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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C[C@@H]1OCCN([C@H](C)c2ccc(N)cc2)[C@@H]1C(=O)O | 1,891,439,995 | QFXLDCJQAWEIJN-NRUUGDAUSA-N | 264.325 | 1.504 | 0 | 10 | CDAE | null | C[C@@H]1OCCN([C@H](C)c2ccc(N)cc2)[C@@H]1C(=O)O | true | CC1CCC(C(C)C2CCCC(C)C2C(C)C)CC1 | c1ccc(CN2CCOCC2)cc1 | 264.325 | 72.8132 | 1.5037 | 4 | 2 |
CC(C)(C)CS(=O)(=O)NC(=O)CCOCC1CC1 | 751,839,799 | ZHUMLGGSMOYWRP-UHFFFAOYSA-N | 277.386 | 1.295 | 0 | 10 | CDAE | null | CC(C)(C)CS(=O)(=O)NC(=O)CCOCC1CC1 | true | CC(CCCCC1CC1)CC(C)(C)CC(C)(C)C | C1CC1 | 277.386 | 69.5445 | 1.2952 | 4 | 1 |
CC1(C)C[C@@H](S(C)(=O)=O)CN1Cc1cnoc1 | 2,009,680,923 | GFKYXEVDQKCLIY-SNVBAGLBSA-N | 258.343 | 1.072 | 0 | 10 | CDAE | null | CC1(C)C[C@@H](S(C)(=O)=O)CN1Cc1cnoc1 | true | CC(C)(C)C1CC(CC2CCCC2)C(C)(C)C1 | c1nocc1CN1CCCC1 | 258.343 | 64.2408 | 1.0721 | 5 | 0 |
CCN[C@@H](c1c(C)nsc1C)[C@]1(O)COC2CC1C2 | 2,266,412,477 | XDRLGTWTXPCZQX-OQSWDALSSA-N | 282.409 | 1.95 | 0 | 10 | CDAE | null | CCN[C@@H](c1c(C)nsc1C)[C@]1(O)COC2CC1C2 | true | CCCC(C1C(C)CCC1C)C1(C)CCC2CC1C2 | c1nscc1CC1COC2CC1C2 | 282.409 | 75.4195 | 1.95044 | 5 | 2 |
CO[C@@H](CCN)C(=O)NCC(F)(F)Oc1ccccc1 | 2,187,331,836 | AEISEJBXJRRMNL-NSHDSACASA-N | 288.294 | 1.138 | 0 | 10 | CDAE | null | CO[C@@H](CCN)C(=O)NCC(F)(F)Oc1ccccc1 | true | CCCC(CC)C(C)CCC(C)(C)CC1CCCCC1 | c1ccccc1 | 288.294 | 69.4951 | 1.1382 | 4 | 2 |
COCCc1nnc([C@H](O)C[C@@H]2CC3(CC3)CN2)s1 | 2,139,958,833 | DDAXJUKTBORILJ-NXEZZACHSA-N | 283.397 | 1.293 | 0 | 10 | CDAE | null | COCCc1nnc([C@H](O)C[C@@H]2CC3(CC3)CN2)s1 | true | CCCCC1CCC(C(C)CC2CCC3(CC3)C2)C1 | c1nnc(CCC2CC3(CC3)CN2)s1 | 283.397 | 73.1405 | 1.2926 | 6 | 2 |
C[C@@](O)(C(=O)[C@@H]1CCCCN1)c1ccncc1Cl | 2,056,522,452 | RKASPPGSXXUWKR-AAEUAGOBSA-N | 268.744 | 1.654 | 0 | 10 | CDAE | null | C[C@@](O)(C(=O)[C@@H]1CCCCN1)c1ccncc1Cl | true | CC1CCCCC1C(C)(C)C(C)C1CCCCC1 | O=C(Cc1ccncc1)C1CCCCN1 | 268.744 | 69.4665 | 1.6537 | 4 | 2 |
C[C@H](NC(=O)[C@H]1CCC(C)(C)O1)c1nccc(=N)[nH]1 | 615,714,723 | JJYBDSVJUZSOLF-DTWKUNHWSA-N | 264.329 | 1.024 | 0 | 10 | CDAE | null | C[C@H](NC(=O)[C@H]1CCC(C)(C)O1)c1nccc(=N)[nH]1 | true | CC1CCCC(C(C)CC(C)C2CCC(C)(C)C2)C1 | N=c1ccnc(CNC(=O)C2CCCO2)[nH]1 | 264.329 | 69.1861 | 1.02397 | 4 | 3 |
Cc1[nH]ccc(=NC(=O)N(C)Cc2cc[nH]n2)c1Cl | 681,213,097 | BPYLAWXTCGBKEG-UHFFFAOYSA-N | 279.731 | 1.852 | 0 | 10 | CDAE | null | Cc1[nH]ccc(=NC(=O)N(C)Cc2cc[nH]n2)c1Cl | true | CC(CC1CCCC1)C(C)CC1CCCC(C)C1C | O=C(N=c1cc[nH]cc1)NCc1cc[nH]n1 | 279.731 | 71.5534 | 1.85232 | 2 | 2 |
FC[C@@]12CC[C@@](CN3CCc4nnccc4C3)(CO1)C2 | 2,290,582,036 | XYBFFYWRQKNHMZ-CABCVRRESA-N | 277.343 | 1.744 | 0 | 10 | CDAE | null | FC[C@@]12CC[C@@](CN3CCc4nnccc4C3)(CO1)C2 | true | CCC12CCC(CC3CCC4CCCCC4C3)(CC1)C2 | c1cc2c(nn1)CCN(CC13CCC(C1)OC3)C2 | 277.343 | 71.955 | 1.7435 | 4 | 0 |
CS[C@H](C(=O)N[C@@H]1C[C@@H]2CC[C@@H](N2)[C@@H]1F)C1CC1 | 2,314,114,841 | FEUFRUSKSWTDGG-KNZXXDILSA-N | 272.389 | 1.475 | 0 | 10 | CDAE | null | CS[C@H](C(=O)N[C@@H]1C[C@@H]2CC[C@@H](N2)[C@@H]1F)C1CC1 | true | CCC(C(C)CC1CC2CCC(C2)C1C)C1CC1 | O=C(CC1CC1)NC1CC2CCC(C1)N2 | 272.389 | 71.4164 | 1.4752 | 3 | 2 |
CO[C@@H]1CC(CN(C)C[C@]2(CN)C[C@H]2C)C[C@H]1OC | 2,118,248,260 | IQWGDANWNCGOLN-NMFUWQPSSA-N | 270.417 | 1.343 | 0 | 10 | CDAE | null | CO[C@@H]1CC(CN(C)C[C@]2(CN)C[C@H]2C)C[C@H]1OC | true | CCC1CC(CC(C)CC2(CC)CC2C)CC1CC | C1CCC(CNCC2CC2)C1 | 270.417 | 77.0834 | 1.3431 | 4 | 1 |
COc1csc(CNCCN2CCOCC2)c1 | 301,772,865 | RBSPZPQHXNQZEH-UHFFFAOYSA-N | 256.371 | 1.179 | 0 | 10 | CDAE | null | COc1csc(CNCCN2CCOCC2)c1 | true | CCC1CCC(CCCCC2CCCCC2)C1 | c1csc(CNCCN2CCOCC2)c1 | 256.371 | 69.8367 | 1.1785 | 5 | 1 |
CCn1cc(CN2CC[C@@H]([C@@H]3CCCN3)C2)c(C)n1 | 2,089,011,830 | YWBIBDKMVPLHGH-HIFRSBDPSA-N | 262.401 | 1.785 | 0 | 10 | CDAE | null | CCn1cc(CN2CC[C@@H]([C@@H]3CCCN3)C2)c(C)n1 | true | CCC1CC(C)C(CC2CCC(C3CCCC3)C2)C1 | c1n[nH]cc1CN1CCC(C2CCCN2)C1 | 262.401 | 77.0467 | 1.78532 | 4 | 1 |
Cc1nc([C@@H]2CN(C[C@H]3[C@@H](C)[C@H]3C)CCO2)n[nH]1 | 2,043,378,359 | BSXGHNMYTWTORA-QCMRWSPLSA-N | 250.346 | 1.388 | 0 | 10 | CDAE | null | Cc1nc([C@@H]2CN(C[C@@H]3[C@H](C)[C@@H]3C)CCO2)n[nH]1 | false | CC1CCC(C2CCCC(CC3C(C)C3C)C2)C1 | c1nc(C2CN(CC3CC3)CCO2)n[nH]1 | 250.346 | 68.0707 | 1.38842 | 4 | 1 |
Cc1c(C(=O)NC[C@@H]2CC23CC3)cnn1CCCN | 700,033,757 | KSBBCMCTHJQRSD-NSHDSACASA-N | 262.357 | 1.07 | 0 | 10 | CDAE | null | Cc1c(C(=O)NC[C@@H]2CC23CC3)cnn1CCCN | true | CCCCC1CCC(C(C)CCC2CC23CC3)C1C | O=C(NCC1CC12CC2)c1cn[nH]c1 | 262.357 | 72.7426 | 1.07022 | 4 | 2 |
C[C@H](C(=O)N1CC[C@H]2[C@H](CCC[C@H]2O)C1)C(F)F | 2,255,104,022 | PTBAWANICOKXNJ-ZRUFSTJUSA-N | 261.312 | 1.897 | 0 | 10 | CDAE | null | C[C@H](C(=O)N1CC[C@H]2[C@H](CCC[C@H]2O)C1)C(F)F | true | CC(C)C(C)C(C)C1CCC2C(C)CCCC2C1 | C1CCC2CNCCC2C1 | 261.312 | 63.2028 | 1.8971 | 2 | 1 |
CC[C@@]1(C(=O)O)C[C@H]1C(=O)Nc1nnc(C2CC2)o1 | 2,132,846,716 | SEXGLWFYSNKLFK-JVXZTZIISA-N | 265.269 | 1.386 | 0 | 10 | CDAE | null | CC[C@@]1(C(=O)O)C[C@H]1C(=O)Nc1nnc(C2CC2)o1 | true | CCC1(C(C)C)CC1C(C)CC1CCC(C2CC2)C1 | O=C(Nc1nnc(C2CC2)o1)C1CC1 | 265.269 | 63.3695 | 1.3864 | 5 | 2 |
CN(C)[C@H](CCNC1(C(=O)O)CC1)C(F)(F)F | 2,306,276,015 | VPNUAIUEVJNCSG-SSDOTTSWSA-N | 254.252 | 1.076 | 0 | 10 | CDAE | null | CN(C)[C@H](CCNC1(C(=O)O)CC1)C(F)(F)F | true | CC(C)C(CCCC1(C(C)C)CC1)C(C)(C)C | C1CC1 | 254.252 | 55.7505 | 1.0758 | 3 | 2 |
O=C(CCOc1cccc(F)c1)N1CCC12COC2 | 615,931,773 | GSABFQNGNTYGJE-UHFFFAOYSA-N | 265.284 | 1.596 | 0 | 10 | CDAE | null | O=C(CCOc1cccc(F)c1)N1CCC12COC2 | true | CC1CCCC(CCCC(C)C2CCC23CCC3)C1 | O=C(CCOc1ccccc1)N1CCC12COC2 | 265.284 | 66.392 | 1.5959 | 3 | 0 |
C[C@@H]1C[C@@]1(C(=O)OC(C)(C)C)C(=O)N1[C@H]2COC[C@H]1C2 | 868,137,305 | FWDFFXYMRKRMJA-CZFOOCMKSA-N | 281.352 | 1.354 | 0 | 10 | CDAE | null | C[C@@H]1C[C@@]1(C(=O)OC(C)(C)C)C(=O)N1[C@H]2COC[C@H]1C2 | true | CC(CC(C)(C)C)C1(C(C)C2C3CCCC2C3)CC1C | O=C(C1CC1)N1C2COCC1C2 | 281.352 | 71.917 | 1.354 | 4 | 0 |
C[C@H]1CC[C@H](CN(C)CC2(Br)CC2)N1 | 1,893,186,499 | QUEQXCBNTVQIHP-VHSXEESVSA-N | 261.207 | 1.986 | 0 | 10 | CDAE | null | C[C@H]1CC[C@H](CN(C)CC2(Br)CC2)N1 | true | CC1CCC(CC(C)CC2(C)CC2)C1 | C1CNC(CNCC2CC2)C1 | 261.207 | 64.0087 | 1.9862 | 2 | 1 |
CCO[C@@H]1C=CCN(C(=O)C[C@H](NC)C(F)F)C1 | 2,046,466,961 | GNKQRTFQBQLQTR-ZJUUUORDSA-N | 262.3 | 1.033 | 0 | 10 | CDAE | null | CCO[C@@H]1C=CCN(C(=O)C[C@H](NC)C(F)F)C1 | true | CCCC1CCCC(C(C)CC(CC)C(C)C)C1 | C1=CCNCC1 | 262.3 | 64.6027 | 1.0331 | 3 | 1 |
O=C1C[C@H](CO)CN1CC[C@H]1CC[C@H](C(F)(F)F)O1 | 2,087,390,142 | RBMGZFDFLQCTOK-IVZWLZJFSA-N | 281.274 | 1.327 | 0 | 10 | CDAE | null | O=C1C[C@H](CO)CN1CC[C@H]1CC[C@H](C(F)(F)F)O1 | true | CCC1CC(C)C(CCC2CCC(C(C)(C)C)C2)C1 | O=C1CCCN1CCC1CCCO1 | 281.274 | 60.3398 | 1.3272 | 3 | 1 |
CCc1ncncc1CS(=O)(=O)c1cccc(N)c1 | 2,122,286,574 | LFUAXIYJCIYISF-UHFFFAOYSA-N | 277.349 | 1.595 | 0 | 10 | CDAE | null | CCc1ncncc1CS(=O)(=O)c1cccc(N)c1 | true | CCC1CCCCC1CC(C)(C)C1CCCC(C)C1 | O=S(=O)(Cc1cncnc1)c1ccccc1 | 277.349 | 73.1542 | 1.5951 | 5 | 1 |
CCCN=c1ccc(C(=O)N2C[C@H](O)C(C)(C)C2)c[nH]1 | 388,312,459 | XJVQYUSQWBMFPE-LBPRGKRZSA-N | 277.368 | 1.168 | 0 | 10 | CDAE | null | CCCN=c1ccc(C(=O)N2C[C@H](O)C(C)(C)C2)c[nH]1 | true | CCCCC1CCC(C(C)C2CC(C)C(C)(C)C2)CC1 | N=c1ccc(C(=O)N2CCCC2)c[nH]1 | 277.368 | 77.205 | 1.1683 | 3 | 2 |
FC1(c2ncnc3ncccc23)[C@H]2CC[C@H]1CNC2 | 2,127,388,516 | POZURPZYRILKRV-UWVGGRQHSA-N | 258.3 | 1.819 | 0 | 10 | CDAE | null | FC1(c2ncnc3ncccc23)[C@H]2CC[C@H]1CNC2 | true | CC1(C2CCCC3CCCCC32)C2CCCC1CC2 | c1cnc2ncnc(C3C4CCC3CNC4)c2c1 | 258.3 | 69.2027 | 1.819 | 4 | 1 |
COC[C@@H]1CCCN(S(=O)(=O)CCCF)CC1 | 452,086,380 | PHDYUBCWSAFTKL-LLVKDONJSA-N | 267.366 | 1.424 | 0 | 10 | CDAE | null | COC[C@@H]1CCCN(S(=O)(=O)CCCF)CC1 | true | CCCCC(C)(C)C1CCCC(CCC)CC1 | C1CCCNCC1 | 267.366 | 65.1688 | 1.4243 | 3 | 0 |
CC(C)CC1(C(=O)N2CC[C@H](CO)[C@H](N)C2)CCCC1 | 2,178,911,838 | ROFZSKXXYPMWGU-ZIAGYGMSSA-N | 282.428 | 1.761 | 0 | 10 | CDAE | null | CC(C)CC1(C(=O)N2CC[C@H](CO)[C@H](N)C2)CCCC1 | true | CCC1CCC(C(C)C2(CC(C)C)CCCC2)CC1C | O=C(C1CCCC1)N1CCCCC1 | 282.428 | 80.1042 | 1.761 | 3 | 2 |
Cc1ccc(CC(=O)[C@H]2C[C@H](S(C)(=O)=O)C2)nc1 | 2,257,559,324 | MXQBEOXORMJVSB-UMSPYCQHSA-N | 267.35 | 1.325 | 0 | 10 | CDAE | null | Cc1ccc(CC(=O)[C@H]2C[C@H](S(C)(=O)=O)C2)nc1 | true | CC1CCC(CC(C)C2CC(C(C)(C)C)C2)CC1 | O=C(Cc1ccccn1)C1CCC1 | 267.35 | 69.0408 | 1.32482 | 4 | 0 |
Cn1cnc(N[C@@]2(C(=O)O)CCN[C@H]2C(C)(C)C)c1 | 2,348,568,591 | XOJDCNHGCNKCOO-GWCFXTLKSA-N | 266.345 | 1.063 | 0 | 10 | CDAE | null | Cn1cnc(N[C@@]2(C(=O)O)CCN[C@H]2C(C)(C)C)c1 | true | CC1CCC(CC2(C(C)C)CCCC2C(C)(C)C)C1 | c1nc(NC2CCNC2)c[nH]1 | 266.345 | 73.0602 | 1.0634 | 5 | 3 |
O=C(O)[C@]1(S[C@H]2CCNC2)CC[C@@H]2[C@H]1C2(F)F | 2,307,053,427 | ZALWFQPSYJJPBX-WHQQTDPMSA-N | 263.309 | 1.58 | 0 | 10 | CDAE | null | O=C(O)[C@]1(S[C@H]2CCNC2)CC[C@@H]2[C@H]1C2(F)F | true | CC(C)C1(CC2CCCC2)CCC2C1C2(C)C | C1CC(SC2CCC3CC32)CN1 | 263.309 | 60.3935 | 1.58 | 3 | 2 |
CCc1ncc(N)c(=N[C@H](C)c2scnc2C)[nH]1 | 2,258,628,757 | XMQXVLTYQJEXAZ-MRVPVSSYSA-N | 263.37 | 1.981 | 0 | 10 | CDAE | null | CCc1ncc(N)c(=N[C@H](C)c2scnc2C)[nH]1 | true | CCC1CCC(C)C(CC(C)C2CCCC2C)C1 | c1cc(=NCc2cncs2)[nH]cn1 | 263.37 | 73.2071 | 1.98112 | 5 | 2 |
NC[C@]1(N2CCN3CCCC[C@@H]3C2)CC[C@H]2[C@@H]1C2(F)F | 2,238,624,840 | XMRKRBQPNGZCTF-ZOBORPQBSA-N | 285.382 | 1.529 | 0 | 10 | CDAE | null | NC[C@]1(N2CCN3CCCC[C@@H]3C2)CC[C@H]2[C@@H]1C2(F)F | true | CCC1(C2CCC3CCCCC3C2)CCC2C1C2(C)C | C1CCN2CCN(C3CCC4CC43)CC2C1 | 285.382 | 73.7314 | 1.5291 | 3 | 1 |
O=C(CC1(C(=O)O)CC1)NC[C@H]1CCC[C@@H]2C[C@H]12 | 2,308,631,165 | AWCGTCIOAOEMNC-MXWKQRLJSA-N | 251.326 | 1.794 | 0 | 10 | CDAE | null | O=C(CC1(C(=O)O)CC1)NC[C@H]1CCC[C@@H]2C[C@H]12 | true | CC(CCC1CCCC2CC12)CC1(C(C)C)CC1 | O=C(CC1CC1)NCC1CCCC2CC12 | 251.326 | 65.8675 | 1.7937 | 2 | 2 |
Cn1ccc([C@@H](O)C(=O)c2cc(F)ccc2F)n1 | 2,030,477,354 | OAJUVEUGYRGLGN-GFCCVEGCSA-N | 252.22 | 1.615 | 0 | 10 | CDAE | null | Cn1ccc([C@@H](O)C(=O)c2cc(F)ccc2F)n1 | true | CC1CCC(C(C)C(C)C2CC(C)CCC2C)C1 | O=C(Cc1cc[nH]n1)c1ccccc1 | 252.22 | 58.8563 | 1.6146 | 4 | 1 |
CC(C)NCCN[C@H](C1CCOCC1)C(F)(F)F | 2,223,196,457 | CKXBNTDBXFXWAI-LLVKDONJSA-N | 268.323 | 1.932 | 0 | 10 | CDAE | null | CC(C)NCCN[C@H](C1CCOCC1)C(F)(F)F | true | CC(C)CCCCC(C1CCCCC1)C(C)(C)C | C1CCOCC1 | 268.323 | 64.5274 | 1.9315 | 3 | 2 |
Nc1ccc2nc(OC[C@H]3COCCO3)sc2c1 | 2,036,481,304 | WPQBUNOKUBCSLC-SECBINFHSA-N | 266.322 | 1.673 | 0 | 10 | CDAE | null | Nc1ccc2nc(OC[C@H]3COCCO3)sc2c1 | true | CC1CCC2CC(CCC3CCCCC3)CC2C1 | c1ccc2sc(OCC3COCCO3)nc2c1 | 266.322 | 70.0864 | 1.6727 | 6 | 1 |
O=C(NC[C@H]1CC12CC2)C1(Cc2cnn[nH]2)CCC1 | 2,062,431,259 | GANLUQRNWLJKJS-SNVBAGLBSA-N | 260.341 | 1.434 | 0 | 10 | CDAE | null | O=C(NC[C@H]1CC12CC2)C1(Cc2cnn[nH]2)CCC1 | true | CC(CCC1CC12CC2)C1(CC2CCCC2)CCC1 | O=C(NCC1CC12CC2)C1(Cc2cnn[nH]2)CCC1 | 260.341 | 69.1544 | 1.4338 | 3 | 2 |
Nc1cccc2c1N(CC1=CSC3=NCCN13)CC2 | 699,281,675 | RAAXWEYVLHKCER-UHFFFAOYSA-N | 272.377 | 1.891 | 0 | 10 | CDAE | null | Nc1cccc2c1N(CC1=CSC3=NCCN13)CC2 | true | CC1CCCC2CCC(CC3CCC4CCCC43)C12 | C1=C(CN2CCc3ccccc32)N2CCN=C2S1 | 272.377 | 81.4534 | 1.8911 | 5 | 1 |
CCN1C[C@@H](C(=O)N[C@]2(C(=O)O)CCC[C@@H](C)C2)CC1=O | 217,550,006 | DHCFBMQDLLJHJW-JRPNMDOOSA-N | 296.367 | 1.005 | 0 | 10 | CDAE | null | CCN1C[C@@H](C(=O)N[C@]2(C(=O)O)CCC[C@@H](C)C2)CC1=O | true | CCC1CC(C(C)CC2(C(C)C)CCCC(C)C2)CC1C | O=C1CC(C(=O)NC2CCCCC2)CN1 | 296.367 | 76.5025 | 1.0045 | 3 | 2 |
C[C@H]1CNC[C@@H](Oc2cnncc2Br)C1 | 1,960,212,454 | FBRBQOVCWRZWEW-SFYZADRCSA-N | 272.146 | 1.616 | 0 | 10 | CDAE | null | C[C@H]1CNC[C@@H](Oc2cnncc2Br)C1 | true | CC1CCCC(CC2CCCCC2C)C1 | c1cc(OC2CCCNC2)cnn1 | 272.146 | 60.7987 | 1.6159 | 4 | 1 |
CC1(C)CC(CN2CCOC(C)(C)[C@@H]2C(=O)O)C1 | 2,253,882,711 | ZFZPESAVNLRXBJ-NSHDSACASA-N | 255.358 | 1.987 | 0 | 10 | CDAE | null | CC1(C)CC(CN2CCOC(C)(C)[C@@H]2C(=O)O)C1 | true | CC(C)C1C(CC2CC(C)(C)C2)CCCC1(C)C | C1CC(CN2CCOCC2)C1 | 255.358 | 69.5328 | 1.9866 | 3 | 1 |
CCC[C@@H]1CN(C(=O)[C@]2(N)CC[C@H](C)C2)CCO1 | 1,964,378,397 | OMNDHSODQZYGAT-SCRDCRAPSA-N | 254.374 | 1.531 | 0 | 10 | CDAE | null | CCC[C@@H]1CN(C(=O)[C@]2(N)CC[C@H](C)C2)CCO1 | true | CCCC1CCCC(C(C)C2(C)CCC(C)C2)C1 | O=C(C1CCCC1)N1CCOCC1 | 254.374 | 71.1614 | 1.5314 | 3 | 1 |
COC[C@@]1(C)CCN(C[C@](O)(CN)C2CCCC2)C1 | 2,143,003,739 | KEZHNCQKKVYECU-LSDHHAIUSA-N | 270.417 | 1.225 | 0 | 10 | CDAE | null | COC[C@@]1(C)CCN(C[C@](O)(CN)C2CCCC2)C1 | true | CCCC1(C)CCC(CC(C)(CC)C2CCCC2)C1 | C1CCC(CCN2CCCC2)C1 | 270.417 | 77.0022 | 1.2248 | 4 | 2 |
O=C(O)CSc1nncn1[C@H]1C[C@@H]2C[C@H]1C[C@@H]2F | 2,308,604,860 | WQURCSQVBYSPIQ-JBDRJPRFSA-N | 271.317 | 1.764 | 0 | 10 | CDAE | null | O=C(O)CSc1nncn1[C@H]1C[C@@H]2C[C@H]1C[C@@H]2F | true | CC(C)CCC1CCCC1C1CC2CC1CC2C | c1nncn1C1CC2CCC1C2 | 271.317 | 63.1458 | 1.7639 | 5 | 1 |
CO[C@@H]1[C@H]2C[C@@H]3CN(Cc4ccc(CO)nc4)[C@H]1[C@H]3C2 | 2,208,351,707 | UMNUXRYYLNIHBP-PTNZTPPNSA-N | 274.364 | 1.429 | 0 | 10 | CDAE | null | CO[C@@H]1[C@H]2C[C@@H]3CN(Cc4ccc(CO)nc4)[C@H]1[C@H]3C2 | true | CCC1CCC(CC2CC3CC4CC3C2C4CC)CC1 | c1cncc(CN2CC3CC4CC3C2C4)c1 | 274.364 | 74.8588 | 1.4291 | 4 | 1 |
CCn1nccc1CNc1ccc(N2CCCC2)nn1 | 865,958,347 | GBGCIZLLTWCDKK-UHFFFAOYSA-N | 272.356 | 1.905 | 0 | 10 | CDAE | null | CCn1nccc1CNc1ccc(N2CCCC2)nn1 | true | CCC1CCCC1CCC1CCC(C2CCCC2)CC1 | c1cc(CNc2ccc(N3CCCC3)nn2)[nH]n1 | 272.356 | 78.7067 | 1.9053 | 6 | 1 |
CN(CC[C@H]1C[C@H](N)C1)C[C@]12COC[C@H]1C2(F)F | 2,049,748,174 | JKKNPURGMSPTIJ-KKOKHZNYSA-N | 260.328 | 1.327 | 0 | 10 | CDAE | null | CN(CC[C@H]1C[C@H](N)C1)C[C@]12COC[C@H]1C2(F)F | true | CC1CC(CCC(C)CC23CCCC2C3(C)C)C1 | C1CC(CCNCC23COCC2C3)C1 | 260.328 | 64.5024 | 1.3273 | 3 | 1 |
CC1(CSC2=N[C@@H]3CCCC[C@H]3N2)CS(=O)(=O)C1 | 2,035,818,100 | IYDNYMCXPYJPCA-NXEZZACHSA-N | 288.438 | 1.425 | 0 | 10 | CDAE | null | CC1(CSC2=N[C@@H]3CCCC[C@H]3N2)CS(=O)(=O)C1 | true | CC1(C)CC(C)(CCC2CC3CCCCC3C2)C1 | O=S1(=O)CC(CSC2=NC3CCCCC3N2)C1 | 288.438 | 75.8335 | 1.4247 | 5 | 1 |
CC(C)(C(=O)O)[C@H](NC(=O)[C@@H]1CCCCNC1)C1CC1 | 2,179,401,243 | SRCUGYHETSPBTG-VXGBXAGGSA-N | 282.384 | 1.382 | 0 | 10 | CDAE | null | CC(C)(C(=O)O)[C@H](NC(=O)[C@@H]1CCCCNC1)C1CC1 | true | CC(CC(C1CC1)C(C)(C)C(C)C)C1CCCCCC1 | O=C(NCC1CC1)C1CCCCNC1 | 282.384 | 76.2822 | 1.3817 | 3 | 3 |
CCN[C@H](c1ccn(CC)n1)[C@@H]1CN(C(C)C)CCO1 | 2,285,065,918 | POZHAMPFCMOJQT-LSDHHAIUSA-N | 280.416 | 1.663 | 0 | 10 | CDAE | null | CCN[C@H](c1ccn(CC)n1)[C@@H]1CN(C(C)C)CCO1 | true | CCCC(C1CCC(CC)C1)C1CCCC(C(C)C)C1 | c1cc(CC2CNCCO2)n[nH]1 | 280.416 | 80.7677 | 1.6628 | 5 | 1 |
CCn1ncnc1CNCC[C@H](C)NC(=O)C1(C)CC1 | 1,732,694,983 | QKKJCMSYOYJSJP-NSHDSACASA-N | 279.388 | 1.083 | 0 | 10 | CDAE | null | CCn1ncnc1CNCC[C@H](C)NC(=O)C1(C)CC1 | true | CCC1CCCC1CCCCC(C)CC(C)C1(C)CC1 | O=C(NCCCNCc1ncn[nH]1)C1CC1 | 279.388 | 76.9654 | 1.0825 | 5 | 2 |
CCN[C@H](CSc1nccc(O)n1)[C@H](C)OC | 2,019,519,049 | JXHRGMPFNJYDAX-DTWKUNHWSA-N | 257.359 | 1.287 | 0 | 10 | CDAE | null | CCN[C@H](CSc1nccc(O)n1)[C@H](C)OC | true | CCCC(CCC1CCCC(C)C1)C(C)CC | c1cncnc1 | 257.359 | 68.3565 | 1.2873 | 6 | 2 |
CCOCCN1CC(NC(=O)C[C@@H]2CCC(F)(F)C2)C1 | 1,481,563,219 | ODCNZJQITIQSMR-NSHDSACASA-N | 290.354 | 1.649 | 0 | 10 | CDAE | null | CCOCCN1CC(NC(=O)C[C@@H]2CCC(F)(F)C2)C1 | true | CCCCCC1CC(CC(C)CC2CCC(C)(C)C2)C1 | O=C(CC1CCCC1)NC1CNC1 | 290.354 | 71.7687 | 1.6488 | 3 | 1 |
Cc1nc(C)n([C@@]2(C(=O)O)[C@H]3CC[C@@H]2C[C@H](N)C3)c1C | 2,285,852,795 | CDASSFNKVUWQDL-DHFHTIAQSA-N | 277.368 | 1.736 | 0 | 10 | CDAE | null | Cc1nc(C)n([C@]2(C(=O)O)[C@@H]3CC[C@H]2C[C@@H](N)C3)c1C | false | CC1CC2CCC(C1)C2(C(C)C)C1C(C)CC(C)C1C | c1cn(C2C3CCCC2CC3)cn1 | 277.368 | 75.4712 | 1.73556 | 4 | 2 |
CCN[C@H](c1ncnc2ncn(C)c12)[C@@H]1CC[C@H]1OC | 2,287,123,057 | HJRVIZWLBFUJCO-MXWKQRLJSA-N | 275.356 | 1.439 | 0 | 10 | CDAE | null | CCN[C@H](c1ncnc2ncn(C)c12)[C@@H]1CC[C@H]1OC | true | CCCC(C1CCC1CC)C1CCCC2CCC(C)C21 | c1nc(CC2CCC2)c2[nH]cnc2n1 | 275.356 | 76.2427 | 1.4389 | 6 | 1 |
C[C@@H]1CN(C)CC[C@@H]1N(C)c1ccnc(C(N)=S)c1 | 2,114,031,470 | LPEBBHIVYKLGOH-MFKMUULPSA-N | 278.425 | 1.492 | 0 | 10 | CDAE | null | C[C@@H]1CN(C)CC[C@@H]1N(C)c1ccnc(C(N)=S)c1 | true | CC1CCC(C(C)C2CCCC(C(C)C)C2)C(C)C1 | c1cc(NC2CCNCC2)ccn1 | 278.425 | 83.5934 | 1.4922 | 4 | 1 |
O=C(O)C1(N[C@@H]2C[C@H]3[C@H]4CC[C@@H](C4)[C@H]32)CCNCC1 | 2,345,064,209 | ZLTREHFFNBSQGU-JZRPKSSGSA-N | 264.369 | 1.217 | 0 | 10 | CDAE | null | O=C(O)C1(N[C@@H]2C[C@H]3[C@H]4CC[C@@H](C4)[C@H]32)CCNCC1 | true | CC(C)C1(CC2CC3C4CCC(C4)C23)CCCCC1 | C1CC(NC2CC3C4CCC(C4)C23)CCN1 | 264.369 | 71.8222 | 1.2174 | 3 | 3 |
Cc1ccnc2sc(C(=O)N3CC[C@H](CO)C3)c(N)c12 | 168,567,115 | UIPLRPOPPZOWAA-VIFPVBQESA-N | 291.376 | 1.641 | 0 | 10 | CDAE | null | Cc1ccnc2sc(C(=O)N3CC[C@H](CO)C3)c(N)c12 | true | CCC1CCC(C(C)C2CC3CCCC(C)C3C2C)C1 | O=C(c1cc2cccnc2s1)N1CCCC1 | 291.376 | 79.8657 | 1.64132 | 5 | 2 |
O=C(N1C[C@@H]2CCC[C@H](C1)N2)C1(c2cccnc2)CC1 | 565,833,822 | IGAZCJSCSVFQAT-OKILXGFUSA-N | 271.364 | 1.466 | 0 | 10 | CDAE | null | O=C(N1C[C@H]2CCC[C@@H](C1)N2)C1(c2cccnc2)CC1 | false | CC(C1CC2CCCC(C2)C1)C1(C2CCCCC2)CC1 | O=C(N1CC2CCCC(C1)N2)C1(c2cccnc2)CC1 | 271.364 | 76.2917 | 1.4661 | 3 | 1 |
NCc1ccc(-c2noc([C@@H]3CCO[C@H]3CN)n2)cc1 | 563,117,951 | DGVYYXKCYUWFPB-NEPJUHHUSA-N | 274.324 | 1.027 | 0 | 10 | CDAE | null | NCc1ccc(-c2noc([C@@H]3CCO[C@H]3CN)n2)cc1 | true | CCC1CCC(C2CCC(C3CCCC3CC)C2)CC1 | c1ccc(-c2noc(C3CCOC3)n2)cc1 | 274.324 | 73.7778 | 1.0265 | 6 | 2 |
Cc1cc(C(N)=O)ccc1CN1CC[C@H](O)CC1(C)C | 2,169,920,010 | FZKUOWPTACIBTP-AWEZNQCLSA-N | 276.38 | 1.829 | 0 | 10 | CDAE | null | Cc1cc(C(N)=O)ccc1CN1CC[C@H](O)CC1(C)C | true | CC1CCC(CC2CCC(C(C)C)CC2C)C(C)(C)C1 | c1ccc(CN2CCCCC2)cc1 | 276.38 | 79.4267 | 1.82922 | 3 | 2 |
CCOC[C@H]1CCCN1Cc1ccc(O)c(N)c1 | 696,540,707 | VPHVLIGYMBSVOC-GFCCVEGCSA-N | 250.342 | 1.975 | 0 | 10 | CDAE | null | CCOC[C@H]1CCCN1Cc1ccc(O)c(N)c1 | true | CCCCC1CCCC1CC1CCC(C)C(C)C1 | c1ccc(CN2CCCC2)cc1 | 250.342 | 72.4442 | 1.9753 | 4 | 2 |
CCOC(=O)C[C@H](O)CNC[C@H]1C[C@]1(C)C(F)F | 2,057,265,292 | VIHTXBYLGKUTBH-PTRXPTGYSA-N | 265.3 | 1.181 | 0 | 10 | CDAE | null | CCOC(=O)C[C@H](O)CNC[C@H]1C[C@]1(C)C(F)F | true | CCCC(C)CC(C)CCCC1CC1(C)C(C)C | C1CC1 | 265.3 | 62.3445 | 1.1814 | 4 | 2 |
CCCN[C@H]1CN(C(C)C)C[C@@H]1c1c(C)cnn1C | 2,100,678,709 | JBZZKYJXKDQXCA-KBPBESRZSA-N | 264.417 | 1.904 | 0 | 10 | CDAE | null | CCCN[C@H]1CN(C(C)C)C[C@@H]1c1c(C)cnn1C | true | CCCCC1CC(C(C)C)CC1C1C(C)CCC1C | c1cc(C2CCNC2)[nH]n1 | 264.417 | 79.4767 | 1.90432 | 4 | 1 |
CCCC1(CN=c2cc3n([nH]2)CCOC3)CCNCC1 | 2,207,284,982 | SFMRVXULNXFUMY-UHFFFAOYSA-N | 278.4 | 1.417 | 0 | 10 | CDAE | null | CCCC1(CN=c2cc3n([nH]2)CCOC3)CCNCC1 | true | CCCC1(CCC2CC3CCCCC3C2)CCCCC1 | c1c2n([nH]c1=NCC1CCNCC1)CCOC2 | 278.4 | 78.3134 | 1.417 | 4 | 2 |
COCCN(C[C@@H]1CC[C@@H](C(=O)O)C1)[C@@H](C)COC | 2,125,393,394 | KJQZZZPCYASTSX-YNEHKIRRSA-N | 273.373 | 1.471 | 0 | 10 | CDAE | null | COCCN(C[C@@H]1CC[C@@H](C(=O)O)C1)[C@@H](C)COC | true | CCCCC(CC1CCC(C(C)C)C1)C(C)CCC | C1CCCC1 | 273.373 | 73.2538 | 1.4706 | 4 | 1 |
CCCN[C@@H](c1cc(N(C)CC)ncn1)c1csnn1 | 2,158,155,969 | PIZBEGVGKGNNTK-ZDUSSCGKSA-N | 292.412 | 1.873 | 0 | 10 | CDAE | null | CCCN[C@@H](c1cc(N(C)CC)ncn1)c1csnn1 | true | CCCCC(C1CCCC1)C1CCCC(C(C)CC)C1 | c1cc(Cc2csnn2)ncn1 | 292.412 | 81.0217 | 1.8732 | 7 | 1 |
CCOC1(c2noc(-c3c[nH]nc3CN)n2)CCCC1 | 2,235,317,796 | HVNQPMFHNNAARB-UHFFFAOYSA-N | 277.328 | 1.724 | 0 | 10 | CDAE | null | CCOC1(c2noc(-c3c[nH]nc3CN)n2)CCCC1 | true | CCCC1(C2CCC(C3CCCC3CC)C2)CCCC1 | c1n[nH]cc1-c1nc(C2CCCC2)no1 | 277.328 | 71.5431 | 1.7242 | 6 | 2 |
Cc1ccc(C=CC(=O)N[C@H]2COCC[C@H]2O)s1 | 1,912,101,698 | BQCHDJFVYUIIAJ-NWDGAFQWSA-N | 267.35 | 1.336 | 0 | 10 | CDAE | null | Cc1ccc(C=CC(=O)N[C@H]2COCC[C@H]2O)s1 | true | CC1CCC(CCC(C)CC2CCCCC2C)C1 | O=C(C=Cc1cccs1)NC1CCCOC1 | 267.35 | 71.4635 | 1.33572 | 4 | 2 |
O=C(N[C@@H]1C[C@H]2CC[C@H]1C2)N[C@@H]1CC[C@H]1C(=O)O | 2,085,018,338 | LZYIHFXPYWAAOP-FBDQPXRJSA-N | 252.314 | 1.337 | 0 | 10 | CDAE | null | O=C(N[C@@H]1C[C@H]2CC[C@H]1C2)N[C@@H]1CC[C@H]1C(=O)O | true | CC(CC1CC2CCC1C2)CC1CCC1C(C)C | O=C(NC1CCC1)NC1CC2CCC1C2 | 252.314 | 65.0512 | 1.3374 | 2 | 3 |
CCC[C@H](CO)[C@@]1(N)[C@H]2C[C@@H]1CN(C(=O)OC(C)(C)C)C2 | 2,241,817,068 | HAYUFDDTJNJCLR-FOCJUVANSA-N | 298.427 | 1.979 | 0 | 10 | CDAE | null | CCC[C@H](CO)[C@]1(N)[C@@H]2C[C@H]1CN(C(=O)OC(C)(C)C)C2 | false | CCCC(CC)C1(C)C2CC(C(C)CC(C)(C)C)CC1C2 | C1NCC2CC1C2 | 298.427 | 81.8062 | 1.9793 | 4 | 2 |
Cc1ccc(CC(=O)NCCc2nccn2C)c(Cl)n1 | 1,352,879,170 | WLJRMVFDYVDZCN-UHFFFAOYSA-N | 292.77 | 1.678 | 0 | 10 | CDAE | null | Cc1ccc(CC(=O)NCCc2nccn2C)c(Cl)n1 | true | CC1CCC(CC(C)CCCC2CCCC2C)C(C)C1 | O=C(Cc1cccnc1)NCCc1ncc[nH]1 | 292.77 | 77.6097 | 1.67832 | 4 | 1 |
CCCNC[C@@H]1CC[C@H](CN(C)[C@@H](C)CN(C)C)O1 | 2,351,754,430 | DLCFGEZJXXMIAW-SOUVJXGZSA-N | 271.449 | 1.416 | 0 | 10 | CDAE | null | CCCNC[C@@H]1CC[C@H](CN(C)[C@@H](C)CN(C)C)O1 | true | CCCCCC1CCC(CC(C)C(C)CC(C)C)C1 | C1CCOC1 | 271.449 | 81.7017 | 1.4155 | 4 | 1 |
NCc1ccccc1S(=O)(=O)NC1CCCCC1 | 22,168,724 | NECCWLOCXNASTR-UHFFFAOYSA-N | 268.382 | 1.756 | 0 | 10 | CDAE | null | NCc1ccccc1S(=O)(=O)NC1CCCCC1 | true | CCC1CCCCC1C(C)(C)CC1CCCCC1 | O=S(=O)(NC1CCCCC1)c1ccccc1 | 268.382 | 71.5279 | 1.7563 | 3 | 2 |
CNCCCC[C@@H](C)OC[C@@H](C)N1CCOCC1 | 2,318,034,740 | GHGDHJSKKXWVJH-ZIAGYGMSSA-N | 258.406 | 1.502 | 0 | 10 | CDAE | null | CNCCCC[C@@H](C)OC[C@@H](C)N1CCOCC1 | true | CCCCCCC(C)CCC(C)C1CCCCC1 | C1COCCN1 | 258.406 | 75.0457 | 1.5019 | 4 | 1 |
CC(C)N(CCC(=O)O)C(=O)N[C@H]1CCC[C@H]1F | 2,055,354,422 | ZZUYFGONNBTMGD-ZJUUUORDSA-N | 260.309 | 1.772 | 0 | 10 | CDAE | null | CC(C)N(CCC(=O)O)C(=O)N[C@H]1CCC[C@H]1F | true | CC(C)CCC(C(C)C)C(C)CC1CCCC1C | C1CCCC1 | 260.309 | 65.1615 | 1.7717 | 2 | 2 |
COC[C@H]1CCOCCN1C(=O)[C@H]1CCC1(C)C | 1,973,944,096 | YFENPBLUBMXPLZ-VXGBXAGGSA-N | 255.358 | 1.687 | 0 | 10 | CDAE | null | COC[C@H]1CCOCCN1C(=O)[C@H]1CCC1(C)C | true | CCCC1CCCCCC1C(C)C1CCC1(C)C | O=C(C1CCC1)N1CCCOCC1 | 255.358 | 69.318 | 1.6865 | 3 | 0 |
CC(C)[C@@H](CNC(=O)[C@@H]1CCN(C)[C@@H]1C)NCC1CC1 | 1,401,324,017 | OHLURQCCSCTYTA-BPLDGKMQSA-N | 281.444 | 1.467 | 0 | 10 | CDAE | null | CC(C)[C@@H](CNC(=O)[C@@H]1CCN(C)[C@@H]1C)NCC1CC1 | true | CC(C)C(CCC1CC1)CCC(C)C1CCC(C)C1C | O=C(NCCNCC1CC1)C1CCNC1 | 281.444 | 82.5614 | 1.467 | 3 | 2 |
CCCN[C@@H](COC)CN1[C@H]2CC[C@@H]1[C@H]1CC[C@@H]2O1 | 1,900,531,836 | QHPLIEXMQTXILN-QMIVOQANSA-N | 268.401 | 1.395 | 0 | 10 | CDAE | null | CCCN[C@@H](COC)CN1[C@@H]2CC[C@H]1[C@@H]1CC[C@H]2O1 | false | CCCCC(CCC)CC1C2CCC1C1CCC2C1 | C1CC2NC1C1CCC2O1 | 268.401 | 75.3687 | 1.3952 | 4 | 1 |
Cc1ccnc(CN[C@H](C)[C@@H](C)NC(=O)CC(C)C)n1 | 1,485,117,994 | JRFGDXMAHKXCKI-CHWSQXEVSA-N | 278.4 | 1.814 | 0 | 10 | CDAE | null | Cc1ccnc(CN[C@H](C)[C@@H](C)NC(=O)CC(C)C)n1 | true | CC(C)CC(C)CC(C)C(C)CCC1CCCC(C)C1 | c1cncnc1 | 278.4 | 80.1304 | 1.81392 | 4 | 2 |
CC(C)(C)COC(=O)N[C@H]1C[C@@H]2CC[C@@H](N2)[C@@H]1F | 2,312,044,392 | CFZIFMYANWMZJQ-VLEAKVRGSA-N | 258.337 | 1.99 | 0 | 10 | CDAE | null | CC(C)(C)COC(=O)N[C@H]1C[C@@H]2CC[C@@H](N2)[C@@H]1F | true | CC(CCC(C)(C)C)CC1CC2CCC(C2)C1C | C1CC2CCC(C1)N2 | 258.337 | 67.1854 | 1.9897 | 3 | 2 |
COc1ccc(CNC(=O)N2C[C@H]3C[C@H]3C2)cc1N | 2,088,825,809 | OYIJMUPXNCPNJQ-PHIMTYICSA-N | 261.325 | 1.439 | 0 | 10 | CDAE | null | COc1ccc(CNC(=O)N2C[C@H]3C[C@H]3C2)cc1N | true | CCC1CCC(CCC(C)C2CC3CC3C2)CC1C | O=C(NCc1ccccc1)N1CC2CC2C1 | 261.325 | 72.8121 | 1.4387 | 3 | 2 |
CC(C)c1nnnn1C[C@H](CC(=O)O)C(F)(F)F | 2,059,436,234 | RHZWNRJTKJVTCN-LURJTMIESA-N | 266.223 | 1.45 | 0 | 10 | CDAE | null | CC(C)c1nnnn1C[C@H](CC(=O)O)C(F)(F)F | true | CC(C)CC(CC1CCCC1C(C)C)C(C)(C)C | c1nnn[nH]1 | 266.223 | 53.7038 | 1.4497 | 5 | 1 |
O=C(O)[C@]1(O[C@H]2CCCC23CC3)CNCC2(CC2)C1 | 2,126,898,026 | KBSZHDWFRMWLHA-XHDPSFHLSA-N | 265.353 | 1.933 | 0 | 10 | CDAE | null | O=C(O)[C@]1(O[C@H]2CCCC23CC3)CNCC2(CC2)C1 | true | CC(C)C1(CC2CCCC23CC3)CCCC2(CC2)C1 | C1CC(OC2CNCC3(CC3)C2)C2(C1)CC2 | 265.353 | 69.9115 | 1.9326 | 3 | 2 |
N=c1[nH]cc(C2CC2)c(=NC2C[C@@H]3[C@@H](C2)C3(F)F)[nH]1 | 2,225,123,617 | WUOUZIUYJVTWCW-NXEZZACHSA-N | 266.295 | 1.644 | 0 | 10 | CDAE | null | N=c1[nH]cc(C2CC2)c(=NC2C[C@@H]3[C@@H](C2)C3(F)F)[nH]1 | true | CC1CCC(C2CC2)C(CC2CC3C(C2)C3(C)C)C1 | N=c1[nH]cc(C2CC2)c(=NC2CC3CC3C2)[nH]1 | 266.295 | 63.4851 | 1.64407 | 2 | 3 |
COC(=O)[C@]1(C(=O)c2ncc(Cl)s2)CCCNC1 | 2,046,293,821 | CKDQVGFHBYCRDD-LLVKDONJSA-N | 288.756 | 1.522 | 0 | 10 | CDAE | null | COC(=O)[C@]1(C(=O)c2ncc(Cl)s2)CCCNC1 | true | CCC(C)C1(C(C)C2CCC(C)C2)CCCCC1 | O=C(c1nccs1)C1CCCNC1 | 288.756 | 68.0072 | 1.522 | 6 | 1 |
FC1(F)CCN(CCNC2[C@H]3CCC[C@H]2COC3)C1 | 2,112,827,557 | UWWDAVLDIZUWQG-RYUDHWBXSA-N | 274.355 | 1.732 | 0 | 10 | CDAE | null | FC1(F)CCN(CCNC2[C@H]3CCC[C@H]2COC3)C1 | true | CC1(C)CCC(CCCC2C3CCCC2CCC3)C1 | C1CC2COCC(C1)C2NCCN1CCCC1 | 274.355 | 69.4447 | 1.7321 | 3 | 1 |
CN(CCCNCCO)C[C@H]1CCCC(C)(C)O1 | 2,319,860,539 | KLXHEHVHHPGZMZ-CYBMUJFWSA-N | 258.406 | 1.238 | 0 | 10 | CDAE | null | CN(CCCNCCO)C[C@H]1CCCC(C)(C)O1 | true | CCCCCCCC(C)CC1CCCC(C)(C)C1 | C1CCOCC1 | 258.406 | 74.8725 | 1.2379 | 4 | 2 |
CC(C)OCCCN(C)C(=O)C[C@@H]1CC2(CC2)CN1 | 2,096,316,333 | HMYXCVHCRGQDTN-CYBMUJFWSA-N | 268.401 | 1.792 | 0 | 10 | CDAE | null | CC(C)OCCCN(C)C(=O)C[C@@H]1CC2(CC2)CN1 | true | CC(C)CCCCC(C)C(C)CC1CCC2(CC2)C1 | C1CC2(CC2)CN1 | 268.401 | 76.0337 | 1.7921 | 3 | 1 |
Cc1ccccc1[C@H](O)CN[C@H](C)CO[C@H]1CCOC1 | 819,147,420 | GMODBAYZBBCGJB-IJEWVQPXSA-N | 279.38 | 1.812 | 0 | 10 | CDAE | null | Cc1ccccc1[C@H](O)CN[C@H](C)CO[C@H]1CCOC1 | true | CC(CCC1CCCC1)CCC(C)C1CCCCC1C | c1ccc(CCNCCOC2CCOC2)cc1 | 279.38 | 78.7795 | 1.81202 | 4 | 2 |
CCN[C@@H](C)CN1CC[C@H](N2CCCCCC2)C1 | 2,036,463,632 | UAVJOWNHAZAQEJ-GJZGRUSLSA-N | 253.434 | 1.935 | 0 | 10 | CDAE | null | CCN[C@@H](C)CN1CC[C@H](N2CCCCCC2)C1 | true | CCCC(C)CC1CCC(C2CCCCCC2)C1 | C1CCCN(C2CCNC2)CC1 | 253.434 | 78.0247 | 1.9347 | 3 | 1 |
CN(C)CCCO[C@@]1(C(=O)O)C[C@H]2C[C@H]1C[C@H]2F | 2,055,686,531 | SHJIUMJTCWACBF-XZUYRWCXSA-N | 259.321 | 1.546 | 0 | 10 | CDAE | null | CN(C)CCCO[C@@]1(C(=O)O)C[C@H]2C[C@H]1C[C@H]2F | true | CC(C)CCCCC1(C(C)C)CC2CC1CC2C | C1CC2CCC1C2 | 259.321 | 65.2168 | 1.5461 | 3 | 1 |
CCc1nc(CNC[C@H]2CN3CCC2CC3)no1 | 2,050,567,710 | NPXHLRCAUUSAMC-NSHDSACASA-N | 250.346 | 1.063 | 0 | 10 | CDAE | null | CCc1nc(CNC[C@H]2CN3CCC2CC3)no1 | true | CCC1CCC(CCCC2CC3CCC2CC3)C1 | c1nc(CNCC2CN3CCC2CC3)no1 | 250.346 | 68.0367 | 1.0634 | 5 | 1 |
COC(=O)CN(C(=O)CC[C@H](N)C(F)(F)F)C(C)C | 385,742,676 | ZUVAEQPAUKUCGF-QMMMGPOBSA-N | 284.278 | 1.066 | 0 | 10 | CDAE | null | COC(=O)CN(C(=O)CC[C@H](N)C(F)(F)F)C(C)C | true | CCC(C)CC(C(C)C)C(C)CCC(C)C(C)(C)C | 284.278 | 62.1294 | 1.0662 | 4 | 1 | |
O=C(N[C@@H]1CCC[C@H]1CF)NC12CC(C(=O)O)(C1)C2 | 2,273,252,692 | ORGLANKEQHIKCY-NWYXOPSVSA-N | 270.304 | 1.431 | 0 | 10 | CDAE | null | O=C(N[C@@H]1CCC[C@H]1CF)NC12CC(C(=O)O)(C1)C2 | true | CCC1CCCC1CC(C)CC12CC(C(C)C)(C1)C2 | O=C(NC1CCCC1)NC12CC(C1)C2 | 270.304 | 65.4222 | 1.4311 | 2 | 3 |
CCCc1cnnc([C@@H](N)C2(O)C[C@H]3C=C[C@@H](C2)O3)c1 | 2,288,612,791 | BZZCRFAUAZLPNW-ZDGFDOJISA-N | 275.352 | 1.277 | 0 | 10 | CDAE | null | CCCc1cnnc([C@@H](N)C2(O)C[C@H]3C=C[C@@H](C2)O3)c1 | true | CCCC1CCCC(C(C)C2(C)CC3CCC(C3)C2)C1 | C1=CC2CC(Cc3cccnn3)CC1O2 | 275.352 | 74.9402 | 1.2774 | 5 | 2 |
COc1ccc(NN)nc1N(C)Cc1cnsc1 | 2,056,024,478 | XRMZRIIWCZVTRR-UHFFFAOYSA-N | 265.342 | 1.469 | 0 | 10 | CDAE | null | COc1ccc(NN)nc1N(C)Cc1cnsc1 | true | CCC1CCC(CC)C(C(C)CC2CCCC2)C1 | c1ccc(NCc2cnsc2)nc1 | 265.342 | 72.8201 | 1.4687 | 7 | 2 |
N[C@@H](c1ccnc2nccn12)C(O)(C1CC1)C1CC1 | 2,115,467,667 | NRHAYYFTCRAGFT-LBPRGKRZSA-N | 258.325 | 1.28 | 0 | 10 | CDAE | null | N[C@@H](c1ccnc2nccn12)C(O)(C1CC1)C1CC1 | true | CC(C1CCCC2CCCC21)C(C)(C1CC1)C1CC1 | c1cc(CC(C2CC2)C2CC2)n2ccnc2n1 | 258.325 | 70.3132 | 1.2802 | 5 | 2 |
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