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)c1nocc1CN[C@H]1CCN(C)C(=O)C1 | 2,068,180,196 | BPTPZJONZOHOPX-NSHDSACASA-N | 251.33 | 1.508 | 0 | 10 | CDAE | null | CC(C)c1nocc1CN[C@H]1CCN(C)C(=O)C1 | true | CC(C)C1CCCC1CCC1CCC(C)C(C)C1 | O=C1CC(NCc2cnoc2)CCN1 | 251.33 | 68.0907 | 1.5084 | 4 | 1 |
COC[C@H](N)[C@@H]1C[C@@H](C)CN(C(=O)OC(C)(C)C)C1 | 407,076,199 | NPNJTUIVSBEABI-UTUOFQBUSA-N | 272.389 | 1.853 | 0 | 10 | CDAE | null | COC[C@H](N)[C@@H]1C[C@@H](C)CN(C(=O)OC(C)(C)C)C1 | true | CCCC(C)C1CC(C)CC(C(C)CC(C)(C)C)C1 | C1CCNCC1 | 272.389 | 74.9294 | 1.8532 | 4 | 1 |
CC(C)C[C@H](N)C(=O)N1CCC[C@@](C)(C(=O)O)C1 | 62,870,293 | DQOVIBAVQHAIEF-GXFFZTMASA-N | 256.346 | 1.073 | 0 | 10 | CDAE | null | CC(C)C[C@H](N)C(=O)N1CCC[C@@](C)(C(=O)O)C1 | true | CC(C)CC(C)C(C)C1CCCC(C)(C(C)C)C1 | C1CCNCC1 | 256.346 | 68.9872 | 1.0731 | 3 | 2 |
Cc1ccnc(C)c1CNC(=O)[C@H]1CC2(CC2)CN1 | 2,129,802,095 | YRMMZZORCCSKLX-CYBMUJFWSA-N | 259.353 | 1.457 | 0 | 10 | CDAE | null | Cc1ccnc(C)c1CNC(=O)[C@H]1CC2(CC2)CN1 | true | CC(CCC1C(C)CCCC1C)C1CCC2(CC2)C1 | O=C(NCc1cccnc1)C1CC2(CC2)CN1 | 259.353 | 73.6324 | 1.45674 | 3 | 2 |
C[C@@H]1CN(C[C@H]2CC[C@H](C(F)(F)F)O2)S(=O)(=O)C1 | 2,027,036,390 | VRWZBTKNZNOSSI-IWSPIJDZSA-N | 287.303 | 1.378 | 0 | 10 | CDAE | null | C[C@@H]1CN(C[C@H]2CC[C@H](C(F)(F)F)O2)S(=O)(=O)C1 | true | CC1CC(CC2CCC(C(C)(C)C)C2)C(C)(C)C1 | O=S1(=O)CCCN1CC1CCCO1 | 287.303 | 58.4738 | 1.3778 | 3 | 0 |
CN(C)Cc1ccsc1C(=O)NC[C@H]1CCC[C@@H]1O | 268,027,630 | LIJQALAIMGBRDL-PWSUYJOCSA-N | 282.409 | 1.701 | 0 | 10 | CDAE | null | CN(C)Cc1ccsc1C(=O)NC[C@H]1CCC[C@@H]1O | true | CC(C)CC1CCCC1C(C)CCC1CCCC1C | O=C(NCC1CCCC1)c1cccs1 | 282.409 | 77.391 | 1.7005 | 4 | 2 |
Cc1csc(CN(C)CCOCCNC(=O)C2CC2)n1 | 1,717,707,399 | RGMLISJQLGCLLC-UHFFFAOYSA-N | 297.424 | 1.426 | 0 | 10 | CDAE | null | Cc1csc(CN(C)CCOCCNC(=O)C2CC2)n1 | true | CC(CCCCCCC(C)C1CC1)CC1CCC(C)C1 | O=C(NCCOCCNCc1nccs1)C1CC1 | 297.424 | 79.7377 | 1.42612 | 5 | 1 |
CCOC(=O)C(C)(C)CN1CC2(CO)CCC1CC2 | 2,122,336,211 | FQUJCXHOAXFWOJ-UHFFFAOYSA-N | 269.385 | 1.813 | 0 | 10 | CDAE | null | CCOC(=O)C(C)(C)CN1CC2(CO)CCC1CC2 | true | CCCC(C)C(C)(C)CC1CC2(CC)CCC1CC2 | C1CC2CCC1CN2 | 269.385 | 73.7618 | 1.8126 | 4 | 1 |
COc1cc(N(C)CC(=O)NCC(F)(F)F)ccc1N | 2,172,207,379 | XLVSJPAEZPRADE-UHFFFAOYSA-N | 291.273 | 1.392 | 0 | 10 | CDAE | null | COc1cc(N(C)CC(=O)NCC(F)(F)F)ccc1N | true | CCC1CC(C(C)CC(C)CCC(C)(C)C)CCC1C | c1ccccc1 | 291.273 | 69.7411 | 1.3921 | 4 | 2 |
CNCc1cnnc(N2CCC[C@@H](N3CCCC3)C2)c1 | 2,289,814,583 | CGYVLSAKCOEIDA-CQSZACIVSA-N | 275.4 | 1.261 | 0 | 10 | CDAE | null | CNCc1cnnc(N2CCC[C@@H](N3CCCC3)C2)c1 | true | CCCC1CCCC(C2CCCC(C3CCCC3)C2)C1 | c1cnnc(N2CCCC(N3CCCC3)C2)c1 | 275.4 | 80.8377 | 1.2606 | 5 | 1 |
CO[C@@H]1COC[C@H]1N(C)[C@@](CN)(CCC(C)C)C1CC1 | 2,177,272,188 | ULTPJBIPXZUFTK-BZUAXINKSA-N | 284.444 | 1.876 | 0 | 10 | CDAE | null | CO[C@@H]1COC[C@H]1N(C)[C@@](CN)(CCC(C)C)C1CC1 | true | CCC1CCCC1C(C)C(CC)(CCC(C)C)C1CC1 | C1CC(NCC2CC2)CO1 | 284.444 | 81.7484 | 1.8757 | 4 | 1 |
CC(=O)c1cn(C2CN(C[C@@H](O)c3ccccc3)C2)nn1 | 899,912,962 | UVUVOEZZHQSYBD-OAHLLOKOSA-N | 286.335 | 1.071 | 0 | 10 | CDAE | null | CC(=O)c1cn(C2CN(C[C@@H](O)c3ccccc3)C2)nn1 | true | CC(C)C1CCC(C2CC(CC(C)C3CCCCC3)C2)C1 | c1ccc(CCN2CC(n3ccnn3)C2)cc1 | 286.335 | 76.9053 | 1.071 | 6 | 1 |
NC[C@@H]1CCCCC[C@H]1N1CCc2c(O)ncnc2C1 | 2,206,101,956 | AWQNGMGCKNADKU-SMDDNHRTSA-N | 276.384 | 1.448 | 0 | 10 | CDAE | null | NC[C@@H]1CCCCC[C@H]1N1CCc2c(O)ncnc2C1 | true | CCC1CCCCCC1C1CCC2C(C)CCCC2C1 | c1ncc2c(n1)CN(C1CCCCCC1)CC2 | 276.384 | 77.2282 | 1.4479 | 5 | 2 |
CC1(C)CCCO[C@H]1CCNC(=O)c1cc(=N)[nH][nH]1 | 2,098,522,913 | QJDLSINJWQTUKH-JTQLQIEISA-N | 266.345 | 1.147 | 0 | 10 | CDAE | null | CC1(C)CCCO[C@H]1CCNC(=O)c1cc(=N)[nH][nH]1 | true | CC1CCC(C(C)CCCC2CCCCC2(C)C)C1 | N=c1cc(C(=O)NCCC2CCCCO2)[nH][nH]1 | 266.345 | 70.7033 | 1.14737 | 3 | 4 |
CCCN=c1ccc(OC)c(N[C@@H]2CCN[C@@H](C)C2)[nH]1 | 2,176,241,582 | GOUQYUVYZYKJHA-NWDGAFQWSA-N | 278.4 | 1.886 | 0 | 10 | CDAE | null | CCCN=c1ccc(OC)c(N[C@@H]2CCN[C@@H](C)C2)[nH]1 | true | CCCCC1CCC(CC)C(CC2CCCC(C)C2)C1 | N=c1cccc(NC2CCNCC2)[nH]1 | 278.4 | 82.1751 | 1.8864 | 4 | 3 |
NCC1(CNS(=O)(=O)C(F)F)CCCCC1 | 168,379,419 | XXZMTXDJDXQNMV-UHFFFAOYSA-N | 256.318 | 1.038 | 0 | 10 | CDAE | null | NCC1(CNS(=O)(=O)C(F)F)CCCCC1 | true | CCC1(CCC(C)(C)C(C)C)CCCCC1 | C1CCCCC1 | 256.318 | 57.4989 | 1.0376 | 3 | 2 |
CCN[C@@H]1CCC[C@H](Cn2ccc(O)cc2=O)C1 | 2,054,664,701 | LPGWPNVHHPVSNK-NWDGAFQWSA-N | 250.342 | 1.722 | 0 | 10 | CDAE | null | CCN[C@@H]1CCC[C@H](Cn2ccc(O)cc2=O)C1 | true | CCCC1CCCC(CC2CCC(C)CC2C)C1 | O=c1ccccn1CC1CCCCC1 | 250.342 | 71.7895 | 1.7222 | 4 | 2 |
c1cnn([C@@H]2CCCN(CCCNCC3CC3)C2)c1 | 2,114,782,009 | NRFRDWULSHHWNR-OAHLLOKOSA-N | 262.401 | 1.91 | 0 | 10 | CDAE | null | c1cnn([C@@H]2CCCN(CCCNCC3CC3)C2)c1 | true | C(CCC1CC1)CCC1CCCC(C2CCCC2)C1 | c1cnn(C2CCCN(CCCNCC3CC3)C2)c1 | 262.401 | 77.1487 | 1.9097 | 4 | 1 |
COC[C@@H]1C[C@@H]1CNC[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1CO | 2,086,804,033 | PDGSODGUBIOAKZ-XDSHMYFISA-N | 253.386 | 1.513 | 0 | 10 | CDAE | null | COC[C@@H]1C[C@@H]1CNC[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1CO | true | CCCC1CC1CCCC1C2CCC(C2)C1CC | C1CC1CNCC1CC2CCC1C2 | 253.386 | 71.2395 | 1.5131 | 3 | 2 |
C1C[C@@H]2CNC[C@]2(c2nc(C3C[C@@H]4C[C@H]4C3)no2)O1 | 2,134,995,539 | AOTNBPTXCMZWMU-CITXGKJTSA-N | 261.325 | 1.418 | 0 | 10 | CDAE | null | C1C[C@@H]2CNC[C@]2(c2nc(C3C[C@@H]4C[C@H]4C3)no2)O1 | true | C1CC2CCCC2(C2CCC(C3CC4CC4C3)C2)C1 | C1CC2CNCC2(c2nc(C3CC4CC4C3)no2)O1 | 261.325 | 66.4767 | 1.4181 | 5 | 1 |
CO[C@H](C)[C@H](N)C(=O)NCc1ccccc1C(C)C | 1,972,238,386 | CEFXWHYJWDGQNG-RISCZKNCSA-N | 264.369 | 1.788 | 0 | 10 | CDAE | null | CO[C@H](C)[C@H](N)C(=O)NCc1ccccc1C(C)C | true | CCC(C)C(C)C(C)CCC1CCCCC1C(C)C | c1ccccc1 | 264.369 | 76.8241 | 1.7884 | 3 | 2 |
CCC(=O)CNC(=O)C[C@H](NC(C)=O)c1ccccc1 | 345,587,462 | JCXAJGSSCVXGJR-AWEZNQCLSA-N | 276.336 | 1.349 | 0 | 10 | CDAE | null | CCC(=O)CNC(=O)C[C@H](NC(C)=O)c1ccccc1 | true | CCC(C)CCC(C)CC(CC(C)C)C1CCCCC1 | c1ccccc1 | 276.336 | 75.9244 | 1.3492 | 3 | 2 |
C[C@H](N)[C@H]1CCN(S(=O)(=O)CCC(C)(C)C2CC2)C1 | 717,969,576 | SUFLXKXXSYHGSH-RYUDHWBXSA-N | 288.457 | 1.812 | 0 | 10 | CDAE | null | C[C@H](N)[C@H]1CCN(S(=O)(=O)CCC(C)(C)C2CC2)C1 | true | CC(C)C1CCC(C(C)(C)CCC(C)(C)C2CC2)C1 | O=S(=O)(CCCC1CC1)N1CCCC1 | 288.457 | 78.2382 | 1.8116 | 3 | 1 |
CN(C)CCC1CN(CC2(CO)CC(C)(C)C2)C1 | 2,056,595,212 | PJVOXQPTHLJXLN-UHFFFAOYSA-N | 254.418 | 1.669 | 0 | 10 | CDAE | null | CN(C)CCC1CN(CC2(CO)CC(C)(C)C2)C1 | true | CCC1(CC2CC(CCC(C)C)C2)CC(C)(C)C1 | C1CC(CN2CCC2)C1 | 254.418 | 75.6348 | 1.6686 | 3 | 1 |
C[C@@H]1SCCC[C@H]1N(C)C(=O)[C@H]1COC[C@@H](C)N1 | 2,076,678,885 | GHMPKZRADVXIGU-WRWGMCAJSA-N | 272.414 | 1.106 | 0 | 10 | CDAE | null | C[C@@H]1COC[C@H](C(=O)N(C)[C@@H]2CCCS[C@H]2C)N1 | false | CC1CCCC(C(C)C(C)C2CCCCC2C)C1 | O=C(NC1CCCSC1)C1COCCN1 | 272.414 | 74.9167 | 1.1058 | 4 | 1 |
CCCN[C@H](c1ccncc1F)C(O)(COC)COC | 2,148,316,763 | FHINCEJCPGZAGQ-CYBMUJFWSA-N | 286.347 | 1.285 | 0 | 10 | CDAE | null | CCCN[C@H](c1ccncc1F)C(O)(COC)COC | true | CCCCC(C1CCCCC1C)C(C)(CCC)CCC | c1ccncc1 | 286.347 | 73.9315 | 1.2853 | 5 | 2 |
CCCC1([C@@H](CN)N2CCN(C)[C@@H]3C[C@@H]32)CCC1 | 2,309,390,138 | GMLHSIGHPARIFO-HZSPNIEDSA-N | 251.418 | 1.672 | 0 | 10 | CDAE | null | CCCC1([C@@H](CN)N2CCN(C)[C@@H]3C[C@@H]32)CCC1 | true | CCCC1(C(CC)C2CCC(C)C3CC32)CCC1 | C1CC(CN2CCNC3CC32)C1 | 251.418 | 75.5634 | 1.6724 | 3 | 1 |
CC[C@H]1CCOC[C@]1(C(=O)O)N(CC)CC(C)(C)O | 2,350,374,513 | ITCDNTOEEKXVAC-FZMZJTMJSA-N | 273.373 | 1.349 | 0 | 10 | CDAE | null | CC[C@H]1CCOC[C@]1(C(=O)O)N(CC)CC(C)(C)O | true | CCC1CCCCC1(C(C)C)C(CC)CC(C)(C)C | C1CCOCC1 | 273.373 | 73.1286 | 1.3491 | 4 | 2 |
Cn1cc(-c2nc(-c3nc(C4(N)CC4)no3)cs2)cn1 | 905,319,695 | VZDHQEHXFCOPSQ-UHFFFAOYSA-N | 288.336 | 1.541 | 0 | 10 | CDAE | null | Cn1cc(-c2nc(-c3nc(C4(N)CC4)no3)cs2)cn1 | true | CC1CCC(C2CCC(C3CCC(C4(C)CC4)C3)C2)C1 | c1n[nH]cc1-c1nc(-c2nc(C3CC3)no2)cs1 | 288.336 | 72.7074 | 1.5414 | 8 | 1 |
CCNCC1(CN2CC(C)(C)OC[C@H]2C)CCOCC1 | 2,284,123,472 | BGSKLNASAZYARQ-CQSZACIVSA-N | 284.444 | 1.892 | 0 | 10 | CDAE | null | CCNCC1(CN2CC(C)(C)OC[C@H]2C)CCOCC1 | true | CCCCC1(CC2CC(C)(C)CCC2C)CCCCC1 | C1CC(CN2CCOCC2)CCO1 | 284.444 | 82.0957 | 1.892 | 4 | 1 |
N[C@@H]1C[C@H]2CC[C@@H]1C[C@H]2N1CCn2ncc(Cl)c2C1 | 2,334,430,128 | LTXSEUSSRRHZMB-FPQZTECRSA-N | 280.803 | 1.868 | 0 | 10 | CDAE | null | N[C@@H]1C[C@H]2CC[C@@H]1C[C@H]2N1CCn2ncc(Cl)c2C1 | true | CC1CC2CCC1CC2C1CCC2CCC(C)C2C1 | c1cc2n(n1)CCN(C1CC3CCC1CC3)C2 | 280.803 | 74.8584 | 1.868 | 4 | 1 |
CCC/C=C\[C@@H](O)C(=O)Nc1cncnc1-n1cccn1 | 911,970,314 | OQGRJCQMWRCSCB-TXNVCOODSA-N | 287.323 | 1.318 | 0 | 10 | CDAE | null | CCC/C=C\[C@@H](O)C(=O)Nc1cncnc1-n1cccn1 | true | CCCCCC(C)C(C)CC1CCCCC1C1CCCC1 | c1cnn(-c2ccncn2)c1 | 287.323 | 77.8385 | 1.318 | 6 | 2 |
CC1(C)CN(Cc2ncoc2CN)CC(C)(C)O1 | 2,033,940,212 | NSYVUVLKROEASS-UHFFFAOYSA-N | 253.346 | 1.523 | 0 | 10 | CDAE | null | CC1(C)CN(Cc2ncoc2CN)CC(C)(C)O1 | true | CCC1CCCC1CC1CC(C)(C)CC(C)(C)C1 | c1nc(CN2CCOCC2)co1 | 253.346 | 68.9144 | 1.5227 | 5 | 1 |
CSC(C)(C)CNC(=O)[C@H]1[C@H]2CC[C@H](C2)[C@H]1C(=O)O | 2,296,904,748 | URZIJQCBJKQRNR-ZRUFSTJUSA-N | 285.409 | 1.991 | 0 | 10 | CDAE | null | CSC(C)(C)CNC(=O)[C@H]1[C@H]2CC[C@H](C2)[C@H]1C(=O)O | true | CCC(C)(C)CCC(C)C1C2CCC(C2)C1C(C)C | C1CC2CCC1C2 | 285.409 | 76.0505 | 1.9911 | 3 | 2 |
COc1ccc(N2C[C@@H](CO)CC[C@H]2C)c(CN)n1 | 2,337,117,312 | AYAHURIYTHLIJD-MNOVXSKESA-N | 265.357 | 1.146 | 0 | 10 | CDAE | null | COc1ccc(N2C[C@@H](CO)CC[C@H]2C)c(CN)n1 | true | CCC1CCC(C2CC(CC)CCC2C)C(CC)C1 | c1cncc(N2CCCCC2)c1 | 265.357 | 75.2982 | 1.1461 | 5 | 2 |
C[C@@H]1O[C@]2(C(=O)N[C@H]3CC(C)(C)CC[C@H]3C)C[C@@]1(N)C2 | 2,280,657,122 | HJRMGFDAAHGEKR-APCWTUGXSA-N | 280.412 | 1.966 | 0 | 10 | CDAE | null | C[C@@H]1CCC(C)(C)C[C@@H]1NC(=O)[C@]12C[C@](N)(C1)[C@H](C)O2 | false | CC1CCC(C)(C)CC1CC(C)C12CC(C)C(C)(C1)C2 | O=C(NC1CCCCC1)C12CC(CO1)C2 | 280.412 | 78.1571 | 1.9662 | 3 | 2 |
COc1cc(OC)n(C[C@H](N)[C@H]2CC23CCC3)n1 | 2,256,435,444 | LVBHITBANXFYME-ZJUUUORDSA-N | 251.33 | 1.418 | 0 | 10 | CDAE | null | COc1cc(OC)n(C[C@H](N)[C@H]2CC23CCC3)n1 | true | CCC1CC(CC)C(CC(C)C2CC23CCC3)C1 | c1cnn(CCC2CC23CCC3)c1 | 251.33 | 67.6974 | 1.4178 | 5 | 1 |
Cc1c(C(=O)O)c(O)nc(=O)n1C[C@H]1C[C@H]1C(C)(C)C | 705,639,251 | PNPMUWMPYYAQJQ-RKDXNWHRSA-N | 280.324 | 1.638 | 0 | 10 | CDAE | null | Cc1c(C(=O)O)c(O)nc(=O)n1C[C@H]1C[C@H]1C(C)(C)C | true | CC(C)C1C(C)CC(C)C(CC2CC2C(C)(C)C)C1C | O=c1ncccn1CC1CC1 | 280.324 | 72.9101 | 1.63772 | 5 | 2 |
CC(C)N[C@@](CO)(CN(C)C[C@H]1CCN(C)C1)C1CC1 | 250,770,714 | SRNTUVSDGDCQFN-GOEBONIOSA-N | 283.46 | 1.009 | 0 | 10 | CDAE | null | CC(C)N[C@@](CO)(CN(C)C[C@H]1CCN(C)C1)C1CC1 | true | CCC(CC(C)C)(CC(C)CC1CCC(C)C1)C1CC1 | C(CC1CC1)NCC1CCNC1 | 283.46 | 83.9135 | 1.009 | 4 | 2 |
Cc1ncc(CNc2ncc(F)cc2CO)n1C | 2,040,025,079 | HVWLUFFZNWVPPE-UHFFFAOYSA-N | 250.277 | 1.367 | 0 | 10 | CDAE | null | Cc1ncc(CNc2ncc(F)cc2CO)n1C | true | CCC1CC(C)CCC1CCC1CCC(C)C1C | c1ccc(NCc2cnc[nH]2)nc1 | 250.277 | 65.3895 | 1.36702 | 5 | 2 |
O=C(c1cc2n(n1)CCC2)N1CC[C@@]2(C1)CC2(F)F | 650,912,459 | KTAVARUXISFYDK-LBPRGKRZSA-N | 267.279 | 1.701 | 0 | 10 | CDAE | null | O=C(c1cc2n(n1)CCC2)N1CC[C@@]2(C1)CC2(F)F | true | CC(C1CC2CCCC2C1)C1CCC2(C1)CC2(C)C | O=C(c1cc2n(n1)CCC2)N1CCC2(CC2)C1 | 267.279 | 63.0655 | 1.7006 | 3 | 0 |
C[C@@H](NCCN(C)C(=O)[C@@H]1C[C@H]1C)c1ncccn1 | 1,481,265,836 | FQSGGUXEESZELL-IJLUTSLNSA-N | 262.357 | 1.242 | 0 | 10 | CDAE | null | C[C@@H]1C[C@H]1C(=O)N(C)CCN[C@H](C)c1ncccn1 | false | CC(CCCC(C)C(C)C1CC1C)C1CCCCC1 | O=C(NCCNCc1ncccn1)C1CC1 | 262.357 | 73.3577 | 1.2416 | 4 | 1 |
Cn1cc(NC(=O)N2C[C@H]3CC[C@@](CN)(C3)C2)cn1 | 2,120,409,470 | FLGDEQVZOUOLQQ-GWCFXTLKSA-N | 263.345 | 1.013 | 0 | 10 | CDAE | null | Cn1cc(NC(=O)N2C[C@H]3CC[C@@](CN)(C3)C2)cn1 | true | CCC12CCC(CC(C(C)CC3CCC(C)C3)C1)C2 | O=C(Nc1cn[nH]c1)N1CC2CCC(C2)C1 | 263.345 | 72.6281 | 1.0128 | 4 | 2 |
CC[C@@H]1CN([C@H](CO)[C@@H](N)C(C)(C)C)[C@H](CC)CO1 | 403,795,137 | JLJNCFBSPBFSMW-AAVRWANBSA-N | 272.433 | 1.61 | 0 | 10 | CDAE | null | CC[C@@H]1CN([C@H](CO)[C@@H](N)C(C)(C)C)[C@H](CC)CO1 | true | CCC1CCC(CC)C(C(CC)C(C)C(C)(C)C)C1 | C1COCCN1 | 272.433 | 79.1202 | 1.6101 | 4 | 2 |
CN[C@@H]1C[C@@H]2C[C@H]1C[C@]2(O)c1nc(C)c2n1CCC2 | 2,330,884,615 | HKCKUUXECMHOHQ-UUIJZJDISA-N | 261.369 | 1.343 | 0 | 10 | CDAE | null | CN[C@@H]1C[C@@H]2C[C@H]1C[C@]2(O)c1nc(C)c2n1CCC2 | true | CCC1CC2CC1CC2(C)C1CC(C)C2CCCC21 | c1nc(C2CC3CCC2C3)n2c1CCC2 | 261.369 | 72.8605 | 1.34322 | 4 | 2 |
CC(=O)CCCC(=O)N1CCC[C@H]1C(=O)OC(C)C | 547,798,208 | GWFRONKMRIDRGH-LBPRGKRZSA-N | 269.341 | 1.688 | 0 | 10 | CDAE | null | CC(=O)CCCC(=O)N1CCC[C@H]1C(=O)OC(C)C | true | CC(C)CCCC(C)C1CCCC1C(C)CC(C)C | C1CCNC1 | 269.341 | 70.495 | 1.6883 | 4 | 0 |
CO[C@@H](CN)CCOC[C@H](O)c1ccccc1F | 2,050,490,990 | AGEJLPRLRDGRBA-MFKMUULPSA-N | 257.305 | 1.24 | 0 | 10 | CDAE | null | CO[C@@H](CN)CCOC[C@H](O)c1ccccc1F | true | CCC(CC)CCCCC(C)C1CCCCC1C | c1ccccc1 | 257.305 | 66.6472 | 1.2395 | 4 | 2 |
C[C@@H](NC(=O)CCc1ccc(O)cc1)c1cn(C)nn1 | 928,845,157 | IKWHAGUQSBXIRX-SNVBAGLBSA-N | 274.324 | 1.331 | 0 | 10 | CDAE | null | C[C@@H](NC(=O)CCc1ccc(O)cc1)c1cn(C)nn1 | true | CC1CCC(CCC(C)CC(C)C2CCC(C)C2)CC1 | O=C(CCc1ccccc1)NCc1c[nH]nn1 | 274.324 | 73.9885 | 1.3307 | 5 | 2 |
C[C@@H]1OCCN(Cc2c[nH]c3ncccc23)[C@H]1C(=O)O | 328,100,031 | HDEMSPOYFOMKQU-JOYOIKCWSA-N | 275.308 | 1.237 | 0 | 10 | CDAE | null | C[C@@H]1OCCN(Cc2c[nH]c3ncccc23)[C@H]1C(=O)O | true | CC(C)C1C(C)CCCC1CC1CCC2CCCCC21 | c1cnc2[nH]cc(CN3CCOCC3)c2c1 | 275.308 | 73.3415 | 1.2368 | 4 | 2 |
C[C@@H]1CCN(Cc2ccccc2C(=O)O)C[C@]1(C)O | 1,140,498,024 | DJCYRBFADOZMCS-ABAIWWIYSA-N | 263.337 | 1.978 | 0 | 10 | CDAE | null | C[C@@H]1CCN(Cc2ccccc2C(=O)O)C[C@]1(C)O | true | CC(C)C1CCCCC1CC1CCC(C)C(C)(C)C1 | c1ccc(CN2CCCCC2)cc1 | 263.337 | 73.0831 | 1.9776 | 3 | 2 |
CC(C)O[C@@H]1CCC[C@@H]1N1CCN=C2NC=NC=C21 | 2,344,806,934 | NXOLAPXANGEDSL-WCQYABFASA-N | 262.357 | 1.52 | 0 | 10 | CDAE | null | CC(C)O[C@@H]1CCC[C@@H]1N1CCN=C2NC=NC=C21 | true | CC(C)CC1CCCC1C1CCCC2CCCCC21 | C1=NC=C2C(=NCCN2C2CCCC2)N1 | 262.357 | 76.3667 | 1.5195 | 5 | 1 |
O=C(O)[C@@H]1C[C@@H]2C[C@H](C1)CN(C[C@@]1(F)CCOC1)C2 | 2,271,030,381 | MDMOSCHZBJBADV-SFTQSGBHSA-N | 271.332 | 1.548 | 0 | 10 | CDAE | null | O=C(O)[C@H]1C[C@H]2C[C@@H](C1)CN(C[C@@]1(F)CCOC1)C2 | false | CC(C)C1CC2CC(CC(CC3(C)CCCC3)C2)C1 | C1CC2CC(C1)CN(CC1CCOC1)C2 | 271.332 | 67.6718 | 1.5477 | 3 | 1 |
NC[C@H]1CCN(C[C@@H]2CC(F)(F)CO2)C2(CC2)C1 | 2,048,574,621 | ZIXASQSQCRWEEA-QWRGUYRKSA-N | 260.328 | 1.614 | 0 | 10 | CDAE | null | NC[C@H]1CCN(C[C@@H]2CC(F)(F)CO2)C2(CC2)C1 | true | CCC1CCC(CC2CCC(C)(C)C2)C2(CC2)C1 | C1COC(CN2CCCCC23CC3)C1 | 260.328 | 64.6204 | 1.6139 | 3 | 1 |
Cc1nc(CN(C)[C@H](C)CNC(=O)C(F)F)c(C)o1 | 1,377,977,796 | DKPLKRQUUHTJFX-SSDOTTSWSA-N | 275.299 | 1.493 | 0 | 10 | CDAE | null | Cc1nc(CN(C)[C@H](C)CNC(=O)C(F)F)c(C)o1 | true | CC1CC(C)C(CC(C)C(C)CCC(C)C(C)C)C1 | c1cocn1 | 275.299 | 65.9197 | 1.49304 | 4 | 1 |
CC(C)(C[C@@H](O)[C@H]1CC(F)(F)CCN1)CS(C)(=O)=O | 2,098,147,065 | LFHFEBJZZFGMDB-NXEZZACHSA-N | 299.383 | 1.196 | 0 | 10 | CDAE | null | CC(C)(C[C@@H](O)[C@H]1CC(F)(F)CCN1)CS(C)(=O)=O | true | CC(CC(C)(C)CC(C)(C)C)C1CCCC(C)(C)C1 | C1CCNCC1 | 299.383 | 70.0873 | 1.1955 | 4 | 2 |
Nc1cnc(N2CCC[C@@H]2CO)c(Br)c1 | 86,481,015 | HRDKKXYSGFFOPQ-MRVPVSSYSA-N | 272.146 | 1.387 | 0 | 10 | CDAE | null | Nc1cnc(N2CCC[C@@H]2CO)c(Br)c1 | true | CCC1CCCC1C1CCC(C)CC1C | c1ccc(N2CCCC2)nc1 | 272.146 | 63.8032 | 1.3874 | 4 | 2 |
CCc1cccc([C@](C)(OCC(=O)O)[C@@H](C)N)c1 | 2,261,741,331 | GOHKNTKZQZYLFE-QMTHXVAHSA-N | 251.326 | 1.913 | 0 | 10 | CDAE | null | CCc1cccc([C@](C)(OCC(=O)O)[C@@H](C)N)c1 | true | CCC1CCCC(C(C)(CCC(C)C)C(C)C)C1 | c1ccccc1 | 251.326 | 70.4092 | 1.9126 | 3 | 2 |
CCOC(=O)[C@H](O)CNc1ccc2c(c1)CCCC2 | 404,658,229 | USMNVCLLVDXYRT-CQSZACIVSA-N | 263.337 | 1.901 | 0 | 10 | CDAE | null | CCOC(=O)[C@H](O)CNc1ccc2c(c1)CCCC2 | true | CCCC(C)C(C)CCC1CCC2CCCCC2C1 | c1ccc2c(c1)CCCC2 | 263.337 | 74.2135 | 1.9013 | 4 | 2 |
C[C@H]1CCN(S(=O)(=O)CCC(F)(F)F)C[C@H]1F | 671,181,034 | RLJSCOYAHPIIDL-JGVFFNPUSA-N | 277.283 | 1.949 | 0 | 10 | CDAE | null | C[C@H]1CCN(S(=O)(=O)CCC(F)(F)F)C[C@H]1F | true | CC1CCC(C(C)(C)CCC(C)(C)C)CC1C | C1CCNCC1 | 277.283 | 54.7088 | 1.9485 | 2 | 0 |
NNc1nc(C2CC2)cc(N2CC[C@@H](O)C23CCC3)n1 | 1,914,420,979 | JMZWVVYPDLUAQQ-LLVKDONJSA-N | 275.356 | 1.133 | 0 | 10 | CDAE | null | NNc1nc(C2CC2)cc(N2CC[C@@H](O)C23CCC3)n1 | true | CCC1CC(C2CC2)CC(C2CCC(C)C23CCC3)C1 | c1nc(C2CC2)cc(N2CCCC23CCC3)n1 | 275.356 | 76.3689 | 1.1333 | 6 | 3 |
C[C@@H]1C[C@H](N[C@H]2CN(C3CC3)C[C@H]2O)CCS1 | 1,950,796,739 | FWSOBUNTZGBZSG-VCDKRKBESA-N | 256.415 | 1.068 | 0 | 10 | CDAE | null | C[C@@H]1C[C@H](N[C@H]2CN(C3CC3)C[C@H]2O)CCS1 | true | CC1CCCC(CC2CC(C3CC3)CC2C)C1 | C1CC(NC2CCN(C3CC3)C2)CCS1 | 256.415 | 72.4675 | 1.0676 | 4 | 2 |
CC(C)(C)OC(=O)NC1CC(N[C@@H]2[C@H]3COCC[C@H]32)C1 | 2,297,113,646 | UTKVUTTXLCPGRB-JCXRDGCHSA-N | 282.384 | 1.667 | 0 | 10 | CDAE | null | CC(C)(C)OC(=O)NC1CC(N[C@H]2[C@@H]3CCOC[C@@H]32)C1 | false | CC(CC1CC(CC2C3CCCCC32)C1)CC(C)(C)C | C1CC(NC2C3CCOCC32)C1 | 282.384 | 75.5194 | 1.6666 | 4 | 2 |
CN(Cc1cccn2nccc12)[C@H]1CCNCC12CC2 | 2,186,047,718 | RUJNCEZJYOZZQO-HNNXBMFYSA-N | 270.38 | 1.908 | 0 | 10 | CDAE | null | CN(Cc1cccn2nccc12)[C@H]1CCNCC12CC2 | true | CC(CC1CCCC2CCCC21)C1CCCCC12CC2 | c1cc(CNC2CCNCC23CC3)c2ccnn2c1 | 270.38 | 79.6007 | 1.9082 | 4 | 1 |
COC(=O)[C@@H]1C[C@@H]1CNC(=O)c1ccc2nsnc2c1 | 895,001,918 | XOKWHOMSXTWEHH-RKDXNWHRSA-N | 291.332 | 1.23 | 0 | 10 | CDAE | null | COC(=O)[C@@H]1C[C@@H]1CNC(=O)c1ccc2nsnc2c1 | true | CCC(C)C1CC1CCC(C)C1CCC2CCCC2C1 | O=C(NCC1CC1)c1ccc2nsnc2c1 | 291.332 | 73.3612 | 1.2302 | 6 | 1 |
CN[C@H](CS[C@H]1CC[C@H]1O)c1scnc1C | 2,245,941,945 | RMKPMZSBHHAMNE-BBBLOLIVSA-N | 258.412 | 1.969 | 0 | 10 | CDAE | null | CN[C@H](CS[C@H]1CC[C@H]1O)c1scnc1C | true | CCC(CCC1CCC1C)C1CCCC1C | c1ncc(CCSC2CCC2)s1 | 258.412 | 70.1385 | 1.96852 | 5 | 2 |
C[C@H]1CC[C@@H](CN(C)C(=O)[C@H]2CCCN2C2CNC2)C1 | 2,287,411,070 | PINNYJNTIOFUGC-GZBFAFLISA-N | 279.428 | 1.317 | 0 | 10 | CDAE | null | C[C@H]1CC[C@@H](CN(C)C(=O)[C@H]2CCCN2C2CNC2)C1 | true | CC1CCC(CC(C)C(C)C2CCCC2C2CCC2)C1 | O=C(NCC1CCCC1)C1CCCN1C1CNC1 | 279.428 | 80.5277 | 1.3172 | 3 | 1 |
COC(C)(C)[C@H](N)CCN1CCC(F)(F)[C@H]1C | 2,004,631,336 | BHPZOMHQOSGCNL-NXEZZACHSA-N | 250.333 | 1.858 | 0 | 10 | CDAE | null | COC(C)(C)[C@H](N)CCN1CCC(F)(F)[C@H]1C | true | CCC(C)(C)C(C)CCC1CCC(C)(C)C1C | C1CCNC1 | 250.333 | 64.2794 | 1.8583 | 3 | 1 |
C[C@@]1(C(=O)N2CCCC[C@H]2C2CCOCC2)CCNC1 | 2,171,633,274 | YORMIBZOLPXDRK-GOEBONIOSA-N | 280.412 | 1.794 | 0 | 10 | CDAE | null | C[C@@]1(C(=O)N2CCCC[C@H]2C2CCOCC2)CCNC1 | true | CC(C1CCCCC1C1CCCCC1)C1(C)CCCC1 | O=C(C1CCNC1)N1CCCCC1C1CCOCC1 | 280.412 | 78.4887 | 1.7937 | 3 | 1 |
C[C@@H]1CC(C)(C)C[C@@H]1NC[C@H](O)c1ccnn1C | 922,972,936 | CKTGEWAWCIQHNN-MDZLAQPJSA-N | 251.374 | 1.868 | 0 | 10 | CDAE | null | C[C@@H]1CC(C)(C)C[C@@H]1NC[C@H](O)c1ccnn1C | true | CC1CC(C)(C)CC1CCC(C)C1CCCC1C | c1cc(CCNC2CCCC2)[nH]n1 | 251.374 | 72.1375 | 1.8678 | 4 | 2 |
CNC1(C(=O)N[C@H]2CC[C@]3(CCCOC3)C2)CCCC1 | 2,185,132,004 | FLALHEROESVLDB-DZGCQCFKSA-N | 280.412 | 1.984 | 0 | 10 | CDAE | null | CNC1(C(=O)N[C@H]2CC[C@]3(CCCOC3)C2)CCCC1 | true | CCC1(C(C)CC2CCC3(CCCCC3)C2)CCCC1 | O=C(NC1CCC2(CCCOC2)C1)C1CCCC1 | 280.412 | 78.5264 | 1.9841 | 3 | 2 |
CCCCC[C@@](C)(O)N1CCC[C@@H]1C(=O)NCC | 2,322,954,982 | LAYBAVWMWSDMEJ-TZMCWYRMSA-N | 256.39 | 1.876 | 0 | 10 | CDAE | null | CCCCC[C@@](C)(O)N1CCC[C@@H]1C(=O)NCC | true | CCCCCC(C)(C)C1CCCC1C(C)CCC | C1CCNC1 | 256.39 | 73.1775 | 1.8757 | 3 | 2 |
NC[C@@H]1C[C@H]1CC(=O)NC1(CC(F)(F)F)CC1 | 2,299,328,279 | MCGBFXDZCZPNTC-YUMQZZPRSA-N | 250.264 | 1.573 | 0 | 10 | CDAE | null | NC[C@@H]1C[C@H]1CC(=O)NC1(CC(F)(F)F)CC1 | true | CCC1CC1CC(C)CC1(CC(C)(C)C)CC1 | O=C(CC1CC1)NC1CC1 | 250.264 | 56.0481 | 1.5725 | 2 | 2 |
O=C(/C=C\COc1ccccc1)NCCn1cccn1 | 1,583,183,412 | PLIPASJRIINACN-YWEYNIOJSA-N | 271.32 | 1.635 | 0 | 10 | CDAE | null | O=C(/C=C\COc1ccccc1)NCCn1cccn1 | true | CC(CCCC1CCCC1)CCCCC1CCCCC1 | O=C(C=CCOc1ccccc1)NCCn1cccn1 | 271.32 | 76.3137 | 1.6345 | 4 | 1 |
CCC[C@@](NC[C@H](O)COC)(C(=O)O)C1CCC1 | 2,324,872,886 | OHCTZVZLWVTBNU-AAEUAGOBSA-N | 259.346 | 1.007 | 0 | 10 | CDAE | null | CCC[C@@](NC[C@H](O)COC)(C(=O)O)C1CCC1 | true | CCCC(C)CCC(CCC)(C(C)C)C1CCC1 | C1CCC1 | 259.346 | 68.5013 | 1.0069 | 4 | 3 |
CC[C@H](C)CNC(=O)N[C@@H](CN)Cc1ccccc1 | 2,095,765,323 | KMJFSWPKNIKLNQ-GXTWGEPZSA-N | 263.385 | 1.902 | 0 | 10 | CDAE | null | CC[C@H](C)CNC(=O)N[C@@H](CN)Cc1ccccc1 | true | CCC(C)CCC(C)CC(CC)CC1CCCCC1 | c1ccccc1 | 263.385 | 78.9778 | 1.9017 | 2 | 3 |
CC1(C)C[C@@]1(NC(=O)[C@@H]1C[C@]1(C)C(F)F)C(=O)O | 1,970,887,649 | HQVVNRMDZBHYDZ-HQDFOZKBSA-N | 261.268 | 1.647 | 0 | 10 | CDAE | null | CC1(C)C[C@@]1(NC(=O)[C@@H]1C[C@]1(C)C(F)F)C(=O)O | true | CC(CC1(C(C)C)CC1(C)C)C1CC1(C)C(C)C | O=C(NC1CC1)C1CC1 | 261.268 | 59.1255 | 1.6472 | 2 | 2 |
CCOc1ncnc(NCCOC2CCC2)c1N | 690,664,634 | MIAVTKOVSLDERX-UHFFFAOYSA-N | 252.318 | 1.439 | 0 | 10 | CDAE | null | CCOc1ncnc(NCCOC2CCC2)c1N | true | CCCC1CCCC(CCCCC2CCC2)C1C | c1cc(NCCOC2CCC2)ncn1 | 252.318 | 69.6941 | 1.4385 | 6 | 2 |
O=C(O)c1ccc(OCCOCC2CCNCC2)cn1 | 2,184,559,997 | VXLWGUNISFRTNZ-UHFFFAOYSA-N | 280.324 | 1.175 | 0 | 10 | CDAE | null | O=C(O)c1ccc(OCCOCC2CCNCC2)cn1 | true | CC(C)C1CCC(CCCCCC2CCCCC2)CC1 | c1cncc(OCCOCC2CCNCC2)c1 | 280.324 | 73.104 | 1.1748 | 5 | 2 |
Cn1ncc(Br)c1NC[C@@H]1C[C@@H]2NCC[C@@H]21 | 1,897,994,096 | FXXGIRZEORWFDL-XKSSXDPKSA-N | 285.189 | 1.593 | 0 | 10 | CDAE | null | Cn1ncc(Br)c1NC[C@@H]1C[C@@H]2NCC[C@H]12 | false | CC1CCC(C)C1CCC1CC2CCCC21 | c1cc(NCC2CC3NCCC23)[nH]n1 | 285.189 | 67.4024 | 1.5925 | 4 | 2 |
CCCS(=O)(=O)C[C@H](C)N1CC(C[C@H](C)C(=O)O)C1 | 2,121,933,081 | FPZQTTSTXBTZTK-QWRGUYRKSA-N | 291.413 | 1.242 | 0 | 10 | CDAE | null | CCCS(=O)(=O)C[C@H](C)N1CC(C[C@H](C)C(=O)O)C1 | true | CCCC(C)(C)CC(C)C1CC(CC(C)C(C)C)C1 | C1CNC1 | 291.413 | 74.8866 | 1.2423 | 4 | 1 |
O=C(O)c1csc(CNC(=O)c2cnccn2)c1 | 2,032,754,047 | JOOJVIPYQCQSMS-UHFFFAOYSA-N | 263.278 | 1.166 | 0 | 10 | CDAE | null | O=C(O)c1csc(CNC(=O)c2cnccn2)c1 | true | CC(C)C1CCC(CCC(C)C2CCCCC2)C1 | O=C(NCc1cccs1)c1cnccn1 | 263.278 | 64.4805 | 1.1663 | 5 | 2 |
Cc1nc([C@@H](O)C[C@]2(CN)C[C@H]3CC[C@H]2C3)nn1C | 2,231,805,348 | YCUQELLNEZBVMW-MNXVOIDGSA-N | 264.373 | 1.312 | 0 | 10 | CDAE | null | Cc1nc([C@@H](O)C[C@]2(CN)C[C@H]3CC[C@H]2C3)nn1C | true | CCC1(CC(C)C2CC(C)C(C)C2)CC2CCC1C2 | c1nc(CCC2CC3CCC2C3)n[nH]1 | 264.373 | 72.2522 | 1.31212 | 5 | 2 |
N=c1cc(Cl)nc(N(C[C@H]2CCCN2)C2CC2)[nH]1 | 2,053,526,422 | JQWFPFVSUPSPJT-MRVPVSSYSA-N | 267.764 | 1.263 | 0 | 10 | CDAE | null | N=c1cc(Cl)nc(N(C[C@H]2CCCN2)C2CC2)[nH]1 | true | CC1CC(C)CC(C(CC2CCCC2)C2CC2)C1 | N=c1ccnc(N(CC2CCCN2)C2CC2)[nH]1 | 267.764 | 70.8451 | 1.26337 | 4 | 3 |
c1ccc2c(c1)CCN2CCN[C@H]1C[C@H]2CC[C@H]1CN2 | 2,191,486,904 | OCIIECGCGARKPS-XHSDSOJGSA-N | 271.408 | 1.779 | 0 | 10 | CDAE | null | c1ccc2c(c1)CCN2CCN[C@H]1C[C@H]2CC[C@H]1CN2 | true | C1CCC2C(C1)CCC2CCCC1CC2CCC1CC2 | c1ccc2c(c1)CCN2CCNC1CC2CCC1CN2 | 271.408 | 83.2814 | 1.7792 | 3 | 2 |
CC[C@@H]1C[C@]1(NC(=O)[C@@H]1OC[C@@H]2CCCC[C@@H]21)C(=O)O | 2,233,203,665 | ORXQVHWLTWRCOX-VINAVUOLSA-N | 281.352 | 1.561 | 0 | 10 | CDAE | null | CC[C@@H]1C[C@]1(NC(=O)[C@@H]1OC[C@@H]2CCCC[C@@H]21)C(=O)O | true | CCC1CC1(CC(C)C1CCC2CCCCC21)C(C)C | O=C(NC1CC1)C1OCC2CCCCC21 | 281.352 | 72.0955 | 1.5611 | 3 | 2 |
C[C@H]1C(C)(C)C[C@@]1(CN)N1CCN(CCCF)CC1 | 2,340,653,073 | NFOWGCRFLCFETO-ZFWWWQNUSA-N | 271.424 | 1.727 | 0 | 10 | CDAE | null | C[C@H]1C(C)(C)C[C@@]1(CN)N1CCN(CCCF)CC1 | true | CCCCC1CCC(C2(CC)CC(C)(C)C2C)CC1 | C1CC(N2CCNCC2)C1 | 271.424 | 77.9524 | 1.7271 | 3 | 1 |
CO[C@@H]([C@H](C)Nc1ncc(CN)s1)C(F)(F)F | 2,020,622,782 | ULNFEBWQZAEHHT-FSPLSTOPSA-N | 269.292 | 1.98 | 0 | 10 | CDAE | null | CO[C@@H]([C@H](C)Nc1ncc(CN)s1)C(F)(F)F | true | CCC1CCC(CC(C)C(CC)C(C)(C)C)C1 | c1cscn1 | 269.292 | 59.9421 | 1.9795 | 5 | 2 |
COC[C@@H](NC(=O)N(C)CCCCC(C)(F)F)C(=O)O | 2,201,602,331 | ATDILKKPIPLKAP-SECBINFHSA-N | 296.314 | 1.553 | 0 | 10 | CDAE | null | COC[C@@H](NC(=O)N(C)CCCCC(C)(F)F)C(=O)O | true | CCCC(CC(C)C(C)CCCCC(C)(C)C)C(C)C | 296.314 | 68.9335 | 1.5529 | 3 | 2 | |
C[C@@H]1C[C@H](CC[C@H](O)[C@@H]2COC(C)(C)CN2)CO1 | 2,075,679,967 | DFWARGCJZXDERF-VOAKCMCISA-N | 257.374 | 1.32 | 0 | 10 | CDAE | null | C[C@@H]1C[C@H](CC[C@H](O)[C@@H]2COC(C)(C)CN2)CO1 | true | CC1CCC(CCC(C)C2CCC(C)(C)CC2)C1 | C(CC1CCOC1)CC1COCCN1 | 257.374 | 70.5835 | 1.3195 | 4 | 2 |
CN[C@](CN(C)[C@H]1CC[C@H]1C1CCC1)(C(=O)O)C1CC1 | 2,191,827,338 | TUOFUEXGIOHXQU-DZKIICNBSA-N | 280.412 | 1.95 | 0 | 10 | CDAE | null | CN[C@](CN(C)[C@H]1CC[C@H]1C1CCC1)(C(=O)O)C1CC1 | true | CCC(CC(C)C1CCC1C1CCC1)(C(C)C)C1CC1 | C1CC(C2CCC2NCCC2CC2)C1 | 280.412 | 78.6335 | 1.9497 | 3 | 2 |
C[C@H](CC(=O)O)CC(=O)N(CCO)c1ccccc1 | 714,411,274 | RPGWHSIKJSPTBE-NSHDSACASA-N | 265.309 | 1.513 | 0 | 10 | CDAE | null | C[C@H](CC(=O)O)CC(=O)N(CCO)c1ccccc1 | true | CCCC(C(C)CC(C)CC(C)C)C1CCCCC1 | c1ccccc1 | 265.309 | 71.9146 | 1.5128 | 3 | 2 |
CCC[C@H](C)C[C@@H](NCC)[C@@H](O)c1nnn(C)n1 | 2,030,738,320 | BITZZXLGQLJGKT-HBNTYKKESA-N | 255.366 | 1.048 | 0 | 10 | CDAE | null | CCC[C@H](C)C[C@@H](NCC)[C@@H](O)c1nnn(C)n1 | true | CCCC(C)CC(CCC)C(C)C1CCC(C)C1 | c1nn[nH]n1 | 255.366 | 69.9115 | 1.0479 | 6 | 2 |
CN[C@](CO)(CN(C)[C@H](C)[C@@H]1CCCCO1)C1(C)CC1 | 2,194,042,866 | XKJBNDGXQWRGMT-YCPHGPKFSA-N | 284.444 | 1.626 | 0 | 10 | CDAE | null | CN[C@](CO)(CN(C)[C@H](C)[C@@H]1CCCCO1)C1(C)CC1 | true | CCC(CC)(CC(C)C(C)C1CCCCC1)C1(C)CC1 | C1CCC(CNCCC2CC2)OC1 | 284.444 | 81.9005 | 1.6264 | 4 | 2 |
C[C@@](O)(C(=O)c1cccc(F)c1F)c1ccncn1 | 2,091,051,932 | FHTGMLVUTZDJKB-ZDUSSCGKSA-N | 264.231 | 1.845 | 0 | 10 | CDAE | null | C[C@@](O)(C(=O)c1cccc(F)c1F)c1ccncn1 | true | CC1CCCC(C(C)C(C)(C)C2CCCCC2)C1C | O=C(Cc1ccncn1)c1ccccc1 | 264.231 | 62.2913 | 1.8452 | 4 | 1 |
CO[C@@H]1C[C@H](O)[C@H](N(C)C[C@H]2C[C@H]3CC[C@H]2C3)[C@H]1OC | 2,166,073,072 | YTEGVXGWLSYMTI-OLHNTFIZSA-N | 283.412 | 1.518 | 0 | 10 | CDAE | null | CO[C@@H]1[C@@H](N(C)C[C@H]2C[C@H]3CC[C@H]2C3)[C@@H](O)C[C@H]1OC | false | CCC1CC(C)C(C(C)CC2CC3CCC2C3)C1CC | C1CCC(NCC2CC3CCC2C3)C1 | 283.412 | 77.5738 | 1.5176 | 4 | 1 |
CCC(=O)N[C@H]1C[C@@H](NC(=O)CCc2cncc(F)c2)C1 | 1,454,353,167 | BESPMEWUKZBIPP-BETUJISGSA-N | 293.342 | 1.327 | 0 | 10 | CDAE | null | CCC(=O)N[C@H]1C[C@@H](NC(=O)CCc2cncc(F)c2)C1 | true | CCC(C)CC1CC(CC(C)CCC2CCCC(C)C2)C1 | O=C(CCc1cccnc1)NC1CCC1 | 293.342 | 75.9024 | 1.3267 | 3 | 2 |
COC[C@H](C)CC[C@@H](N)Cc1c(C)nn(C)c1C | 2,067,308,618 | KXWZKVKCATYHNA-ZWNOBZJWSA-N | 253.39 | 1.969 | 0 | 10 | CDAE | null | COC[C@H](C)CC[C@@H](N)Cc1c(C)nn(C)c1C | true | CCCC(C)CCC(C)CC1C(C)CC(C)C1C | c1cn[nH]c1 | 253.39 | 74.6354 | 1.96944 | 4 | 1 |
CCC(CC)NC(=O)[C@H](C)N1CCCC[C@@H]1C(N)=S | 79,824,418 | RGFBMJLGICHGCF-CMPLNLGQSA-N | 285.457 | 1.82 | 0 | 10 | CDAE | null | CCC(CC)NC(=O)[C@H](C)N1CCCC[C@@H]1C(N)=S | true | CCC(CC)CC(C)C(C)C1CCCCC1C(C)C | C1CCNCC1 | 285.457 | 83.1051 | 1.8203 | 3 | 2 |
O=C(CCC(=O)c1ccc(Cl)cn1)NCc1cnn[nH]1 | 681,121,651 | WCCWTIBZUDIACY-UHFFFAOYSA-N | 293.714 | 1.132 | 0 | 10 | CDAE | null | O=C(CCC(=O)c1ccc(Cl)cn1)NCc1cnn[nH]1 | true | CC(CCC1CCCC1)CCC(C)C1CCC(C)CC1 | O=C(CCC(=O)c1ccccn1)NCc1cnn[nH]1 | 293.714 | 71.0409 | 1.1324 | 5 | 2 |
CC(C)C[C@H](C)N(C)[C@](C)(C(=O)O)c1ncnn1C | 2,347,352,790 | KUMCPKJWNCVOTR-GWCFXTLKSA-N | 268.361 | 1.481 | 0 | 10 | CDAE | null | CC(C)C[C@H](C)N(C)[C@](C)(C(=O)O)c1ncnn1C | true | CC(C)CC(C)C(C)C(C)(C(C)C)C1CCCC1C | c1nc[nH]n1 | 268.361 | 72.6708 | 1.4813 | 5 | 1 |
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