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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
COC(=O)[C@@H]1C[C@@H]1[C@H](C)N[C@H]1C[C@@H](OC)C12CCC2 | 594,946,231 | MWHDMVUNYJUSSZ-CKIKVBCHSA-N | 267.369 | 1.731 | 0 | 10 | CDAE | null | COC(=O)[C@@H]1C[C@@H]1[C@H](C)N[C@H]1C[C@@H](OC)C12CCC2 | true | CCC(C)C1CC1C(C)CC1CC(CC)C12CCC2 | C1CC2(C1)CCC2NCC1CC1 | 267.369 | 71.6967 | 1.7312 | 4 | 1 |
CC(C)C[C@@H]1NC(=O)[C@H](C)N([C@@H](C)c2nccs2)C1=O | 86,421,302 | BTRNAYQTOMQNQU-DCAQKATOSA-N | 295.408 | 1.966 | 0 | 10 | CDAE | null | CC(C)C[C@@H]1NC(=O)[C@H](C)N([C@@H](C)c2nccs2)C1=O | true | CC(C)CC1CC(C)C(C)C(C(C)C2CCCC2)C1C | O=C1CN(Cc2nccs2)C(=O)CN1 | 295.408 | 78.2227 | 1.9657 | 4 | 1 |
CCN(C(=O)[C@]1(N)CCC[C@@H]1C)[C@H](C)CC(=O)O | 2,032,123,543 | RLRIDNCGKVUXEZ-CWSCBRNRSA-N | 256.346 | 1.216 | 0 | 10 | CDAE | null | CCN(C(=O)[C@]1(N)CCC[C@@H]1C)[C@H](C)CC(=O)O | true | CCC(C(C)CC(C)C)C(C)C1(C)CCCC1C | C1CCCC1 | 256.346 | 69.0352 | 1.2156 | 3 | 2 |
CN[C@@H](Cc1nc(C)cs1)[C@H]1CCCCS1(=O)=O | 228,876,052 | DGGMHAKYIBHNTF-WDEREUQCSA-N | 288.438 | 1.549 | 0 | 10 | CDAE | null | CN[C@@H](Cc1nc(C)cs1)[C@H]1CCCCS1(=O)=O | true | CCC(CC1CCC(C)C1)C1CCCCC1(C)C | O=S1(=O)CCCCC1CCc1nccs1 | 288.438 | 74.8285 | 1.54932 | 5 | 1 |
N=C(NO)C1CC(O)(CN2CCC[C@@H]2c2cccs2)C1 | 2,169,961,159 | IIMQFNOCRDYPGS-IQLKVPPVSA-N | 295.408 | 1.982 | 0 | 10 | CDAE | null | N=C(NO)C1CC(O)(CN2CCC[C@@H]2c2cccs2)C1 | true | CCC(C)C1CC(C)(CC2CCCC2C2CCCC2)C1 | c1csc(C2CCCN2CC2CCC2)c1 | 295.408 | 78.1897 | 1.98217 | 5 | 4 |
CCC1(C(=O)N[C@@H](C)CCCNC(=O)c2cn[nH]c2)CC1 | 1,679,472,675 | GBZOPIGFEXBGMF-NSHDSACASA-N | 292.383 | 1.615 | 0 | 10 | CDAE | null | CCC1(C(=O)N[C@@H](C)CCCNC(=O)c2cn[nH]c2)CC1 | true | CCC1(C(C)CC(C)CCCCC(C)C2CCCC2)CC1 | O=C(NCCCCNC(=O)C1CC1)c1cn[nH]c1 | 292.383 | 79.7176 | 1.6146 | 3 | 3 |
C[C@H]1[C@H](O)C[C@@H](C)CN1Cc1ccsc1C(=N)N | 2,263,128,646 | PBWMJVRPVVYGDK-WCABBAIRSA-N | 267.398 | 1.623 | 0 | 10 | CDAE | null | C[C@@H]1C[C@@H](O)[C@H](C)N(Cc2ccsc2C(=N)N)C1 | false | CC1CC(C)C(C)C(CC2CCCC2C(C)C)C1 | c1cc(CN2CCCCC2)cs1 | 267.398 | 74.9949 | 1.62337 | 4 | 3 |
CC1CC([C@H](CN)N2CCO[C@H](C(F)(F)F)C2)C1 | 2,043,241,997 | BDVXMLBMGOTIRJ-TVUZUIDESA-N | 266.307 | 1.623 | 0 | 10 | CDAE | null | CC1CC([C@H](CN)N2CCO[C@H](C(F)(F)F)C2)C1 | true | CCC(C1CC(C)C1)C1CCCC(C(C)(C)C)C1 | C1CC(CN2CCOCC2)C1 | 266.307 | 62.0984 | 1.6229 | 3 | 1 |
CCCn1cc(C(=O)N2CCN[C@@H](c3ccccc3)C2)nn1 | 654,478,449 | XSNZHSZFLBVDSL-CQSZACIVSA-N | 299.378 | 1.475 | 0 | 10 | CDAE | null | CCCn1cc(C(=O)N2CCN[C@@H](c3ccccc3)C2)nn1 | true | CCCC1CCC(C(C)C2CCCC(C3CCCCC3)C2)C1 | O=C(c1c[nH]nn1)N1CCNC(c2ccccc2)C1 | 299.378 | 83.4022 | 1.4748 | 5 | 1 |
CCC1(S(=O)(=O)NCC(C)(C)C(=O)OC)CC1 | 710,210,926 | QGXYMJVUEYPPSS-UHFFFAOYSA-N | 263.359 | 1.048 | 0 | 10 | CDAE | null | CCC1(S(=O)(=O)NCC(C)(C)C(=O)OC)CC1 | true | CCC(C)C(C)(C)CCC(C)(C)C1(CC)CC1 | C1CC1 | 263.359 | 64.9755 | 1.0476 | 4 | 1 |
CN(C[C@H]1CCCSC1)C(=O)[C@@H]1CNCCSC1 | 2,036,056,057 | CQQWFCWGMPLIBR-VXGBXAGGSA-N | 288.482 | 1.541 | 0 | 10 | CDAE | null | CN(C[C@H]1CCCSC1)C(=O)[C@@H]1CNCCSC1 | true | CC(CC1CCCCC1)C(C)C1CCCCCC1 | O=C(NCC1CCCSC1)C1CNCCSC1 | 288.482 | 81.3707 | 1.5406 | 4 | 1 |
CN1C[C@@H](CN2CCC(=O)Nc3ccccc32)CC1=O | 1,849,337,705 | NWAFGRFQMSDEQX-NSHDSACASA-N | 273.336 | 1.314 | 0 | 10 | CDAE | null | CN1C[C@@H](CN2CCC(=O)Nc3ccccc32)CC1=O | true | CC1CCC(CC2CC(C)C(C)C2)C2CCCCC2C1 | O=C1CC(CN2CCC(=O)Nc3ccccc32)CN1 | 273.336 | 77.6457 | 1.3135 | 3 | 1 |
CCc1cccc(S(=O)(=O)N(C)[C@@H](CO)C(C)C)c1 | 2,341,387,696 | FPORMHOOLVIDHY-AWEZNQCLSA-N | 285.409 | 1.886 | 0 | 10 | CDAE | null | CCc1cccc(S(=O)(=O)N(C)[C@@H](CO)C(C)C)c1 | true | CCC1CCCC(C(C)(C)C(C)C(CC)C(C)C)C1 | c1ccccc1 | 285.409 | 76.4806 | 1.8864 | 3 | 1 |
CCCN1CCO[C@@H]([C@H](O)c2cn(C)c(CC)n2)C1 | 1,913,446,899 | APHDRYONSYRRKA-TZMCWYRMSA-N | 267.373 | 1.127 | 0 | 10 | CDAE | null | CCCN1CCO[C@@H]([C@H](O)c2cn(C)c(CC)n2)C1 | true | CCCC1CCCC(C(C)C2CC(C)C(CC)C2)C1 | c1nc(CC2CNCCO2)c[nH]1 | 267.373 | 74.0168 | 1.1267 | 5 | 1 |
Cc1nnc([C@@H](NN)[C@@H]2CC[C@H]2C(C)(C)C)n1C | 2,320,225,046 | XESAGPDTTRGFRR-MXWKQRLJSA-N | 251.378 | 1.7 | 0 | 10 | CDAE | null | Cc1nnc([C@@H](NN)[C@@H]2CC[C@H]2C(C)(C)C)n1C | true | CCC(C1CCC(C)C1C)C1CCC1C(C)(C)C | c1nnc(CC2CCC2)[nH]1 | 251.378 | 71.4731 | 1.70022 | 5 | 2 |
CN(Cc1cnc(CNC2CC2)s1)CC1CN(C)C1 | 711,400,679 | KAPKJJSEMKJUFO-UHFFFAOYSA-N | 280.441 | 1.389 | 0 | 10 | CDAE | null | CN(Cc1cnc(CNC2CC2)s1)CC1CN(C)C1 | true | CC1CC(CC(C)CC2CCC(CCC3CC3)C2)C1 | c1nc(CNC2CC2)sc1CNCC1CNC1 | 280.441 | 79.2967 | 1.3885 | 5 | 1 |
C[C@@]1(CNC(=O)C(=O)Nc2ccc(F)cn2)CC1(F)F | 658,634,973 | KHSOQIUKSMHCLT-NSHDSACASA-N | 287.241 | 1.321 | 0 | 10 | CDAE | null | C[C@@]1(CNC(=O)C(=O)Nc2ccc(F)cn2)CC1(F)F | true | CC1CCC(CC(C)C(C)CCC2(C)CC2(C)C)CC1 | O=C(NCC1CC1)C(=O)Nc1ccccn1 | 287.241 | 63.5054 | 1.3207 | 3 | 2 |
Cc1ccc([C@@H](OCCCN)c2cnnn2C)o1 | 2,262,510,235 | UGFUVWKFFAUNOW-LBPRGKRZSA-N | 250.302 | 1.171 | 0 | 10 | CDAE | null | Cc1ccc([C@@H](OCCCN)c2cnnn2C)o1 | true | CCCCCC(C1CCC(C)C1)C1CCCC1C | c1coc(Cc2cnn[nH]2)c1 | 250.302 | 65.9144 | 1.17132 | 6 | 1 |
NC[C@H](CN1CCN(CCF)CC1)c1ccccc1 | 402,723,770 | YUUMWQYZYCIGDJ-OAHLLOKOSA-N | 265.376 | 1.316 | 0 | 10 | CDAE | null | NC[C@H](CN1CCN(CCF)CC1)c1ccccc1 | true | CCCC1CCC(CC(CC)C2CCCCC2)CC1 | c1ccc(CCN2CCNCC2)cc1 | 265.376 | 77.0924 | 1.316 | 3 | 1 |
CCCN[C@H]1CCCN(S(=O)(=O)c2ccsc2)C1 | 714,334,590 | SPOMVXYSMBQZIX-NSHDSACASA-N | 288.438 | 1.901 | 0 | 10 | CDAE | null | CCCN[C@H]1CCCN(S(=O)(=O)c2ccsc2)C1 | true | CCCCC1CCCC(C(C)(C)C2CCCC2)C1 | O=S(=O)(c1ccsc1)N1CCCCC1 | 288.438 | 74.3935 | 1.9008 | 4 | 1 |
Cc1oc(CN(C)[C@H]2CCN3CCC[C@H]2C3)cc1CN | 2,164,424,648 | ZYMRWWGOKXLZFE-BBRMVZONSA-N | 277.412 | 1.963 | 0 | 10 | CDAE | null | Cc1oc(CN(C)[C@H]2CCN3CCC[C@H]2C3)cc1CN | true | CCC1CC(CC(C)C2CCC3CCCC2C3)CC1C | c1coc(CNC2CCN3CCCC2C3)c1 | 277.412 | 80.3724 | 1.96282 | 4 | 1 |
CN(CC1C2(CC2)C12CC2)c1nc(C(=O)O)n(C)n1 | 2,139,180,673 | GGFOPWCPXRGIRR-UHFFFAOYSA-N | 262.313 | 1.14 | 0 | 10 | CDAE | null | CN(CC1C2(CC2)C12CC2)c1nc(C(=O)O)n(C)n1 | true | CC(C)C1CC(C(C)CC2C3(CC3)C23CC3)CC1C | c1nc(NCC2C3(CC3)C23CC3)n[nH]1 | 262.313 | 68.0563 | 1.1397 | 5 | 1 |
CN=c1[nH]c(C)c(C)c(=NC[C@@H](O)c2ccsc2)[nH]1 | 2,102,079,200 | KFXWACRIECJFDO-LLVKDONJSA-N | 278.381 | 1.186 | 0 | 10 | CDAE | null | CN=c1[nH]c(C)c(C)c(=NC[C@@H](O)c2ccsc2)[nH]1 | true | CCC1CC(C)C(C)C(CCC(C)C2CCCC2)C1 | N=c1[nH]ccc(=NCCc2ccsc2)[nH]1 | 278.381 | 75.8132 | 1.18594 | 4 | 3 |
COCCN([C@H](CN)[C@]1(C)CC1(C)C)[C@@H]1CCOC1 | 2,095,808,651 | OSCIRUUKYDHWDS-NFAWXSAZSA-N | 270.417 | 1.487 | 0 | 10 | CDAE | null | COCCN([C@@H]1CCOC1)[C@H](CN)[C@]1(C)CC1(C)C | false | CCCCC(C1CCCC1)C(CC)C1(C)CC1(C)C | C1CC(NCC2CC2)CO1 | 270.417 | 77.1534 | 1.4872 | 4 | 1 |
C[C@@H](CC(N)=O)NC(=O)c1cc(O)c2ccccc2c1 | 354,718,541 | MCFLJEWMPRSOQI-VIFPVBQESA-N | 272.304 | 1.539 | 0 | 10 | CDAE | null | C[C@@H](CC(N)=O)NC(=O)c1cc(O)c2ccccc2c1 | true | CC(C)CC(C)CC(C)C1CC(C)C2CCCCC2C1 | c1ccc2ccccc2c1 | 272.304 | 76.3524 | 1.5391 | 3 | 3 |
CCc1c[nH]c(=N)[nH]c1=N[C@H]1CCCCC1(F)F | 2,043,840,118 | OKUBRLDVFBZHLK-VIFPVBQESA-N | 256.3 | 1.863 | 0 | 10 | CDAE | null | CCc1c[nH]c(=N)[nH]c1=N[C@H]1CCCCC1(F)F | true | CCC1CCC(C)CC1CC1CCCCC1(C)C | N=c1[nH]ccc(=NC2CCCCC2)[nH]1 | 256.3 | 63.1421 | 1.86327 | 2 | 3 |
CC[C@@H](CNCC[C@@H](C)NC(=O)c1scnc1C)OC | 1,568,609,106 | XLPFLCUCWZWMCR-PWSUYJOCSA-N | 299.44 | 1.975 | 0 | 10 | CDAE | null | CC[C@@H](CNCC[C@@H](C)NC(=O)c1scnc1C)OC | true | CCC(CC)CCCCC(C)CC(C)C1CCCC1C | c1cscn1 | 299.44 | 82.3539 | 1.97452 | 5 | 2 |
COC1(C)CN(c2nnc(C)n2C[C@H]2CCSC2)C1 | 1,554,700,306 | ZHXCVKZRAOWYAD-LLVKDONJSA-N | 282.413 | 1.565 | 0 | 10 | CDAE | null | COC1(C)CN(c2nnc(C)n2C[C@H]2CCSC2)C1 | true | CCC1(C)CC(C2CCC(C)C2CC2CCCC2)C1 | c1nnc(N2CCC2)n1CC1CCSC1 | 282.413 | 77.818 | 1.56472 | 6 | 0 |
CC(C)(C)N(CCCO)C(=O)C12CCC(CC1)CN2 | 2,088,571,209 | NSZMRGZLSMJUJS-UHFFFAOYSA-N | 268.401 | 1.528 | 0 | 10 | CDAE | null | CC(C)(C)N(CCCO)C(=O)C12CCC(CC1)CN2 | true | CCCCC(C(C)C12CCC(CC1)CC2)C(C)(C)C | C1CC2CCC1CN2 | 268.401 | 75.8605 | 1.5281 | 3 | 2 |
CO[C@]1(C)CCN([C@]2(C(=O)O)CC[C@H]2C2CC2)C1 | 2,326,294,532 | WFTSPXVVHBNQLW-IACUBPJLSA-N | 253.342 | 1.741 | 0 | 10 | CDAE | null | CO[C@]1(C)CCN([C@]2(C(=O)O)CC[C@H]2C2CC2)C1 | true | CCC1(C)CCC(C2(C(C)C)CCC2C2CC2)C1 | C1CCN(C2CCC2C2CC2)C1 | 253.342 | 67.4188 | 1.7406 | 3 | 1 |
COc1nc(N(C)C)sc1[C@@H](O)CC1=CCCOC1 | 2,353,406,631 | ULYKAVKGEAHUJZ-JTQLQIEISA-N | 284.381 | 1.988 | 0 | 10 | CDAE | null | COc1nc(N(C)C)sc1[C@@H](O)CC1=CCCOC1 | true | CCC1CC(C(C)C)CC1C(C)CC1CCCCC1 | C1=C(CCc2cncs2)COCC1 | 284.381 | 76.0888 | 1.9879 | 6 | 1 |
Cc1[nH]nc(C(=O)NCCCF)c1C(F)(F)F | 907,051,770 | WYKRTOKXCORJKN-UHFFFAOYSA-N | 253.199 | 1.826 | 0 | 10 | CDAE | null | Cc1[nH]nc(C(=O)NCCCF)c1C(F)(F)F | true | CCCCCC(C)C1CCC(C)C1C(C)(C)C | c1cn[nH]c1 | 253.199 | 51.2519 | 1.82632 | 2 | 2 |
O=C(NC/C=C\CNC(=O)C1CC2(CC2)C1)c1cc[nH]n1 | 1,759,646,668 | HSNFHMVHAKRLAE-UPHRSURJSA-N | 288.351 | 1.002 | 0 | 10 | CDAE | null | O=C(NC/C=C\CNC(=O)C1CC2(CC2)C1)c1cc[nH]n1 | true | CC(CCCCCCC(C)C1CC2(CC2)C1)C1CCCC1 | O=C(NCC=CCNC(=O)C1CC2(CC2)C1)c1cc[nH]n1 | 288.351 | 77.4616 | 1.0021 | 3 | 3 |
FC(F)(F)CCNCc1nc([C@H]2CCOC2)no1 | 2,035,351,161 | RNWUEQWNZINDTR-ZETCQYMHSA-N | 265.235 | 1.616 | 0 | 10 | CDAE | null | FC(F)(F)CCNCc1nc([C@H]2CCOC2)no1 | true | CC(C)(C)CCCCC1CCC(C2CCCC2)C1 | c1nc(C2CCOC2)no1 | 265.235 | 54.8537 | 1.6155 | 5 | 1 |
CC1(C)CCSC[C@@]1(O)[C@H](N)c1cccnc1N | 2,030,923,685 | ZDGJLIVNZUPSLP-ZWNOBZJWSA-N | 267.398 | 1.558 | 0 | 10 | CDAE | null | CC1(C)CCSC[C@@]1(O)[C@H](N)c1cccnc1N | true | CC1CCCCC1C(C)C1(C)CCCCC1(C)C | c1cncc(CC2CCCSC2)c1 | 267.398 | 76.2506 | 1.5578 | 5 | 3 |
C[C@H](NCC1(N2CCOCC2)CCC1)[C@@H]1CCCO1 | 2,131,614,778 | RAXCTOHKZNBSOG-KBPBESRZSA-N | 268.401 | 1.398 | 0 | 10 | CDAE | null | C[C@H](NCC1(N2CCOCC2)CCC1)[C@@H]1CCCO1 | true | CC(CCC1(C2CCCCC2)CCC1)C1CCCC1 | C1COC(CNCC2(N3CCOCC3)CCC2)C1 | 268.401 | 75.4127 | 1.3984 | 4 | 1 |
CN(C(=O)[C@@H]1CNC2(CC2)CO1)[C@@H]1C[C@@H]2CCCC[C@H]21 | 2,188,756,638 | SYXCSJXWFMYOSA-DGAVXFQQSA-N | 278.396 | 1.545 | 0 | 10 | CDAE | null | CN(C(=O)[C@@H]1CNC2(CC2)CO1)[C@@H]1C[C@@H]2CCCC[C@H]21 | true | CC(C1CCC2(CC1)CC2)C(C)C1CC2CCCCC21 | O=C(NC1CC2CCCCC21)C1CNC2(CC2)CO1 | 278.396 | 76.3307 | 1.5445 | 3 | 1 |
N[C@H](C[C@]12CCC[C@H]1CS(=O)(=O)C2)[C@H]1CC2CC1C2 | 2,137,284,510 | PLHKTALMEZLBDU-LHLMGDEESA-N | 283.437 | 1.965 | 0 | 10 | CDAE | null | N[C@H](C[C@]12CCC[C@H]1CS(=O)(=O)C2)[C@H]1CC2CC1C2 | true | CC(CC12CCCC1CC(C)(C)C2)C1CC2CC1C2 | O=S1(=O)CC2CCCC2(CCC2CC3CC2C3)C1 | 283.437 | 75.3412 | 1.9648 | 3 | 1 |
CC(C)[C@]1(CO)C[C@@H]1CNC[C@@H]1C[C@H]2COC[C@H]2O1 | 2,143,282,536 | OCOSTGKIEMZIPB-XPABHHOTSA-N | 269.385 | 1.035 | 0 | 10 | CDAE | null | CC(C)[C@]1(CO)C[C@@H]1CNC[C@@H]1C[C@H]2COC[C@H]2O1 | true | CCC1(C(C)C)CC1CCCC1CC2CCCC2C1 | C1CC1CNCC1CC2COCC2O1 | 269.385 | 72.9205 | 1.0345 | 4 | 2 |
CCCNCc1cn(CCN2CCS[C@H](C)C2)nn1 | 137,457,452 | VGJDCEBRALRRAC-GFCCVEGCSA-N | 283.445 | 1.215 | 0 | 10 | CDAE | null | CCCNCc1cn(CCN2CCS[C@H](C)C2)nn1 | true | CCCCCC1CCC(CCC2CCCC(C)C2)C1 | c1cn(CCN2CCSCC2)nn1 | 283.445 | 80.3797 | 1.215 | 6 | 1 |
CC1(C)COCC[C@]1(CN)[C@]1(O)CCC[C@H]2C[C@@H]21 | 2,069,406,438 | WVXXPWMAIJBGME-VIRABCJISA-N | 253.386 | 1.929 | 0 | 10 | CDAE | null | CC1(C)COCC[C@]1(CN)[C@]1(O)CCC[C@H]2C[C@@H]21 | true | CCC1(C2(C)CCCC3CC32)CCCCC1(C)C | C1CC2CC2C(C2CCOCC2)C1 | 253.386 | 71.1022 | 1.9291 | 3 | 2 |
COc1nc(OC)c([C@@H](O)[C@@H](CC(C)C)C(=O)O)s1 | 695,073,863 | YYJBPJFHPUGJIP-SFYZADRCSA-N | 289.353 | 1.941 | 0 | 10 | CDAE | null | COc1nc(OC)c([C@@H](O)[C@@H](CC(C)C)C(=O)O)s1 | true | CCC1CC(CC)C(C(C)C(CC(C)C)C(C)C)C1 | c1cscn1 | 289.353 | 70.7586 | 1.9406 | 6 | 2 |
CN(C)c1cc(C(=O)c2ccc3c(c2)CNC3)ncn1 | 2,158,069,355 | LHUVNKUOUVOSAJ-UHFFFAOYSA-N | 268.32 | 1.377 | 0 | 10 | CDAE | null | CN(C)c1cc(C(=O)c2ccc3c(c2)CNC3)ncn1 | true | CC(C)C1CCCC(C(C)C2CCC3CCCC3C2)C1 | O=C(c1ccc2c(c1)CNC2)c1ccncn1 | 268.32 | 76.7772 | 1.3768 | 5 | 1 |
O=S1(=O)CCCN1CCCOc1cccc2c1CCC2 | 2,169,596,605 | ZVUCCXDPYPQNRS-UHFFFAOYSA-N | 295.404 | 1.98 | 0 | 10 | CDAE | null | O=S1(=O)CCCN1CCCOc1cccc2c1CCC2 | true | CC1(C)CCCC1CCCCC1CCCC2CCCC12 | O=S1(=O)CCCN1CCCOc1cccc2c1CCC2 | 295.404 | 78.5558 | 1.9797 | 3 | 0 |
CN(C(=O)[C@@H]1CC=CC[C@@H]1C(=O)O)C1(CO)CCC1 | 1,914,993,018 | RJKZQOQLQJRXSS-MNOVXSKESA-N | 267.325 | 1.027 | 0 | 10 | CDAE | null | CN(C(=O)[C@@H]1CC=CC[C@@H]1C(=O)O)C1(CO)CCC1 | true | CCC1(C(C)C(C)C2CCCCC2C(C)C)CCC1 | O=C(NC1CCC1)C1CC=CCC1 | 267.325 | 69.4276 | 1.0268 | 3 | 2 |
CC[C@@H]1CN(C)CCCN1C(=O)C1C[C@@H]2CC[C@H](C1)N2 | 699,313,169 | VSMXTAYJMIEHEN-JALIKCBVSA-N | 279.428 | 1.46 | 0 | 10 | CDAE | null | CC[C@@H]1CN(C)CCCN1C(=O)C1C[C@H]2CC[C@@H](C1)N2 | false | CCC1CC(C)CCCC1C(C)C1CC2CCC(C2)C1 | O=C(C1CC2CCC(C1)N2)N1CCCNCC1 | 279.428 | 80.5757 | 1.4597 | 3 | 1 |
C[C@H](O)[C@H]1CCCCN1c1ncc(Cl)c(CO)n1 | 2,029,313,480 | IQNUBIBXVRXFKH-GZMMTYOYSA-N | 271.748 | 1.362 | 0 | 10 | CDAE | null | C[C@H](O)[C@H]1CCCCN1c1ncc(Cl)c(CO)n1 | true | CCC1CC(C2CCCCC2C(C)C)CCC1C | c1cnc(N2CCCCC2)nc1 | 271.748 | 69.6306 | 1.362 | 5 | 2 |
N[C@@H]1CCN([C@@H]2CCCOC23CCCCC3)C[C@@H]1CO | 2,178,904,704 | ZAPRFOHPBWFRJJ-RBSFLKMASA-N | 282.428 | 1.51 | 0 | 10 | CDAE | null | N[C@@H]1CCN([C@@H]2CCCOC23CCCCC3)C[C@@H]1CO | true | CCC1CC(C2CCCCC23CCCCC3)CCC1C | C1CCN(C2CCCOC23CCCCC3)CC1 | 282.428 | 79.5312 | 1.5098 | 4 | 2 |
CCOc1ncc(CNCC[C@@H](O)COC)s1 | 2,217,030,563 | CSPMKARXMIKMBG-SECBINFHSA-N | 260.359 | 1.029 | 0 | 10 | CDAE | null | CCOc1ncc(CNCC[C@@H](O)COC)s1 | true | CCCC(C)CCCCC1CCC(CCC)C1 | c1cscn1 | 260.359 | 67.4895 | 1.0288 | 6 | 2 |
CC/C=C(/F)C(=O)NCc1nc(CSC)n[nH]1 | 924,261,978 | NKMQQTFHZSDWIC-QPJJXVBHSA-N | 258.322 | 1.547 | 0 | 10 | CDAE | null | CC/C=C(/F)C(=O)NCc1nc(CSC)n[nH]1 | true | CCCC1CCC(CCC(C)C(C)CCC)C1 | c1nc[nH]n1 | 258.322 | 64.9304 | 1.5473 | 4 | 2 |
N[C@@H]1CCC[C@@H]1NC(=O)c1cccc2nccnc12 | 228,295,338 | JRSOFYHJWKNTKW-MNOVXSKESA-N | 256.309 | 1.239 | 0 | 10 | CDAE | null | N[C@@H]1CCC[C@@H]1NC(=O)c1cccc2nccnc12 | true | CC1CCCC1CC(C)C1CCCC2CCCCC21 | O=C(NC1CCCC1)c1cccc2nccnc12 | 256.309 | 72.6186 | 1.2394 | 4 | 2 |
C[C@@H](NC(=O)c1nn[nH]c1N)c1ccc(Cl)s1 | 2,005,860,848 | QHSQRHIUZTYPGT-SCSAIBSYSA-N | 271.733 | 1.593 | 0 | 10 | CDAE | null | C[C@@H](NC(=O)c1nn[nH]c1N)c1ccc(Cl)s1 | true | CC1CCC(C(C)CC(C)C2CCCC2C)C1 | O=C(NCc1cccs1)c1c[nH]nn1 | 271.733 | 66.0053 | 1.5928 | 5 | 3 |
CC1(C)[C@H](O)[C@@H](O)CN1c1cccc2c1CCCC2 | 2,226,670,784 | DNRKDYCHVQTRSL-LSDHHAIUSA-N | 261.365 | 1.886 | 0 | 10 | CDAE | null | CC1(C)[C@H](O)[C@@H](O)CN1c1cccc2c1CCCC2 | true | CC1CC(C2CCCC3CCCCC32)C(C)(C)C1C | c1cc2c(c(N3CCCC3)c1)CCCC2 | 261.365 | 76.5226 | 1.8858 | 3 | 2 |
C[C@@H]1C[C@@H](C)[C@H](C(=O)NC(C2CC2)C2CC2)CN1 | 2,036,223,559 | VTZBTVXWXWBILQ-GIPNMCIBSA-N | 250.386 | 1.925 | 0 | 10 | CDAE | null | C[C@@H]1C[C@@H](C)[C@H](C(=O)NC(C2CC2)C2CC2)CN1 | true | CC1CCC(C(C)CC(C2CC2)C2CC2)C(C)C1 | O=C(NC(C1CC1)C1CC1)C1CCCNC1 | 250.386 | 72.1144 | 1.9253 | 2 | 2 |
C[C@@H]1CO[C@H](C[S@](=O)C[C@@H]2CCCCC2(F)F)CN1 | 2,267,944,340 | CGEQMDBIQVHLSR-FCOUNWEESA-N | 295.395 | 1.938 | 0 | 10 | CDAE | null | C[C@@H]1CO[C@H](C[S@](=O)C[C@@H]2CCCCC2(F)F)CN1 | true | CC1CCC(CC(C)CC2CCCCC2(C)C)CC1 | O=S(CC1CCCCC1)CC1CNCCO1 | 295.395 | 71.9861 | 1.9375 | 3 | 1 |
CCCN[C@H](c1ccnn1C)[C@]1(O)CCO[C@@H](C)C1 | 2,091,523,046 | UQKKJTKGUJWMBA-YUTCNCBUSA-N | 267.373 | 1.391 | 0 | 10 | CDAE | null | CCCN[C@H](c1ccnn1C)[C@]1(O)CCO[C@@H](C)C1 | true | CCCCC(C1CCCC1C)C1(C)CCCC(C)C1 | c1cc(CC2CCOCC2)[nH]n1 | 267.373 | 73.8405 | 1.3908 | 5 | 2 |
CC(C)(C)OC(=O)NC1CC(C[C@@H](O)C2COC2)C1 | 1,880,720,086 | DGZSOIKULRCOSF-QEWOUOOISA-N | 271.357 | 1.687 | 0 | 10 | CDAE | null | CC(C)(C)OC(=O)NC1CC(C[C@@H](O)C2COC2)C1 | true | CC(CC1CC(CC(C)C2CCC2)C1)CC(C)(C)C | C1CC(CCC2COC2)C1 | 271.357 | 70.8145 | 1.6871 | 4 | 2 |
CC[C@]1(C(=O)O)C[C@H]1C(=O)Nc1cccnc1N(C)C | 2,189,351,532 | DUHMCPCQXJYQKB-XPTSAGLGSA-N | 277.324 | 1.587 | 0 | 10 | CDAE | null | CC[C@]1(C(=O)O)C[C@H]1C(=O)Nc1cccnc1N(C)C | true | CCC1(C(C)C)CC1C(C)CC1CCCCC1C(C)C | O=C(Nc1cccnc1)C1CC1 | 277.324 | 75.6605 | 1.587 | 4 | 2 |
CC(C)(C)c1nc(N2CCOC[C@H]2C(=O)O)ns1 | 2,044,938,827 | RPDRFSIKGUWAMV-ZETCQYMHSA-N | 271.342 | 1.125 | 0 | 10 | CDAE | null | CC(C)(C)c1nc(N2CCOC[C@H]2C(=O)O)ns1 | true | CC(C)C1CCCCC1C1CCC(C(C)(C)C)C1 | c1nc(N2CCOCC2)ns1 | 271.342 | 68.1978 | 1.1254 | 6 | 1 |
C[C@@H]1CC[C@@]1(C(=O)O)N(C)Cc1cncn1C1CC1 | 2,347,386,549 | KLTPTFQQRYQFTQ-QMTHXVAHSA-N | 263.341 | 1.903 | 0 | 10 | CDAE | null | C[C@@H]1CC[C@@]1(C(=O)O)N(C)Cc1cncn1C1CC1 | true | CC(C)C1(C(C)CC2CCCC2C2CC2)CCC1C | c1ncn(C2CC2)c1CNC1CCC1 | 263.341 | 70.7298 | 1.9031 | 4 | 1 |
O=C(C[C@@H]1CC[C@@H]2[C@H](C1)C2(F)F)[C@@H](O)[C@H]1CCCNC1 | 2,166,074,843 | USFRXVHWKMKCLG-MOWSAHLDSA-N | 287.35 | 1.988 | 0 | 10 | CDAE | null | O=C(C[C@@H]1CC[C@@H]2[C@H](C1)C2(F)F)[C@@H](O)[C@H]1CCCNC1 | true | CC(CC1CCC2C(C1)C2(C)C)C(C)C1CCCCC1 | O=C(CC1CCCNC1)CC1CCC2CC2C1 | 287.35 | 70.4925 | 1.9875 | 3 | 2 |
CN(Cc1cocn1)[C@]1(C(=O)O)CC[C@@H]2CC[C@H]21 | 2,322,289,718 | SKZPJCFOOCAZEM-UFGOTCBOSA-N | 250.298 | 1.75 | 0 | 10 | CDAE | null | CN(Cc1cocn1)[C@]1(C(=O)O)CC[C@@H]2CC[C@H]21 | true | CC(C)C1(C(C)CC2CCCC2)CCC2CCC21 | c1nc(CNC2CCC3CCC32)co1 | 250.298 | 63.7848 | 1.7498 | 4 | 1 |
CCCC1(CNC(=O)[C@@H]2C[C@@H]3NCCO[C@H]3C2)CC1 | 2,135,119,909 | OTVBFAPJOQOKGQ-AGIUHOORSA-N | 266.385 | 1.45 | 0 | 10 | CDAE | null | CCCC1(CNC(=O)[C@@H]2C[C@@H]3NCCO[C@H]3C2)CC1 | true | CCCC1(CCC(C)C2CC3CCCCC3C2)CC1 | O=C(NCC1CC1)C1CC2NCCOC2C1 | 266.385 | 73.8394 | 1.4499 | 3 | 2 |
COCc1nc(CN(C)c2ncc(CO)c(C)n2)cs1 | 2,188,821,185 | WUQGOWZOFMWKIA-UHFFFAOYSA-N | 294.38 | 1.517 | 0 | 10 | CDAE | null | COCc1nc(CN(C)c2ncc(CO)c(C)n2)cs1 | true | CCCC1CCC(CC(C)C2CCC(CC)C(C)C2)C1 | c1cnc(NCc2cscn2)nc1 | 294.38 | 77.6258 | 1.51662 | 7 | 1 |
O[C@H](CN[C@H]1CC[C@@H]2C[C@@H]2C1)COC[C@H]1CCCO1 | 1,917,451,899 | WJCXTHNJEQJTNK-UXXRCYHCSA-N | 269.385 | 1.321 | 0 | 10 | CDAE | null | O[C@H](CN[C@H]1CC[C@@H]2C[C@@H]2C1)COC[C@H]1CCCO1 | true | CC(CCCC1CCCC1)CCC1CCC2CC2C1 | C(CNC1CCC2CC2C1)COCC1CCCO1 | 269.385 | 73.0385 | 1.3211 | 4 | 2 |
CCOC(=O)N1CCCC[C@@H]1C(=O)O[C@H](C)C(C)=O | 1,852,030,085 | UFJWQDCFSWXWTM-GHMZBOCLSA-N | 271.313 | 1.518 | 0 | 10 | CDAE | null | CCOC(=O)N1CCCC[C@@H]1C(=O)O[C@H](C)C(C)=O | true | CCCC(C)C1CCCCC1C(C)CC(C)C(C)C | C1CCNCC1 | 271.313 | 67.602 | 1.5181 | 5 | 0 |
COC[C@@](C)(CO)CNCC1([C@@H]2CCCO2)CC1 | 2,045,900,750 | AYTWZJOTWIQQDU-QWHCGFSZSA-N | 257.374 | 1.18 | 0 | 10 | CDAE | null | COC[C@@](C)(CO)CNCC1([C@@H]2CCCO2)CC1 | true | CCCC(C)(CC)CCCC1(C2CCCC2)CC1 | C1COC(C2CC2)C1 | 257.374 | 70.5795 | 1.1802 | 4 | 2 |
CCCCCC[C@H](C)NC(=O)CN(CC)[C@@H]1CCNC1=O | 799,353,775 | HOABQWBDBLMDHO-UONOGXRCSA-N | 297.443 | 1.672 | 0 | 10 | CDAE | null | CCCCCC[C@H](C)NC(=O)CN(CC)[C@@H]1CCNC1=O | true | CCCCCCC(C)CC(C)CC(CC)C1CCCC1C | O=C1CCCN1 | 297.443 | 85.0254 | 1.6719 | 3 | 2 |
NC[C@]1(CN2CCC3(CC=CC3)C2)CCCOC1 | 2,258,904,197 | RJFGHKNEBUJESX-HNNXBMFYSA-N | 250.386 | 1.784 | 0 | 10 | CDAE | null | NC[C@]1(CN2CCC3(CC=CC3)C2)CCCOC1 | true | CCC1(CC2CCC3(CCCC3)C2)CCCCC1 | C1=CCC2(C1)CCN(CC1CCCOC1)C2 | 250.386 | 73.4044 | 1.784 | 3 | 1 |
N[C@@H]1COCC[C@]1(O)C(=O)C[C@H]1C=CCCCC1 | 1,925,801,666 | FEZYVUVGZPCTJU-OUCADQQQSA-N | 253.342 | 1.171 | 0 | 10 | CDAE | null | N[C@@H]1COCC[C@]1(O)C(=O)C[C@H]1C=CCCCC1 | true | CC1CCCCC1(C)C(C)CC1CCCCCC1 | O=C(CC1C=CCCCC1)C1CCOCC1 | 253.342 | 69.0832 | 1.1707 | 4 | 2 |
CCCOC[C@@H]1CCCN(C[C@H]2C[C@H](OC)CN2)C1 | 2,113,691,300 | YKJWDGWIGCDREN-KFWWJZLASA-N | 270.417 | 1.502 | 0 | 10 | CDAE | null | CCCOC[C@@H]1CCCN(C[C@H]2C[C@H](OC)CN2)C1 | true | CCCCCC1CCCC(CC2CCC(CC)C2)C1 | C1CCN(CC2CCCN2)CC1 | 270.417 | 77.4787 | 1.5019 | 4 | 1 |
N[C@H](CN1CC[C@@H]2OCCC[C@H]2C1)[C@@H]1CC1(F)F | 2,327,128,684 | XIJOQOQKOOLXQW-YFKTTZPYSA-N | 260.328 | 1.47 | 0 | 10 | CDAE | null | N[C@H](CN1CC[C@@H]2OCCC[C@H]2C1)[C@@H]1CC1(F)F | true | CC(CC1CCC2CCCCC2C1)C1CC1(C)C | C1COC2CCN(CCC3CC3)CC2C1 | 260.328 | 64.5504 | 1.4698 | 3 | 1 |
CON(CC(=O)O)C(=O)NC[C@H]1C(F)(F)C12CCCC2 | 2,158,382,354 | UDBQJOOYVUJRBL-MRVPVSSYSA-N | 292.282 | 1.47 | 0 | 10 | CDAE | null | CON(CC(=O)O)C(=O)NC[C@H]1C(F)(F)C12CCCC2 | true | CCC(CC(C)C)C(C)CCC1C(C)(C)C12CCCC2 | C1CCC2(C1)CC2 | 292.282 | 64.0875 | 1.4695 | 3 | 2 |
COCCS(=O)(=O)CCN[C@H]1C[C@H]1CC(C)C | 385,452,743 | JQYDQOGQPPQTNW-NEPJUHHUSA-N | 263.403 | 1.072 | 0 | 10 | CDAE | null | COCCS(=O)(=O)CCN[C@H]1C[C@H]1CC(C)C | true | CCCCC(C)(C)CCCC1CC1CC(C)C | C1CC1 | 263.403 | 69.8825 | 1.0718 | 4 | 1 |
C[C@@H]1CC[C@@H](CN(C)S(=O)(=O)[C@H](C)C(=O)O)S1 | 1,946,360,626 | DLTAWNGJPLTANZ-HLTSFMKQSA-N | 281.399 | 1.005 | 0 | 10 | CDAE | null | C[C@@H]1CC[C@@H](CN(C)S(=O)(=O)[C@H](C)C(=O)O)S1 | true | CC1CCC(CC(C)C(C)(C)C(C)C(C)C)C1 | C1CCSC1 | 281.399 | 68.7226 | 1.0052 | 4 | 1 |
COC(=O)NCC1CN(CC2CCC(=O)CC2)C1 | 2,067,122,920 | FPEKORDLYZYBOQ-UHFFFAOYSA-N | 254.33 | 1.034 | 0 | 10 | CDAE | null | COC(=O)NCC1CN(CC2CCC(=O)CC2)C1 | true | CCC(C)CCC1CC(CC2CCC(C)CC2)C1 | O=C1CCC(CN2CCC2)CC1 | 254.33 | 67.3027 | 1.0335 | 4 | 1 |
CC/C(=C/CN(C)CC1CCN(C)CC1)C(=O)OC | 216,830,243 | HXEZASVYQZDLCY-ZSOIEALJSA-N | 268.401 | 1.769 | 0 | 10 | CDAE | null | CC/C(=C/CN(C)CC1CCN(C)CC1)C(=O)OC | true | CCC(C)C(CC)CCC(C)CC1CCC(C)CC1 | C1CCNCC1 | 268.401 | 78.108 | 1.7694 | 4 | 0 |
C[C@H]1CN(C(=O)N(C)CCC2(F)CCC2)C[C@@H]1C(=O)O | 2,205,565,513 | LQFHRCCURXRBHL-QWRGUYRKSA-N | 286.347 | 1.973 | 0 | 10 | CDAE | null | C[C@H]1CN(C(=O)N(C)CCC2(F)CCC2)C[C@@H]1C(=O)O | true | CC(C)C1CC(C(C)C(C)CCC2(C)CCC2)CC1C | O=C(NCCC1CCC1)N1CCCC1 | 286.347 | 72.1958 | 1.973 | 2 | 1 |
Cc1ccc(O)c(CNc2cc3n(n2)CCN(C)C3)n1 | 865,844,893 | SUVLEIMXLMGUJH-UHFFFAOYSA-N | 273.34 | 1.35 | 0 | 10 | CDAE | null | Cc1ccc(O)c(CNc2cc3n(n2)CCN(C)C3)n1 | true | CC1CCC(C)C(CCC2CC3CCC(C)CC3C2)C1 | c1ccc(CNc2cc3n(n2)CCNC3)nc1 | 273.34 | 76.5265 | 1.34962 | 6 | 2 |
CCc1cnc(CN2CCN(C3CC3)C(=O)C2)s1 | 337,498,233 | ZJPXAQVFJDZVQN-UHFFFAOYSA-N | 265.382 | 1.512 | 0 | 10 | CDAE | null | CCc1cnc(CN2CCN(C3CC3)C(=O)C2)s1 | true | CCC1CCC(CC2CCC(C3CC3)C(C)C2)C1 | O=C1CN(Cc2nccs2)CCN1C1CC1 | 265.382 | 71.504 | 1.5121 | 4 | 0 |
C[C@H](C(=O)N1CC[C@@H]2COC[C@H]21)[C@H]1CCC[C@@H](N)C1 | 2,332,544,494 | OPCDUMAEGMFXGT-ODXJTPSBSA-N | 266.385 | 1.387 | 0 | 10 | CDAE | null | C[C@H](C(=O)N1CC[C@@H]2COC[C@H]21)[C@H]1CCC[C@@H](N)C1 | true | CC1CCCC(C(C)C(C)C2CCC3CCCC32)C1 | O=C(CC1CCCCC1)N1CCC2COCC21 | 266.385 | 73.5244 | 1.3873 | 3 | 1 |
C[C@@H]1CCCN(C(=O)C(C)(C)[C@H](N)C2CC2)[C@H]1C(=O)O | 2,179,403,836 | CUWRKACQQZMACF-YUSALJHKSA-N | 282.384 | 1.462 | 0 | 10 | CDAE | null | C[C@@H]1CCCN(C(=O)C(C)(C)[C@H](N)C2CC2)[C@H]1C(=O)O | true | CC(C)C1C(C)CCCC1C(C)C(C)(C)C(C)C1CC1 | O=C(CCC1CC1)N1CCCCC1 | 282.384 | 76.0152 | 1.4616 | 3 | 2 |
C[C@@H]1C[C@]2(C(=O)N(C)C[C@H](O)c3cccc(O)c3)C[C@@H]12 | 2,234,515,864 | HUIJDHGDJQGWIB-NCFRWKGYSA-N | 275.348 | 1.93 | 0 | 10 | CDAE | null | C[C@@H]1C[C@]2(C(=O)N(C)C[C@H](O)c3cccc(O)c3)C[C@@H]12 | true | CC1CCCC(C(C)CC(C)C(C)C23CC(C)C2C3)C1 | O=C(NCCc1ccccc1)C12CCC1C2 | 275.348 | 75.0246 | 1.9301 | 3 | 2 |
CC[C@H](CCCO)NC(=O)[C@H]1CCn2nccc2C1 | 2,108,968,385 | GWZPQJVVJVSHNB-NWDGAFQWSA-N | 265.357 | 1.113 | 0 | 10 | CDAE | null | CC[C@H](CCCO)NC(=O)[C@H]1CCn2nccc2C1 | true | CCCCC(CC)CC(C)C1CCC2CCCC2C1 | c1cc2n(n1)CCCC2 | 265.357 | 72.5795 | 1.1128 | 4 | 2 |
Cc1ccc(F)cc1[C@H](N)C(=O)NC[C@H]1CCCO1 | 83,492,141 | IXGHXPTVWYYFGB-YPMHNXCESA-N | 266.316 | 1.429 | 0 | 10 | CDAE | null | Cc1ccc(F)cc1[C@H](N)C(=O)NC[C@H]1CCCO1 | true | CC1CCC(C)C(C(C)C(C)CCC2CCCC2)C1 | O=C(Cc1ccccc1)NCC1CCCO1 | 266.316 | 70.0491 | 1.42912 | 3 | 2 |
OC1CC2(C1)CN(c1nnc([C@H]3CCOC3)s1)C2 | 2,084,215,745 | YPEXHFJHJHRFDD-QMMMGPOBSA-N | 267.354 | 1.003 | 0 | 10 | CDAE | null | OC1CC2(C1)CN(c1nnc([C@H]3CCOC3)s1)C2 | true | CC1CC2(C1)CC(C1CCC(C3CCCC3)C1)C2 | C1CC2(C1)CN(c1nnc(C3CCOC3)s1)C2 | 267.354 | 67.9728 | 1.0031 | 6 | 1 |
CCC(CC)c1cc(CNC(=O)N(CCN)CCO)on1 | 417,741,992 | AEWRFPFCVBNDOZ-UHFFFAOYSA-N | 298.387 | 1.041 | 0 | 10 | CDAE | null | CCC(CC)c1cc(CNC(=O)N(CCN)CCO)on1 | true | CCCC(CCC)C(C)CCC1CCC(C(CC)CC)C1 | c1cnoc1 | 298.387 | 79.7749 | 1.0408 | 5 | 3 |
CCN(CC)[C@@H]1CCN(C[C@H](N)c2cncs2)C1 | 2,038,282,016 | JFMVJDVHTFBTHY-NEPJUHHUSA-N | 268.43 | 1.559 | 0 | 10 | CDAE | null | CCN(CC)[C@@H]1CCN(C[C@H](N)c2cncs2)C1 | true | CCC(CC)C1CCC(CC(C)C2CCCC2)C1 | c1ncc(CCN2CCCC2)s1 | 268.43 | 76.8084 | 1.559 | 5 | 1 |
CCN1CCC[C@@H](NC(=O)N[C@@H]2CC=CC[C@H]2C)C1=O | 896,641,280 | UIUBQQCFCYYSEL-JHJVBQTASA-N | 279.384 | 1.651 | 0 | 10 | CDAE | null | CCN1CCC[C@@H](NC(=O)N[C@@H]2CC=CC[C@H]2C)C1=O | true | CCC1CCCC(CC(C)CC2CCCCC2C)C1C | O=C(NC1CC=CCC1)NC1CCCNC1=O | 279.384 | 78.2694 | 1.6512 | 2 | 2 |
COC(=O)c1cc(CNCC2CC(C(F)F)C2)n(C)n1 | 1,925,161,729 | FUDOLNDWROMVMT-UHFFFAOYSA-N | 287.31 | 1.588 | 0 | 10 | CDAE | null | COC(=O)c1cc(CNCC2CC(C(F)F)C2)n(C)n1 | true | CCC(C)C1CC(C)C(CCCC2CC(C(C)C)C2)C1 | c1cc(CNCC2CCC2)[nH]n1 | 287.31 | 68.4722 | 1.5876 | 5 | 1 |
CC[C@@H]1CCN([C@H](C)[C@@H]2C[C@H]3CCO[C@H]32)CCN1 | 1,926,256,544 | LPAHMUMQUFTCCA-ARILJUKYSA-N | 252.402 | 1.874 | 0 | 10 | CDAE | null | CC[C@@H]1CCN([C@H](C)[C@@H]2C[C@H]3CCO[C@H]32)CCN1 | true | CCC1CCCC(C(C)C2CC3CCCC32)CC1 | C1CNCCN(CC2CC3CCOC32)C1 | 252.402 | 73.6877 | 1.8738 | 3 | 1 |
O[C@H](c1nccn2ccnc12)[C@@H]1CCn2nccc2C1 | 2,232,771,644 | AUQQGVKHUFCUTM-MFKMUULPSA-N | 269.308 | 1.222 | 0 | 10 | CDAE | null | O[C@H](c1nccn2ccnc12)[C@@H]1CCn2nccc2C1 | true | CC(C1CCC2CCCC2C1)C1CCCC2CCCC21 | c1cn2ccnc2c(CC2CCn3nccc3C2)n1 | 269.308 | 71.9848 | 1.2218 | 6 | 1 |
O=C(c1ccc(-c2cn[nH]c2)cn1)N1C[C@H]2[C@H](C1)C2(F)F | 869,167,716 | ZKGJLMATIBCKGB-QWRGUYRKSA-N | 290.273 | 1.809 | 0 | 10 | CDAE | null | O=C(c1ccc(-c2cn[nH]c2)cn1)N1C[C@H]2[C@H](C1)C2(F)F | true | CC(C1CCC(C2CCCC2)CC1)C1CC2C(C1)C2(C)C | O=C(c1ccc(-c2cn[nH]c2)cn1)N1CC2CC2C1 | 290.273 | 69.6492 | 1.8088 | 3 | 1 |
C[C@@H]1CCS[C@H]1CN(C)C(=O)c1cc(C(=O)O)nn1C | 2,185,768,713 | MASABKOXWZKOLR-KCJUWKMLSA-N | 297.38 | 1.332 | 0 | 10 | CDAE | null | C[C@@H]1CCS[C@H]1CN(C)C(=O)c1cc(C(=O)O)nn1C | true | CC(C)C1CC(C)C(C(C)C(C)CC2CCCC2C)C1 | O=C(NCC1CCCS1)c1ccn[nH]1 | 297.38 | 77.1548 | 1.3319 | 5 | 1 |
COc1cccc(C(=O)N[C@@H]2C[C@@H]3OCC[C@H]32)c1N | 2,095,527,806 | BJLKXWKOBSOWJM-XRNSZHNASA-N | 262.309 | 1.185 | 0 | 10 | CDAE | null | COc1cccc(C(=O)N[C@@H]2C[C@@H]3OCC[C@H]32)c1N | true | CCC1CCCC(C(C)CC2CC3CCCC32)C1C | O=C(NC1CC2OCCC12)c1ccccc1 | 262.309 | 71.1246 | 1.1846 | 4 | 2 |
COC[C@H](C)CC[C@](C)(COC)OCCC(=O)O | 2,261,966,419 | UXDNODSHKLMDQH-DGCLKSJQSA-N | 262.346 | 1.946 | 0 | 10 | CDAE | null | COC[C@H](C)CC[C@](C)(COC)OCCC(=O)O | true | CCCC(C)CCC(C)(CCC)CCCC(C)C | 262.346 | 68.7598 | 1.9455 | 4 | 1 | |
Cc1nn(C(C)C)cc1COC[C@H]1CSCCN1 | 2,056,016,351 | QBOOKBOSMSPBLA-ZDUSSCGKSA-N | 269.414 | 1.994 | 0 | 10 | CDAE | null | Cc1nn(C(C)C)cc1COC[C@H]1CSCCN1 | true | CC(C)C1CC(C)C(CCCC2CCCCC2)C1 | c1n[nH]cc1COCC1CSCCN1 | 269.414 | 76.1207 | 1.99402 | 5 | 1 |
C[C@H]1C[C@@H](C)NC[C@H]1C(=O)OCCCN1CCCC1 | 2,119,267,926 | MLLGZFQQGNSHSF-BFHYXJOUSA-N | 268.401 | 1.65 | 0 | 10 | CDAE | null | C[C@@H]1C[C@H](C)[C@H](C(=O)OCCCN2CCCC2)CN1 | false | CC1CCC(C(C)CCCCC2CCCC2)C(C)C1 | O=C(OCCCN1CCCC1)C1CCCNC1 | 268.401 | 75.9857 | 1.6496 | 4 | 1 |
CO[C@]1([C@H](O)CC[C@@H]2OCC[C@H]2C)CCCOC1 | 2,047,404,826 | WPSUGGJARVEDFY-XJFOESAGSA-N | 258.358 | 1.748 | 0 | 10 | CDAE | null | CO[C@]1([C@H](O)CC[C@@H]2OCC[C@H]2C)CCCOC1 | true | CCC1(C(C)CCC2CCCC2C)CCCCC1 | C1COCC(CCCC2CCCO2)C1 | 258.358 | 68.5548 | 1.7481 | 4 | 1 |
O=C(OC[C@H]1OCCNC1=O)C1CCCCCC1 | 1,347,313,006 | HHUJIPZMCNCAJH-LLVKDONJSA-N | 255.314 | 1.015 | 0 | 10 | CDAE | null | O=C(OC[C@H]1OCCNC1=O)C1CCCCCC1 | true | CC(CCC1CCCCC1C)C1CCCCCC1 | O=C(OCC1OCCNC1=O)C1CCCCCC1 | 255.314 | 64.9007 | 1.015 | 4 | 1 |
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