | 298.452 | 81.6854 | 1.4844 | 4 | 1 |
OCc1cc(O)nc([C@@H]2OCCc3ccccc32)n1 | 705,776,463 | ITXZLUGXZCSUIE-CYBMUJFWSA-N | 258.277 | 1.337 | 0 | 10 | CDAE | null | OCc1cc(O)nc([C@@H]2OCCc3ccccc32)n1 | true | CCC1CC(C)CC(C2CCCC3CCCCC32)C1 | c1cnc(C2OCCc3ccccc32)nc1 | 258.277 | 67.5606 | 1.3366 | 5 | 2 |
COC(=O)[C@@](C)(N)C[C@H](C)N(C)CCc1ccccn1 | 68,617,564 | YQUDZMWPRIOMHS-WFASDCNBSA-N | 279.384 | 1.225 | 0 | 10 | CDAE | null | COC(=O)[C@@](C)(N)C[C@H](C)N(C)CCc1ccccn1 | true | CCC(C)C(C)(C)CC(C)C(C)CCC1CCCCC1 | c1ccncc1 | 279.384 | 79.2584 | 1.2249 | 5 | 1 |
C/C=C(\C)C(=O)NCC1(NCc2cc(C)no2)CC1 | 1,716,678,600 | LUFCEFPTPVRYHR-ONNFQVAWSA-N | 263.341 | 1.688 | 0 | 10 | CDAE | null | C/C=C(\C)C(=O)NCC1(NCc2cc(C)no2)CC1 | true | CCC(C)C(C)CCC1(CCC2CCC(C)C2)CC1 | c1cc(CNC2CC2)on1 | 263.341 | 72.4854 | 1.68762 | 4 | 2 |
Cc1ccc(CNC(=O)[C@@H]2C[C@@]2(C(=O)O)C(C)C)cn1 | 2,164,498,553 | UODIUGWRBMIFCQ-SWLSCSKDSA-N | 276.336 | 1.753 | 0 | 10 | CDAE | null | Cc1ccc(CNC(=O)[C@@H]2C[C@@]2(C(=O)O)C(C)C)cn1 | true | CC1CCC(CCC(C)C2CC2(C(C)C)C(C)C)CC1 | O=C(NCc1cccnc1)C1CC1 | 276.336 | 73.8345 | 1.75312 | 3 | 2 |
COCCN(CC1CC2(C1)CC(OC)C2)[C@@H]1CCOC1 | 2,296,644,181 | FYBRPVFRPOUTEC-PYEOEOCKSA-N | 283.412 | 1.929 | 0 | 10 | CDAE | null | COCCN(CC1CC2(C1)CC(OC)C2)[C@@H]1CCOC1 | true | CCCCC(CC1CC2(CC(CC)C2)C1)C1CCCC1 | C1CC2(C1)CC(CNC1CCOC1)C2 | 283.412 | 77.861 | 1.9289 | 4 | 0 |
CN[C@](C)(CO)CCN(C)C[C@@H]1OC[C@H]2CCC[C@@H]21 | 2,225,012,485 | DWWJVIFLDBLHTJ-QPSCCSFWSA-N | 270.417 | 1.094 | 0 | 10 | CDAE | null | CN[C@](C)(CO)CCN(C)C[C@@H]1OC[C@H]2CCC[C@@H]21 | true | CCC(C)(CC)CCC(C)CC1CCC2CCCC21 | C1CC2COCC2C1 | 270.417 | 77.2355 | 1.0938 | 4 | 2 |
Nc1cc(S(=O)(=O)N2CCC[C@@H]3C[C@H]32)c(F)cc1F | 1,916,852,514 | ADQFCZZPIHITFC-RDDDGLTNSA-N | 288.319 | 1.72 | 0 | 10 | CDAE | null | Nc1cc(S(=O)(=O)N2CCC[C@@H]3C[C@H]32)c(F)cc1F | true | CC1CC(C)C(C(C)(C)C2CCCC3CC32)CC1C | O=S(=O)(c1ccccc1)N1CCCC2CC21 | 288.319 | 65.7912 | 1.72 | 3 | 1 |
CC(C)[C@H]1N[C@@H](C(C)C)N(CC2(N(C)C)CCC2)C1=O | 97,936,980 | QTHIERLZMCEXKG-ZIAGYGMSSA-N | 281.444 | 1.909 | 0 | 10 | CDAE | null | CC(C)[C@H]1N[C@@H](C(C)C)N(CC2(N(C)C)CCC2)C1=O | true | CC(C)C1CC(C(C)C)C(CC2(C(C)C)CCC2)C1C | O=C1CNCN1CC1CCC1 | 281.444 | 82.3697 | 1.9092 | 3 | 1 |
O[C@H](CNc1nc2ccc(F)cc2o1)Cn1ccnn1 | 894,165,354 | YOQWXHYPKTXDPZ-SECBINFHSA-N | 277.259 | 1.031 | 0 | 10 | CDAE | null | O[C@H](CNc1nc2ccc(F)cc2o1)Cn1ccnn1 | true | CC(CCC1CC2CCC(C)CC2C1)CC1CCCC1 | c1ccc2oc(NCCCn3ccnn3)nc2c1 | 277.259 | 68.4855 | 1.0314 | 7 | 2 |
CN[C@H](c1ccc(COC)cc1)[C@]1(O)COCC[C@H]1C | 2,152,490,545 | VSRSDIUANDSJRQ-WQVCFCJDSA-N | 279.38 | 1.881 | 0 | 10 | CDAE | null | CN[C@H](c1ccc(COC)cc1)[C@]1(O)COCC[C@H]1C | true | CCCC1CCC(C(CC)C2(C)CCCCC2C)CC1 | c1ccc(CC2CCCOC2)cc1 | 279.38 | 78.5055 | 1.881 | 4 | 2 |
CN(C[C@H]1C[C@]2(CCNC2)CO1)C[C@H]1C[C@](C)(F)C1 | 1,897,975,246 | WZDCKLKJLMHBPJ-TUVASFSCSA-N | 270.392 | 1.825 | 0 | 10 | CDAE | null | CN(C[C@H]1C[C@]2(CCNC2)CO1)C[C@H]1C[C@](C)(F)C1 | true | CC(CC1CC(C)(C)C1)CC1CCC2(CCCC2)C1 | C1CC(CNCC2CC3(CCNC3)CO2)C1 | 270.392 | 74.0107 | 1.825 | 3 | 1 |
O=C(O)[C@]1(n2cnc(C(F)(F)F)n2)[C@H]2[C@@H]3C[C@@H]4[C@H]([C@H]23)[C@@H]41 | 2,208,422,223 | QCIMXLZCYKIXJS-UTDLPTRGSA-N | 285.225 | 1.219 | 0 | 10 | CDAE | null | O=C(O)[C@@]1(n2cnc(C(F)(F)F)n2)[C@@H]2[C@@H]3C[C@@H]4[C@H]([C@@H]32)[C@H]41 | false | CC(C)C1(C2CCC(C(C)(C)C)C2)C2C3CC4C(C32)C41 | c1ncn(C2C3C4CC5C(C43)C52)n1 | 285.225 | 56.1908 | 1.2185 | 4 | 1 |
CCC[C@](CN)(C(F)F)N1CCN(CC)[C@H](C)C1 | 2,069,619,663 | AXMZEXPGWOYDPE-YPMHNXCESA-N | 263.376 | 1.775 | 0 | 10 | CDAE | null | CCC[C@](CN)(C(F)F)N1CCN(CC)[C@H](C)C1 | true | CCCC(CC)(C(C)C)C1CCC(CC)C(C)C1 | C1CNCCN1 | 263.376 | 70.9794 | 1.7751 | 3 | 1 |
COc1cnc(NC[C@H](CC(=O)O)C(F)F)cn1 | 2,254,734,104 | LPZCQDRRZARJIN-LURJTMIESA-N | 261.228 | 1.253 | 0 | 10 | CDAE | null | COc1cnc(NC[C@H](CC(=O)O)C(F)F)cn1 | true | CCC1CCC(CCC(CC(C)C)C(C)C)CC1 | c1cnccn1 | 261.228 | 58.8205 | 1.2531 | 5 | 2 |
CCN(CCSC)C(=O)[C@@H]1CC12CCNCC2 | 1,916,981,434 | BGXACKVEXCIIGO-NSHDSACASA-N | 256.415 | 1.588 | 0 | 10 | CDAE | null | CCN(CCSC)C(=O)[C@@H]1CC12CCNCC2 | true | CCCCC(CC)C(C)C1CC12CCCCC2 | C1CC2(CCN1)CC2 | 256.415 | 73.2797 | 1.5876 | 3 | 1 |
CC1(CN)CCN(C(=O)c2cccc(F)n2)CC1 | 1,964,387,523 | MGKKMFCCALCBNS-UHFFFAOYSA-N | 251.305 | 1.422 | 0 | 10 | CDAE | null | CC1(CN)CCN(C(=O)c2cccc(F)n2)CC1 | true | CCC1(C)CCC(C(C)C2CCCC(C)C2)CC1 | O=C(c1ccccn1)N1CCCCC1 | 251.305 | 66.4939 | 1.4217 | 3 | 1 |
C[C@@H]1CC[C@H](CCC(=O)N2CCC[C@@H]2C(=O)N(C)C)O1 | 173,269,237 | YRVHXOQDBKNSKL-JHJVBQTASA-N | 282.384 | 1.413 | 0 | 10 | CDAE | null | C[C@@H]1CC[C@H](CCC(=O)N2CCC[C@@H]2C(=O)N(C)C)O1 | true | CC1CCC(CCC(C)C2CCCC2C(C)C(C)C)C1 | O=C(CCC1CCCO1)N1CCCC1 | 282.384 | 76.232 | 1.4133 | 3 | 0 |
CCC[C@@H](N)CC(=O)N(C)C[C@@H]1C[C@@H]2CC[C@H]1O2 | 2,309,322,950 | QTZMSRQYRUUPQO-QNWHQSFQSA-N | 254.374 | 1.53 | 0 | 10 | CDAE | null | CCC[C@@H](N)CC(=O)N(C)C[C@@H]1C[C@@H]2CC[C@H]1O2 | true | CCCC(C)CC(C)C(C)CC1CC2CCC1C2 | C1CC2CCC1O2 | 254.374 | 71.1394 | 1.5298 | 3 | 1 |
N[C@@H]1CC[C@H]2CCN(C(=O)CCn3ccnc3)[C@H]1C2 | 2,090,281,877 | LBYUQJIPGVRNSJ-XQQFMLRXSA-N | 262.357 | 1.002 | 0 | 10 | CDAE | null | N[C@@H]1CC[C@H]2CCN(C(=O)CCn3ccnc3)[C@H]1C2 | true | CC(CCC1CCCC1)C1CCC2CCC(C)C1C2 | O=C(CCn1ccnc1)N1CCC2CCCC1C2 | 262.357 | 72.2784 | 1.0015 | 4 | 1 |
CN[C@H](CCCCF)[C@]1(O)C2CCN(CC2)[C@H]1C | 2,072,621,804 | KFFQLEKUETVSCB-IACUBPJLSA-N | 258.381 | 1.559 | 0 | 10 | CDAE | null | CN[C@H](CCCCF)[C@]1(O)C2CCN(CC2)[C@H]1C | true | CCCCCC(CC)C1(C)C2CCC(CC2)C1C | C1CN2CCC1CC2 | 258.381 | 71.3825 | 1.5594 | 3 | 2 |
CC[C@@H](C)S(=O)(=O)N(CC)C1CCN(CC)CC1 | 2,318,215,225 | PCLPFOZWHPXJFM-GFCCVEGCSA-N | 276.446 | 1.921 | 0 | 10 | CDAE | null | CC[C@@H](C)S(=O)(=O)N(CC)C1CCN(CC)CC1 | true | CCC1CCC(C(CC)C(C)(C)C(C)CC)CC1 | C1CCNCC1 | 276.446 | 76.1888 | 1.9209 | 3 | 0 |
Cc1cnsc1[C@H](OCC(=O)O)[C@H]1CCNC1 | 2,251,864,693 | VBLIFJXWOLBXOQ-WCBMZHEXSA-N | 256.327 | 1.203 | 0 | 10 | CDAE | null | Cc1cnsc1[C@H](OCC(=O)O)[C@H]1CCNC1 | true | CC(C)CCC(C1CCCC1)C1CCCC1C | c1cc(CC2CCNC2)sn1 | 256.327 | 64.1565 | 1.20332 | 5 | 2 |
CN1CCC(O[C@](C)(C(=O)O)[C@@H]2CC2(C)C)CC1 | 2,077,344,119 | SCJOWNGRLMUYOT-RISCZKNCSA-N | 255.358 | 1.987 | 0 | 10 | CDAE | null | CN1CCC(O[C@](C)(C(=O)O)[C@@H]2CC2(C)C)CC1 | true | CC1CCC(CC(C)(C(C)C)C2CC2(C)C)CC1 | C1CC(OCC2CC2)CCN1 | 255.358 | 69.5328 | 1.9866 | 3 | 1 |
C[C@@]1(CO)C=CCN1[S@](=N)(=O)N1CCCCCC1 | 2,221,461,007 | ICEORHAAQJWKIV-KPZWWZAWSA-N | 273.402 | 1.362 | 0 | 10 | CDAE | null | C[C@@]1(CO)C=CCN1[S@](=N)(=O)N1CCCCCC1 | true | CCC1(C)CCCC1C(C)(C)C1CCCCCC1 | N=S(=O)(N1CC=CC1)N1CCCCCC1 | 273.402 | 72.2399 | 1.36197 | 3 | 2 |
CC=CC[C@@H](NC(=O)C1C[C@H]2CNC[C@H](C1)C2)C(=O)O | 2,286,594,342 | MMZUICRTMVINPC-GMXVVIOVSA-N | 280.368 | 1.158 | 0 | 10 | CDAE | null | CC=CC[C@@H](NC(=O)C1C[C@H]2CNC[C@H](C1)C2)C(=O)O | true | CCCCC(CC(C)C1CC2CCCC(C2)C1)C(C)C | C1CC2CNCC(C1)C2 | 280.368 | 76.1882 | 1.1577 | 3 | 3 |
CS[C@@H]1CC[C@@]1(C(=O)O)N1CCC[C@H]1C(C)(C)CO | 2,353,480,552 | JONPMYAHMWUWGG-MISXGVKJSA-N | 287.425 | 1.818 | 0 | 10 | CDAE | null | CS[C@@H]1CC[C@@]1(C(=O)O)N1CCC[C@H]1C(C)(C)CO | true | CCC1CCC1(C(C)C)C1CCCC1C(C)(C)CC | C1CC(N2CCCC2)C1 | 287.425 | 77.4986 | 1.8181 | 4 | 2 |
C[C@H](N[C@@H]1CCC(=O)N[C@H]1C)c1cnc2sccn12 | 1,971,866,233 | PDTFWPKACZUHMT-LPEHRKFASA-N | 278.381 | 1.714 | 0 | 10 | CDAE | null | C[C@H](N[C@@H]1CCC(=O)N[C@H]1C)c1cnc2sccn12 | true | CC1CCC(CC(C)C2CCC3CCCC32)C(C)C1 | O=C1CCC(NCc2cnc3sccn23)CN1 | 278.381 | 75.2464 | 1.7135 | 5 | 2 |
CCC[C@H](C)NC(=O)C(=O)N[C@H](C)C(C)(C)OC | 1,333,761,609 | RYJCNHRMIOIBFV-VHSXEESVSA-N | 258.362 | 1.221 | 0 | 10 | CDAE | null | CCC[C@H](C)NC(=O)C(=O)N[C@H](C)C(C)(C)OC | true | CCCC(C)CC(C)C(C)CC(C)C(C)(C)CC | 258.362 | 71.2054 | 1.2209 | 3 | 2 | |
C[C@@]1(CO)C=CCN1[C@@]1(C(=O)O)CCCCC12CC2 | 2,347,867,031 | REKMVHDABODOQZ-DZGCQCFKSA-N | 265.353 | 1.787 | 0 | 10 | CDAE | null | C[C@@]1(CO)C=CCN1[C@@]1(C(=O)O)CCCCC12CC2 | true | CCC1(C)CCCC1C1(C(C)C)CCCCC12CC2 | C1=CCN(C2CCCCC23CC3)C1 | 265.353 | 71.8386 | 1.7868 | 3 | 2 |
C[C@H]1CCC[C@@H](C(=O)N2CCC(CCCO)CC2)N1 | 400,996,838 | CEQZXOUJWAPDEO-JSGCOSHPSA-N | 268.401 | 1.528 | 0 | 10 | CDAE | null | C[C@H]1CCC[C@@H](C(=O)N2CCC(CCCO)CC2)N1 | true | CCCCC1CCC(C(C)C2CCCC(C)C2)CC1 | O=C(C1CCCCN1)N1CCCCC1 | 268.401 | 75.8605 | 1.5281 | 3 | 2 |
COC1(OC)CC[C@@H]1N[C@@H]1CCC[C@@]23C[C@@H](CO2)[C@H]13 | 2,088,016,986 | ALHPVOQFDAEPPL-VJTDZRGJSA-N | 267.369 | 1.685 | 0 | 10 | CDAE | null | COC1(OC)CC[C@@H]1N[C@@H]1CCC[C@@]23C[C@@H](CO2)[C@H]13 | true | CCC1(CC)CCC1CC1CCCC23CCC(C2)C13 | C1CC(NC2CCCC34CC(CO3)C24)C1 | 267.369 | 70.8257 | 1.6851 | 4 | 1 |
O=C(c1cc(O)nc2ccccc12)N1C[C@@H]2CCC[C@H](C1)N2 | 159,337,057 | WMHNWDJQDHNBRP-TXEJJXNPSA-N | 297.358 | 1.907 | 0 | 10 | CDAE | null | O=C(c1cc(O)nc2ccccc12)N1C[C@H]2CCC[C@@H](C1)N2 | false | CC1CC2CCCCC2C(C(C)C2CC3CCCC(C3)C2)C1 | O=C(c1ccnc2ccccc12)N1CC2CCCC(C1)N2 | 297.358 | 83.874 | 1.9069 | 4 | 2 |
CN([C@@H]1CCN2CCC[C@H]1C2)[C@@H]1C[C@@H]2C[C@H]1C[C@@H]2O | 2,329,914,242 | BJQVCYXLUPUNJT-AYYATWNNSA-N | 264.413 | 1.562 | 0 | 10 | CDAE | null | CN([C@@H]1CCN2CCC[C@H]1C2)[C@@H]1C[C@@H]2C[C@H]1C[C@@H]2O | true | CC1CC2CC1CC2C(C)C1CCC2CCCC1C2 | C1CC2CN(C1)CCC2NC1CC2CCC1C2 | 264.413 | 75.9578 | 1.5619 | 3 | 1 |
CN[C@H](CCCCSC)C1=CCS(=O)(=O)CC1 | 2,212,852,337 | JUKXNXGRGJKFHA-GFCCVEGCSA-N | 277.455 | 1.853 | 0 | 10 | CDAE | null | CN[C@H](CCCCSC)C1=CCS(=O)(=O)CC1 | true | CCCCCCC(CC)C1CCC(C)(C)CC1 | O=S1(=O)CC=CCC1 | 277.455 | 76.4345 | 1.8526 | 4 | 1 |
CCc1cnnc([C@@H](O)c2c(C)nn(CC)c2C)c1 | 2,273,156,866 | KZRUYSNBUOCTPR-CQSZACIVSA-N | 260.341 | 1.954 | 0 | 10 | CDAE | null | CCc1cnnc([C@@H](O)c2c(C)nn(CC)c2C)c1 | true | CCC1CCCC(C(C)C2C(C)CC(CC)C2C)C1 | c1cnnc(Cc2cn[nH]c2)c1 | 260.341 | 72.8468 | 1.95394 | 5 | 1 |
CC[C@H](C)N1C(=O)C[C@H](N[C@@H]2CC[C@H]3C[C@H]2CO3)C1=O | 2,280,399,162 | RZCWOCGBUYXYGW-NWBUJAPZSA-N | 280.368 | 1.07 | 0 | 10 | CDAE | null | CC[C@H](C)N1C(=O)C[C@H](N[C@@H]2CC[C@H]3C[C@H]2CO3)C1=O | true | CCC(C)C1C(C)CC(CC2CCC3CCC2C3)C1C | O=C1CC(NC2CCC3CC2CO3)C(=O)N1 | 280.368 | 74.0157 | 1.0695 | 4 | 1 |
COc1cc(F)cc(NC(=O)c2c[nH]nc2OC)c1 | 2,268,602,583 | KCHUNTKQNZROLI-UHFFFAOYSA-N | 265.244 | 1.818 | 0 | 10 | CDAE | null | COc1cc(F)cc(NC(=O)c2c[nH]nc2OC)c1 | true | CCC1CC(C)CC(CC(C)C2CCCC2CC)C1 | O=C(Nc1ccccc1)c1cn[nH]c1 | 265.244 | 66.0449 | 1.8183 | 4 | 2 |
Cc1cc([C@H](O)[C@@H](N)C[C@H]2C[C@@H]3CC[C@@H]3C2)nn1C | 1,885,942,169 | QPPHOTKAUPUTEN-DKBOKBLXSA-N | 263.385 | 1.916 | 0 | 10 | CDAE | null | Cc1cc([C@H](O)[C@@H](N)C[C@@H]2C[C@H]3CC[C@H]3C2)nn1C | false | CC1CC(C(C)C(C)CC2CC3CCC3C2)CC1C | c1cc(CCCC2CC3CCC3C2)n[nH]1 | 263.385 | 74.4352 | 1.91552 | 4 | 2 |
CCN=c1nc(-c2c(C)nc3n2CCC3)c(C)c[nH]1 | 2,094,789,811 | RGARJHLCWWLKDH-UHFFFAOYSA-N | 257.341 | 1.757 | 0 | 10 | CDAE | null | CCN=c1nc(-c2c(C)nc3n2CCC3)c(C)c[nH]1 | true | CCCC1CCC(C)C(C2C(C)CC3CCCC32)C1 | N=c1nc(-c2cnc3n2CCC3)cc[nH]1 | 257.341 | 73.7077 | 1.75684 | 4 | 1 |
C[C@H]1CN(c2ncc(Br)cc2N)CC[C@@H]1N | 1,981,897,559 | ZTMVUQTZFVVJKC-CBAPKCEASA-N | 285.189 | 1.6 | 0 | 10 | CDAE | null | C[C@H]1CN(c2ncc(Br)cc2N)CC[C@@H]1N | true | CC1CCC(C2CCC(C)C(C)C2)C(C)C1 | c1ccc(N2CCCCC2)nc1 | 285.189 | 70.3188 | 1.5998 | 4 | 2 |
CC(C)Nc1ccccc1C(=O)NC[C@@H](C)S(C)(=O)=O | 697,566,959 | GFZPVIXMPOJNKY-LLVKDONJSA-N | 298.408 | 1.67 | 0 | 10 | CDAE | null | CC(C)Nc1ccccc1C(=O)NC[C@@H](C)S(C)(=O)=O | true | CC(C)CC1CCCCC1C(C)CCC(C)C(C)(C)C | c1ccccc1 | 298.408 | 81.8397 | 1.6698 | 4 | 2 |
FC(F)(F)n1nccc1NC[C@@H]1CNCCOC1 | 2,079,046,057 | BHSUPPCFVAPMQV-QMMMGPOBSA-N | 264.251 | 1.007 | 0 | 10 | CDAE | null | FC(F)(F)n1nccc1NC[C@@H]1CNCCOC1 | true | CC(C)(C)C1CCCC1CCC1CCCCCC1 | c1cc(NCC2CNCCOC2)[nH]n1 | 264.251 | 59.1934 | 1.0073 | 5 | 2 |
O=C(CC12CCC(CC1)OC2)[C@]1(O)CCCOC1 | 2,072,699,327 | XUGHZNNRQRDLGR-UBHUBRDASA-N | 254.326 | 1.446 | 0 | 10 | CDAE | null | O=C(CC12CCC(CC1)OC2)[C@]1(O)CCCOC1 | true | CC(CC12CCC(CC1)CC2)C1(C)CCCCC1 | O=C(CC12CCC(CC1)OC2)C1CCCOC1 | 254.326 | 65.2678 | 1.4463 | 4 | 1 |
NC1CC(CCN2Cc3ccccc3[C@H](CO)C2)C1 | 2,119,636,341 | RLSGFSNGIZSXQT-BLZCZZARSA-N | 260.381 | 1.706 | 0 | 10 | CDAE | null | NC1CC(CCN2Cc3ccccc3[C@H](CO)C2)C1 | true | CCC1CC(CCC2CC(C)C2)CC2CCCCC12 | c1ccc2c(c1)CCN(CCC1CCC1)C2 | 260.381 | 76.8622 | 1.7055 | 3 | 2 |
CC1CC(C(=O)N(C)[C@@H]2C[C@H](C)O[C@H]2C)(C(N)=S)C1 | 384,524,680 | BQAUFTNKDMPGGU-LWEBVECOSA-N | 284.425 | 1.713 | 0 | 10 | CDAE | null | CC1CC(C(=O)N(C)[C@@H]2C[C@H](C)O[C@H]2C)(C(N)=S)C1 | true | CC1CC(C)C(C(C)C(C)C2(C(C)C)CC(C)C2)C1 | O=C(NC1CCOC1)C1CCC1 | 284.425 | 78.8004 | 1.7131 | 3 | 1 |
Cc1cc(C(F)(F)F)nc([C@](C)(O)c2nccn2C)n1 | 2,185,734,113 | ZPSSEIPPZMAUGE-NSHDSACASA-N | 286.257 | 1.793 | 0 | 10 | CDAE | null | Cc1cc(C(F)(F)F)nc([C@](C)(O)c2nccn2C)n1 | true | CC1CC(C(C)(C)C)CC(C(C)(C)C2CCCC2C)C1 | c1cnc(Cc2ncc[nH]2)nc1 | 286.257 | 63.6518 | 1.79312 | 5 | 1 |
C[C@@](COCc1ccccc1)(C(=O)O)N1CC(F)C1 | 1,893,333,499 | AHHCXYDNUUHTFX-CQSZACIVSA-N | 267.3 | 1.7 | 0 | 10 | CDAE | null | C[C@@](COCc1ccccc1)(C(=O)O)N1CC(F)C1 | true | CC1CC(C(C)(CCCC2CCCCC2)C(C)C)C1 | c1ccc(COCCN2CCC2)cc1 | 267.3 | 68.6078 | 1.7002 | 3 | 1 |
O=C(CN[C@]12CCC[C@H]1OCC2)Nc1ccccc1 | 872,313,874 | PKAGFEPZHJKTCT-HIFRSBDPSA-N | 260.337 | 1.926 | 0 | 10 | CDAE | null | O=C(CN[C@]12CCC[C@H]1OCC2)Nc1ccccc1 | true | CC(CCC12CCCC1CCC2)CC1CCCCC1 | O=C(CNC12CCCC1OCC2)Nc1ccccc1 | 260.337 | 74.0134 | 1.9263 | 3 | 2 |
CCCNc1ccnc(C(=O)N[C@H](C)CS(C)(=O)=O)c1 | 81,906,240 | XHIMYVWAFNUMEZ-SNVBAGLBSA-N | 299.396 | 1.066 | 0 | 10 | CDAE | null | CCCNc1ccnc(C(=O)N[C@H](C)CS(C)(=O)=O)c1 | true | CCCCC1CCCC(C(C)CC(C)CC(C)(C)C)C1 | c1ccncc1 | 299.396 | 79.6567 | 1.0664 | 5 | 2 |
CON(C(=O)[C@@]12CCC[C@H]1CC2)C1CCNCC1 | 2,260,514,356 | AEMHUPHKMNUQML-SMDDNHRTSA-N | 252.358 | 1.709 | 0 | 10 | CDAE | null | CON(C(=O)[C@@]12CCC[C@H]1CC2)C1CCNCC1 | true | CCC(C1CCCCC1)C(C)C12CCCC1CC2 | O=C(NC1CCNCC1)C12CCCC1CC2 | 252.358 | 68.7547 | 1.7087 | 3 | 1 |
Cc1ocnc1C(=O)N1C[C@@H](C)[C@@H](CNCCCF)C1 | 1,501,103,269 | JKHXNKQPVWFIBM-PWSUYJOCSA-N | 283.347 | 1.64 | 0 | 10 | CDAE | null | Cc1ocnc1C(=O)N1C[C@H](CNCCCF)[C@H](C)C1 | false | CCCCCCC1CC(C(C)C2CCCC2C)CC1C | O=C(c1cocn1)N1CCCC1 | 283.347 | 73.2592 | 1.64032 | 4 | 1 |
C[C@@H]1C[C@H]1CCCN(C)C[C@@H]1CC[C@@H](C(=O)O)O1 | 2,310,445,095 | RAARLBZKUSDNAL-NDBYEHHHSA-N | 255.358 | 1.987 | 0 | 10 | CDAE | null | C[C@@H]1C[C@H]1CCCN(C)C[C@@H]1CC[C@@H](C(=O)O)O1 | true | CC(CCCC1CC1C)CC1CCC(C(C)C)C1 | C(CNCC1CCCO1)CC1CC1 | 255.358 | 69.5328 | 1.9866 | 3 | 1 |
C[C@H]1CN(C[C@@]23CCCN(CC2)C3)CC[C@@H]1CCN | 2,115,950,406 | WRBRANHMNRJZJW-JYJNAYRXSA-N | 265.445 | 1.779 | 0 | 10 | CDAE | null | C[C@H]1CN(C[C@@]23CCCN(CC2)C3)CC[C@@H]1CCN | true | CCCC1CCC(CC23CCCC(CC2)C3)CC1C | C1CCN(CC23CCCN(CC2)C3)CC1 | 265.445 | 80.1064 | 1.7791 | 3 | 1 |
CC(C)C[C@H](N)C(=O)N(C)[C@H]1CCOCC12CCC2 | 2,133,235,280 | FCGKQPKLIKXWHO-STQMWFEESA-N | 268.401 | 1.777 | 0 | 10 | CDAE | null | CC(C)C[C@H](N)C(=O)N(C)[C@H]1CCOCC12CCC2 | true | CC(C)CC(C)C(C)C(C)C1CCCCC12CCC2 | C1COCC2(C1)CCC2 | 268.401 | 75.7084 | 1.7774 | 3 | 1 |
CC[C@@]1(C)C[C@H]1NS(=O)(=O)CC1CC(NC)C1 | 2,005,423,125 | YJBPWGXLMZOHCF-HCWSGVFWSA-N | 260.403 | 1.092 | 0 | 10 | CDAE | null | CC[C@@]1(C)C[C@H]1NS(=O)(=O)CC1CC(NC)C1 | true | CCC1CC(CC(C)(C)CC2CC2(C)CC)C1 | O=S(=O)(CC1CCC1)NC1CC1 | 260.403 | 69.2972 | 1.0924 | 3 | 2 |
CO[C@H]1CC(N(C)[C@@H]2CCC(F)(F)[C@H]2O)C[C@@H]1OC | 2,329,817,554 | PBLOXCJBAVEICT-RHYQMDGZSA-N | 279.327 | 1.269 | 0 | 10 | CDAE | null | CO[C@H]1CC(N(C)[C@@H]2CCC(F)(F)[C@H]2O)C[C@@H]1OC | true | CCC1CC(C(C)C2CCC(C)(C)C2C)CC1CC | C1CCC(NC2CCCC2)C1 | 279.327 | 66.3548 | 1.2692 | 4 | 1 |
C=Cn1cc(CNCC(C)(C)N2CCCOCC2)cn1 | 2,205,331,027 | XRGSRECMOPJFCY-UHFFFAOYSA-N | 278.4 | 1.574 | 0 | 10 | CDAE | null | C=Cn1cc(CNCC(C)(C)N2CCCOCC2)cn1 | true | CCC1CCC(CCCC(C)(C)C2CCCCCC2)C1 | c1n[nH]cc1CNCCN1CCCOCC1 | 278.4 | 81.4087 | 1.5741 | 5 | 1 |
C[C@@H]1CC[C@](NCc2ccsn2)(C(=O)O)CS1 | 2,304,851,307 | IHRNUTGQYZZTSH-LDYMZIIASA-N | 272.395 | 1.972 | 0 | 10 | CDAE | null | C[C@@H]1CC[C@](NCc2ccsn2)(C(=O)O)CS1 | true | CC1CCC(CCC2CCCC2)(C(C)C)CC1 | c1cc(CNC2CCCSC2)ns1 | 272.395 | 70.4745 | 1.9716 | 5 | 2 |
CC[C@H](CN1C[C@@H]2NC(=O)O[C@@H]2C1)CC(F)(F)F | 2,056,815,937 | MMLANSJHNASVJH-XHNCKOQMSA-N | 266.263 | 1.758 | 0 | 10 | CDAE | null | CC[C@H](CN1C[C@@H]2NC(=O)O[C@@H]2C1)CC(F)(F)F | true | CCC(CC1CC2CC(C)CC2C1)CC(C)(C)C | O=C1NC2CNCC2O1 | 266.263 | 58.0857 | 1.7576 | 3 | 1 |
COCCN(C[C@@H]1CCCN1)[C@@H]1[C@H]2C[C@@H]2[C@H]2C[C@H]21 | 2,047,826,537 | ZAPZAHTYWZKYET-MZHQWRCYSA-N | 250.386 | 1.341 | 0 | 10 | CDAE | null | COCCN(C[C@@H]1CCCN1)[C@H]1[C@@H]2C[C@@H]2[C@H]2C[C@@H]21 | false | CCCCC(CC1CCCC1)C1C2CC2C2CC21 | C1CNC(CNC2C3CC3C3CC32)C1 | 250.386 | 71.4557 | 1.3412 | 3 | 1 |
COCC[C@H](N)C(=O)NCCCCC(F)(F)F | 149,369,770 | LAYUIIVAMRVAHI-QMMMGPOBSA-N | 256.268 | 1.199 | 0 | 10 | CDAE | null | COCC[C@H](N)C(=O)NCCCCC(F)(F)F | true | CCCCC(C)C(C)CCCCCC(C)(C)C | 256.268 | 57.3841 | 1.199 | 3 | 2 | |
Cc1nn(C(C)C)c([C@@]2(N)CCOC2)c1[N+](=O)[O-] | 385,150,243 | RLUYGQUODKNVIT-LLVKDONJSA-N | 254.29 | 1.255 | 0 | 10 | CDAE | null | Cc1nn(C(C)C)c([C@@]2(N)CCOC2)c1[N+](=O)[O-] | true | CC(C)C1CC(C)C(C(C)C)C1C1(C)CCCC1 | c1cc(C2CCOC2)[nH]n1 | 254.29 | 65.3048 | 1.25492 | 6 | 1 |
COC(=O)c1ccnc(-n2cc(Br)cn2)n1 | 260,675,325 | WTIOFPPZLIPUQU-UHFFFAOYSA-N | 283.085 | 1.211 | 0 | 10 | CDAE | null | COC(=O)c1ccnc(-n2cc(Br)cn2)n1 | true | CCC(C)C1CCCC(C2CCC(C)C2)C1 | c1cnc(-n2cccn2)nc1 | 283.085 | 58.1935 | 1.2114 | 6 | 0 |
C[C@@H](CCCCN)Nc1ccc(-n2cncn2)nc1 | 389,144,285 | TYMAWDKUTKKECG-NSHDSACASA-N | 260.345 | 1.592 | 0 | 10 | CDAE | null | C[C@@H](CCCCN)Nc1ccc(-n2cncn2)nc1 | true | CCCCCC(C)CC1CCC(C2CCCC2)CC1 | c1ccc(-n2cncn2)nc1 | 260.345 | 75.1441 | 1.5917 | 6 | 2 |
COC(=O)[C@]1(C(=O)c2ccncc2F)CCCCCN1 | 2,164,768,043 | AWHORQOFGDMBKY-CQSZACIVSA-N | 280.299 | 1.479 | 0 | 10 | CDAE | null | COC(=O)[C@]1(C(=O)c2ccncc2F)CCCCCN1 | true | CCC(C)C1(C(C)C2CCCCC2C)CCCCCC1 | O=C(c1ccncc1)C1CCCCCN1 | 280.299 | 69.7432 | 1.4788 | 5 | 1 |
CC[C@@H]1C[C@](O)([C@H](C[C@H]2CC[C@H]3C[C@H]2CO3)NC)CO1 | 2,148,730,649 | DPNSDBQVUMLVOD-YUDUXTHKSA-N | 283.412 | 1.71 | 0 | 10 | CDAE | null | CC[C@@H]1C[C@](O)([C@H](C[C@H]2CC[C@H]3C[C@H]2CO3)NC)CO1 | true | CCC1CCC(C)(C(CC)CC2CCC3CCC2C3)C1 | C1CC(CCC2CCC3CC2CO3)CO1 | 283.412 | 77.6335 | 1.7096 | 4 | 2 |
COc1nscc1[C@H](O)[C@@H](N)C[C@H]1C[C@H]2CC[C@H]1O2 | 2,111,780,370 | KCIQWEOOSXUFHF-IXGYBFPHSA-N | 284.381 | 1.47 | 0 | 10 | CDAE | null | COc1nscc1[C@H](O)[C@@H](N)C[C@H]1C[C@H]2CC[C@H]1O2 | true | CCC1CCCC1C(C)C(C)CC1CC2CCC1C2 | c1nscc1CCCC1CC2CCC1O2 | 284.381 | 72.2202 | 1.47 | 6 | 2 |
Cc1cc(C(=O)N2CC[C@@]3(CCC[C@H]3N)C2)nnc1C | 2,185,702,918 | NSHXXIKKCDRXJN-HIFRSBDPSA-N | 274.368 | 1.437 | 0 | 10 | CDAE | null | Cc1cc(C(=O)N2CC[C@@]3(CCC[C@H]3N)C2)nnc1C | true | CC1CCC(C(C)C2CCC3(CCCC3C)C2)CC1C | O=C(c1cccnn1)N1CCC2(CCCC2)C1 | 274.368 | 76.2859 | 1.43694 | 4 | 1 |
COCC[C@@H]1CN(CC2C3(CC3)C23CC3)CCO1 | 2,083,534,557 | AHFFRVYPNCPMLG-GFCCVEGCSA-N | 251.37 | 1.914 | 0 | 10 | CDAE | null | COCC[C@@H]1CN(CC2C3(CC3)C23CC3)CCO1 | true | CCCCC1CCCC(CC2C3(CC3)C23CC3)C1 | C1CN(CC2C3(CC3)C23CC3)CCO1 | 251.37 | 69.497 | 1.9139 | 3 | 0 |
CCC[C@]1(C(=O)N(C)[C@@H]2COC[C@@H]2C)CCCN1 | 711,173,844 | VWENDMDIBVBLML-OUCADQQQSA-N | 254.374 | 1.402 | 0 | 10 | CDAE | null | CCC[C@]1(C(=O)N(C)[C@@H]2COC[C@@H]2C)CCCN1 | true | CCCC1(C(C)C(C)C2CCCC2C)CCCC1 | O=C(NC1CCOC1)C1CCCN1 | 254.374 | 71.4167 | 1.402 | 3 | 1 |
CCCCOC(=O)[C@H](C)N1CC[C@@H]2CC[C@@H](O)[C@@H]21 | 860,128,773 | RJVXASFZANMUPE-WUHRBBMRSA-N | 255.358 | 1.563 | 0 | 10 | CDAE | null | CCCCOC(=O)[C@H](C)N1CC[C@@H]2CC[C@@H](O)[C@@H]21 | true | CCCCCC(C)C(C)C1CCC2CCC(C)C21 | C1CC2CCNC2C1 | 255.358 | 69.1708 | 1.5634 | 4 | 1 |
Cn1c(Cl)cnc1C[C@]1(C(=O)O)CCCOC1 | 700,221,523 | CVQGIHNSHFXUFR-LLVKDONJSA-N | 258.705 | 1.497 | 0 | 10 | CDAE | null | Cn1c(Cl)cnc1C[C@]1(C(=O)O)CCCOC1 | true | CC1CCC(CC2(C(C)C)CCCCC2)C1C | c1c[nH]c(CC2CCCOC2)n1 | 258.705 | 62.0438 | 1.4974 | 4 | 1 |
O=C(O)c1cnn2c1N(C(=O)c1cccc(Cl)c1)CC2 | 2,145,082,311 | XEVZAJZCJKHHRW-UHFFFAOYSA-N | 291.694 | 1.895 | 0 | 10 | CDAE | null | O=C(O)c1cnn2c1N(C(=O)c1cccc(Cl)c1)CC2 | true | CC1CCCC(C(C)C2CCC3CCC(C(C)C)C32)C1 | O=C(c1ccccc1)N1CCn2nccc21 | 291.694 | 72.3148 | 1.8951 | 4 | 1 |
CSCC(=O)OC[C@H](C)NC(=O)OC(C)(C)C | 1,923,413,951 | MYKATUXLUHUNEV-QMMMGPOBSA-N | 263.359 | 1.806 | 0 | 10 | CDAE | null | CSCC(=O)OC[C@H](C)NC(=O)OC(C)(C)C | true | CCCC(C)CCC(C)CC(C)CC(C)(C)C | 263.359 | 68.1727 | 1.8058 | 5 | 1 | |
CC1(C)[C@H](CNC(=O)[C@]23CCOC[C@@H]2CNC3)C1(F)F | 2,153,678,540 | XTPWLAKSCRPPGS-KWBADKCTSA-N | 288.338 | 1.02 | 0 | 10 | CDAE | null | CC1(C)[C@H](CNC(=O)[C@]23CCOC[C@@H]2CNC3)C1(F)F | true | CC(CCC1C(C)(C)C1(C)C)C12CCCCC1CCC2 | O=C(NCC1CC1)C12CCOCC1CNC2 | 288.338 | 69.4564 | 1.02 | 3 | 2 |
CC(C)SC1CN(S(=O)(=O)[C@H]2CC[C@@H](CN)C2)C1 | 2,036,335,638 | WFNTVXWIPQRJAU-PWSUYJOCSA-N | 292.47 | 1.269 | 0 | 10 | CDAE | null | CC(C)SC1CN(S(=O)(=O)[C@H]2CC[C@@H](CN)C2)C1 | true | CCC1CCC(C(C)(C)C2CC(CC(C)C)C2)C1 | O=S(=O)(C1CCCC1)N1CCC1 | 292.47 | 77.1912 | 1.2694 | 4 | 1 |
CN(C(=O)N[C@](C)(CC(F)F)C(=O)O)[C@H]1CC1(C)C | 2,118,501,517 | YGPGJWUVAAWTJO-JVXZTZIISA-N | 278.299 | 1.925 | 0 | 10 | CDAE | null | CN(C(=O)N[C@](C)(CC(F)F)C(=O)O)[C@H]1CC1(C)C | true | CC(C)CC(C)(CC(C)C(C)C1CC1(C)C)C(C)C | C1CC1 | 278.299 | 65.1425 | 1.9248 | 2 | 2 |
CN(CCOC(F)F)C1C[C@@H]2CC[C@H](C1)S2(=O)=O | 2,075,251,321 | ODXLGQWKJDKVCR-PBINXNQUSA-N | 283.34 | 1.266 | 0 | 10 | CDAE | null | CN(CCOC(F)F)C1C[C@H]2CC[C@@H](C1)S2(=O)=O | false | CC(C)CCCC(C)C1CC2CCC(C1)C2(C)C | O=S1(=O)C2CCCC1CC2 | 283.34 | 63.3378 | 1.2656 | 4 | 0 |
CN(C)CC(C)(C)CN(C)c1ncccc1CO | 2,028,163,608 | HXFNRZHEBQFLCO-UHFFFAOYSA-N | 251.374 | 1.598 | 0 | 10 | CDAE | null | CN(C)CC(C)(C)CN(C)c1ncccc1CO | true | CCC1CCCCC1C(C)CC(C)(C)CC(C)C | c1ccncc1 | 251.374 | 75.7648 | 1.5979 | 4 | 1 |
OC[C@H]1COCC[C@H]1Nc1ccc(-n2cccn2)cc1 | 2,294,967,947 | QCAIVZZJLDDPNF-SWLSCSKDSA-N | 273.336 | 1.682 | 0 | 10 | CDAE | null | OC[C@H]1COCC[C@H]1Nc1ccc(-n2cccn2)cc1 | true | CCC1CCCCC1CC1CCC(C2CCCC2)CC1 | c1cnn(-c2ccc(NC3CCOCC3)cc2)c1 | 273.336 | 76.9865 | 1.6816 | 5 | 2 |
CCc1cnc(NN)nc1N(C)CCC(C)(F)F | 2,051,872,254 | RTQHEGHRHULCCT-UHFFFAOYSA-N | 259.304 | 1.806 | 0 | 10 | CDAE | null | CCc1cnc(NN)nc1N(C)CCC(C)(F)F | true | CCC1CCC(CC)C(C(C)CCC(C)(C)C)C1 | c1cncnc1 | 259.304 | 67.7281 | 1.8061 | 5 | 2 |
COC[C@](CN)(C(C)C)N(C)[C@H]1CC2(CCC2)[C@@H]1OC | 2,206,556,288 | ZTKGAEQNTWZENT-SQWLQELKSA-N | 284.444 | 1.876 | 0 | 10 | CDAE | null | COC[C@](CN)(C(C)C)N(C)[C@H]1CC2(CCC2)[C@@H]1OC | true | CCCC(CC)(C(C)C)C(C)C1CC2(CCC2)C1CC | C1CC2(C1)CCC2 | 284.444 | 81.7484 | 1.8757 | 4 | 1 |
C[C@H]1CCOC[C@H]1NCC(F)(F)C(F)(F)CO | 2,299,787,600 | QQEDJYMKYWCGKR-JGVFFNPUSA-N | 259.243 | 1.264 | 0 | 10 | CDAE | null | C[C@H]1CCOC[C@H]1NCC(F)(F)C(F)(F)CO | true | CCC(C)(C)C(C)(C)CCC1CCCCC1C | C1CCOCC1 | 259.243 | 53.3705 | 1.2639 | 3 | 2 |
CC1(C)[C@@H](O)CCN1C(=O)Nc1cnc(CC2CC2)nc1 | 577,808,381 | IUYUDHVPZXQJSM-LBPRGKRZSA-N | 290.367 | 1.806 | 0 | 10 | CDAE | null | CC1(C)[C@@H](O)CCN1C(=O)Nc1cnc(CC2CC2)nc1 | true | CC(CC1CCC(CC2CC2)CC1)C1CCC(C)C1(C)C | O=C(Nc1cnc(CC2CC2)nc1)N1CCCC1 | 290.367 | 78.8875 | 1.8062 | 4 | 2 |
O=C(NC[C@H](O)CC(F)(F)CO)OCc1ccccc1 | 2,081,115,483 | PNWXJJGTQCWHCL-LLVKDONJSA-N | 289.278 | 1.291 | 0 | 10 | CDAE | null | O=C(NC[C@H](O)CC(F)(F)CO)OCc1ccccc1 | true | CCC(C)(C)CC(C)CCC(C)CCC1CCCCC1 | c1ccccc1 | 289.278 | 67.2863 | 1.2914 | 4 | 3 |
NC[C@]1([C@@H](O)c2ncccc2C(F)(F)F)CCCO1 | 2,338,052,624 | XOWIGGAXTKEJQD-QWRGUYRKSA-N | 276.258 | 1.642 | 0 | 10 | CDAE | null | NC[C@]1([C@@H](O)c2ncccc2C(F)(F)F)CCCO1 | true | CCC1(C(C)C2CCCCC2C(C)(C)C)CCCC1 | c1ccc(CC2CCCO2)nc1 | 276.258 | 61.1702 | 1.6417 | 4 | 2 |
CC(C)N(CCCC(=O)O)C(=O)[C@@H]1CC[C@H](C)O1 | 157,887,713 | GXBBUNWKRHXQGG-QWRGUYRKSA-N | 257.33 | 1.656 | 0 | 10 | CDAE | null | CC(C)N(CCCC(=O)O)C(=O)[C@@H]1CC[C@H](C)O1 | true | CC(C)CCCC(C(C)C)C(C)C1CCC(C)C1 | C1CCOC1 | 257.33 | 67.2878 | 1.6557 | 3 | 1 |
CCOC(=O)c1ccnc(NCCOC(F)(F)F)c1N | 398,366,878 | OUVVIOCIARVQFU-UHFFFAOYSA-N | 293.245 | 1.789 | 0 | 10 | CDAE | null | CCOC(=O)c1ccnc(NCCOC(F)(F)F)c1N | true | CCCC(C)C1CCCC(CCCCC(C)(C)C)C1C | c1ccncc1 | 293.245 | 65.1026 | 1.7888 | 6 | 2 |
N[C@H]1CCO[C@H](C(=O)Nc2ncc(Cl)cc2F)C1 | 2,080,404,565 | WDCAWFVJWFMBAL-CBAPKCEASA-N | 273.695 | 1.319 | 0 | 10 | CDAE | null | N[C@H]1CCO[C@H](C(=O)Nc2ncc(Cl)cc2F)C1 | true | CC1CCC(CC(C)C2CCCC(C)C2)C(C)C1 | O=C(Nc1ccccn1)C1CCCCO1 | 273.695 | 64.7841 | 1.3189 | 4 | 2 |
N[C@H](CCC1CC(F)C1)[C@]1(O)CO[C@H](C2CC2)C1 | 2,220,646,691 | GTMURQJKWHTBQD-TUYUWXIJSA-N | 257.349 | 1.772 | 0 | 10 | CDAE | null | N[C@H](CCC1CC(F)C1)[C@]1(O)CO[C@H](C2CC2)C1 | true | CC1CC(CCC(C)C2(C)CCC(C3CC3)C2)C1 | C1CC(CCCC2COC(C3CC3)C2)C1 | 257.349 | 66.8602 | 1.772 | 3 | 2 |
CCOC(C)(C)CN1CCC(COCCN)CC1 | 2,048,508,331 | XSIYTCYNWNSMNZ-UHFFFAOYSA-N | 258.406 | 1.489 | 0 | 10 | CDAE | null | CCOC(C)(C)CN1CCC(COCCN)CC1 | true | CCCCCC1CCC(CC(C)(C)CCC)CC1 | C1CCNCC1 | 258.406 | 74.7424 | 1.4888 | 4 | 1 |
CO[C@@H](C(=O)Nc1ccc2c(c1)CCC2=O)c1cnn(C)c1 | 563,936,556 | BNPLFPAZXONNEP-OAHLLOKOSA-N | 299.33 | 1.875 | 0 | 10 | CDAE | null | CO[C@@H](C(=O)Nc1ccc2c(c1)CCC2=O)c1cnn(C)c1 | true | CCC(C(C)CC1CCC2C(C)CCC2C1)C1CCC(C)C1 | O=C(Cc1cn[nH]c1)Nc1ccc2c(c1)CCC2=O | 299.33 | 80.6812 | 1.8752 | 5 | 1 |
O=C(NC[C@@H]1CCCC1(F)F)[C@@H]1C[C@@H]2CNC[C@H]21 | 1,972,666,342 | IWBSNRPMXMMTMO-LMLFDSFASA-N | 258.312 | 1.394 | 0 | 10 | CDAE | null | O=C(NC[C@@H]1CCCC1(F)F)[C@@H]1C[C@@H]2CNC[C@H]21 | true | CC(CCC1CCCC1(C)C)C1CC2CCCC21 | O=C(NCC1CCCC1)C1CC2CNCC21 | 258.312 | 63.2544 | 1.3935 | 2 | 2 |
COc1cccc(C[C@H](O)[C@@H]2NCC[C@@H]2C)c1F | 2,033,155,390 | LPJODLLQGAQKDJ-NURSFMCSSA-N | 253.317 | 1.736 | 0 | 10 | CDAE | null | COc1cccc(C[C@H](O)[C@@H]2NCC[C@@H]2C)c1F | true | CCC1CCCC(CC(C)C2CCCC2C)C1C | c1ccc(CCC2CCCN2)cc1 | 253.317 | 68.2345 | 1.7357 | 3 | 2 |
O=C(CCCNC[C@H]1[C@H]2[C@H]3C[C@@H]1C[C@H]32)N1CCCC1 | 2,141,365,232 | XAEJFTZHNQCJDY-SGPHBRAGSA-N | 262.397 | 1.881 | 0 | 10 | CDAE | null | O=C(CCCNC[C@@H]1[C@H]2C[C@@H]3[C@H](C2)[C@H]13)N1CCCC1 | false | CC(CCCCCC1C2CC3C(C2)C13)C1CCCC1 | O=C(CCCNCC1C2CC3C(C2)C13)N1CCCC1 | 262.397 | 74.6017 | 1.8806 | 2 | 1 |
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