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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CS[C@@H]1CNC[C@H]1N1CC[C@](O)(C(C)(C)C)C1 | 2,008,256,655 | HHMJCVLAMVUKHU-NQBHXWOUSA-N | 258.431 | 1.173 | 0 | 10 | CDAE | null | CS[C@@H]1CNC[C@H]1N1CC[C@](O)(C(C)(C)C)C1 | true | CCC1CCCC1C1CCC(C)(C(C)(C)C)C1 | C1CCN(C2CCNC2)C1 | 258.431 | 74.5555 | 1.1727 | 4 | 2 |
Cc1nc2ccc(NC(=O)[C@@H]3C[C@@H](O)CN3)cc2s1 | 37,015,902 | IBQQATCFZIEHPE-KOLCDFICSA-N | 277.349 | 1.266 | 0 | 10 | CDAE | null | Cc1nc2ccc(NC(=O)[C@@H]3C[C@@H](O)CN3)cc2s1 | true | CC1CCC(C(C)CC2CCC3CC(C)CC3C2)C1 | O=C(Nc1ccc2ncsc2c1)C1CCCN1 | 277.349 | 75.4012 | 1.26602 | 5 | 3 |
CCc1cnccc1[C@@H](N)[C@@H](O)C(C)(C)COC | 2,045,415,759 | XAAIHSXWOWMFKG-CHWSQXEVSA-N | 252.358 | 1.677 | 0 | 10 | CDAE | null | CCc1cnccc1[C@@H](N)[C@@H](O)C(C)(C)COC | true | CCCC(C)(C)C(C)C(C)C1CCCCC1CC | c1ccncc1 | 252.358 | 72.2072 | 1.6773 | 4 | 2 |
CCN[C@H](c1c(OC)cnn1CC)[C@]1(O)CCCOC1 | 2,148,242,441 | PKWBCRHXOGPMNT-KGLIPLIRSA-N | 283.372 | 1.104 | 0 | 10 | CDAE | null | CCN[C@H](c1c(OC)cnn1CC)[C@]1(O)CCCOC1 | true | CCCC(C1C(CC)CCC1CC)C1(C)CCCCC1 | c1cc(CC2CCCOC2)[nH]n1 | 283.372 | 75.8735 | 1.1037 | 6 | 2 |
CS(=O)(=O)C[C@@H]1CCCCN1C(=O)[C@@H]1CC[C@H]2C[C@H]2C1 | 569,226,478 | IGXRDVLZSZBVLL-CRWXNKLISA-N | 299.436 | 1.848 | 0 | 10 | CDAE | null | CS(=O)(=O)C[C@@H]1CCCCN1C(=O)[C@@H]1CC[C@H]2C[C@H]2C1 | true | CC(C1CCC2CC2C1)C1CCCCC1CC(C)(C)C | O=C(C1CCC2CC2C1)N1CCCCC1 | 299.436 | 78.0008 | 1.8483 | 3 | 0 |
CCN(C[C@H](O)COCCOC)[C@@H](C)C1CCC1 | 325,180,591 | APLMXJRSZZWWGQ-JSGCOSHPSA-N | 259.39 | 1.521 | 0 | 10 | CDAE | null | CCN(C[C@H](O)COCCOC)[C@@H](C)C1CCC1 | true | CCCCCCC(C)CC(CC)C(C)C1CCC1 | C1CCC1 | 259.39 | 72.7518 | 1.5208 | 4 | 1 |
COCC[C@@H](C[C@@](C)(O)C(=O)O)NC(=O)OC(C)(C)C | 1,951,953,122 | PSVDKWNUVGVFHM-TVQRCGJNSA-N | 291.344 | 1.142 | 0 | 10 | CDAE | null | COCC[C@@H](C[C@@](C)(O)C(=O)O)NC(=O)OC(C)(C)C | true | CCCCC(CC(C)CC(C)(C)C)CC(C)(C)C(C)C | 291.344 | 72.5273 | 1.1419 | 5 | 3 | |
CCOC(=O)C1=CC[C@@H](NC(=O)c2ccc(C)nn2)C1 | 862,884,116 | OEKHCFVKWSPBKM-LLVKDONJSA-N | 275.308 | 1.167 | 0 | 10 | CDAE | null | CCOC(=O)C1=CC[C@@H](NC(=O)c2ccc(C)nn2)C1 | true | CCCC(C)C1CCC(CC(C)C2CCC(C)CC2)C1 | O=C(NC1CC=CC1)c1cccnn1 | 275.308 | 71.9732 | 1.16672 | 5 | 1 |
CCCOc1cc([C@H](NC)c2coc(C)n2)ncn1 | 2,102,025,341 | KCHONXMUVGJSBJ-ZDUSSCGKSA-N | 262.313 | 1.871 | 0 | 10 | CDAE | null | CCCOc1cc([C@H](NC)c2coc(C)n2)ncn1 | true | CCCCC1CCCC(C(CC)C2CCC(C)C2)C1 | c1cc(Cc2cocn2)ncn1 | 262.313 | 69.9607 | 1.87062 | 6 | 1 |
O=C(O)c1cnc(Nc2ccc3c(c2)OCO3)nc1 | 71,585,063 | NNYGFSCPURQJRF-UHFFFAOYSA-N | 259.221 | 1.647 | 0 | 10 | CDAE | null | O=C(O)c1cnc(Nc2ccc3c(c2)OCO3)nc1 | true | CC(C)C1CCC(CC2CCC3CCCC3C2)CC1 | c1cnc(Nc2ccc3c(c2)OCO3)nc1 | 259.221 | 64.839 | 1.6471 | 6 | 2 |
CC[C@@H]([C@@H](C)N)S(=O)(=O)CCCCCCOC | 2,250,223,732 | YXECIGFDCKJCKJ-NEPJUHHUSA-N | 265.419 | 1.734 | 0 | 10 | CDAE | null | CC[C@@H]([C@@H](C)N)S(=O)(=O)CCCCCCOC | true | CCCCCCCCC(C)(C)C(CC)C(C)C | 265.419 | 71.8592 | 1.7338 | 4 | 1 | |
CC(C)=CCNC(=O)N[C@@H]1CCO[C@@](C)(C(=O)O)C1 | 2,092,421,089 | UUOGHCQESZDQOI-ZWNOBZJWSA-N | 270.329 | 1.274 | 0 | 10 | CDAE | null | CC(C)=CCNC(=O)N[C@@H]1CCO[C@@](C)(C(=O)O)C1 | true | CC(C)CCCC(C)CC1CCCC(C)(C(C)C)C1 | C1CCOCC1 | 270.329 | 70.9802 | 1.2741 | 3 | 3 |
CN[C@H]([C@H](O)c1csnn1)[C@@H]1[C@H]2CCCCC[C@H]21 | 2,049,195,987 | VGVLONIOLFVUHB-NELYUFSOSA-N | 267.398 | 1.986 | 0 | 10 | CDAE | null | CN[C@@H]([C@H]1[C@@H]2CCCCC[C@@H]21)[C@H](O)c1csnn1 | false | CCC(C(C)C1CCCC1)C1C2CCCCCC21 | c1snnc1CCC1C2CCCCCC21 | 267.398 | 71.2715 | 1.9858 | 5 | 2 |
CC(C)[C@@H]1CNCC[C@@H]1N1CCC[C@H](C(=O)O)C1 | 2,255,930,295 | XOCFBJKEAMTFDB-AVGNSLFASA-N | 254.374 | 1.417 | 0 | 10 | CDAE | null | CC(C)[C@@H]1CNCC[C@@H]1N1CCC[C@H](C(=O)O)C1 | true | CC(C)C1CCCC(C2CCCCC2C(C)C)C1 | C1CCN(C2CCNCC2)CC1 | 254.374 | 71.5355 | 1.4171 | 3 | 2 |
Cc1oc(=O)oc1CN(C)[C@H]1CCCOC1(C)C | 2,036,274,440 | LIPYKHIEKFWIPW-NSHDSACASA-N | 255.314 | 1.931 | 0 | 10 | CDAE | null | Cc1oc(=O)oc1CN(C)[C@H]1CCCOC1(C)C | true | CC1CC(C)C(CC(C)C2CCCCC2(C)C)C1 | O=c1occ(CNC2CCCOC2)o1 | 255.314 | 66.501 | 1.93062 | 5 | 0 |
COc1nsc([C@@]2(N)C[C@H]3CO[C@H]2C3)c1Cl | 2,244,340,577 | VTZYSBZHHSSBHU-JFWOZONXSA-N | 260.746 | 1.768 | 0 | 10 | CDAE | null | COc1nsc([C@@]2(N)C[C@H]3CO[C@H]2C3)c1Cl | true | CCC1CCC(C2(C)CC3CCC2C3)C1C | c1cc(C2CC3COC2C3)sn1 | 260.746 | 62.0054 | 1.7679 | 5 | 1 |
C[C@@H]1CCCN([C@]2(C(=O)O)C[C@H](N)C2(C)C)CC1 | 2,321,913,989 | OTRSBXWVDXDTIA-SUNKGSAMSA-N | 254.374 | 1.689 | 0 | 10 | CDAE | null | C[C@@H]1CCCN([C@]2(C(=O)O)C[C@H](N)C2(C)C)CC1 | true | CC1CCCC(C2(C(C)C)CC(C)C2(C)C)CC1 | C1CCCN(C2CCC2)CC1 | 254.374 | 71.3282 | 1.689 | 3 | 2 |
NC(=O)[C@]12CCC[C@H]1CN(Cc1ccnc(Cl)n1)C2 | 2,087,792,627 | NONYVRLDDSIIBB-ZANVPECISA-N | 280.759 | 1.217 | 0 | 10 | CDAE | null | NC(=O)[C@]12CCC[C@H]1CN(Cc1ccnc(Cl)n1)C2 | true | CC1CCCC(CC2CC3CCCC3(C(C)C)C2)C1 | c1cc(CN2CC3CCCC3C2)ncn1 | 280.759 | 71.2874 | 1.2174 | 4 | 1 |
C[C@H]1CN[C@H](C(=O)NCc2nccc(C(F)(F)F)n2)C1 | 2,192,449,448 | UUHWKMLPPASJJS-SFYZADRCSA-N | 288.273 | 1.11 | 0 | 10 | CDAE | null | C[C@H]1CN[C@H](C(=O)NCc2nccc(C(F)(F)F)n2)C1 | true | CC1CCC(C(C)CCC2CCCC(C(C)(C)C)C2)C1 | O=C(NCc1ncccn1)C1CCCN1 | 288.273 | 64.4524 | 1.1096 | 4 | 2 |
C1CO[C@@H]2C[C@H](N[C@H]3CCOC4(CCOCC4)C3)[C@@H]2C1 | 1,972,238,798 | FRTMBVRMNZCVGV-ZQDZILKHSA-N | 281.396 | 1.872 | 0 | 10 | CDAE | null | C1CO[C@@H]2C[C@H](N[C@H]3CCOC4(CCOCC4)C3)[C@@H]2C1 | true | C1CCC2(CC1)CCCC(CC1CC3CCCCC31)C2 | C1COC2CC(NC3CCOC4(CCOCC4)C3)C2C1 | 281.396 | 75.7627 | 1.8717 | 4 | 1 |
CC[C@@H](N)C1(CC(=O)OC)CCC(N(C)C)CC1 | 715,187,720 | BWSIRFVXNOZAGT-MBHSVXNSSA-N | 256.39 | 1.777 | 0 | 10 | CDAE | null | CC[C@@H](N)C1(CC(=O)OC)CCC(N(C)C)CC1 | true | CCC(C)CC1(C(C)CC)CCC(C(C)C)CC1 | C1CCCCC1 | 256.39 | 73.2754 | 1.7774 | 4 | 1 |
CC1(C)CCCN(C(=O)c2cc[nH]c(=N)c2Cl)[C@H]1CO | 2,185,819,870 | PZZJEXGFADCNMI-JTQLQIEISA-N | 297.786 | 1.771 | 0 | 10 | CDAE | null | CC1(C)CCCN(C(=O)c2cc[nH]c(=N)c2Cl)[C@H]1CO | true | CCC1C(C(C)C2CCCC(C)C2C)CCCC1(C)C | N=c1cc(C(=O)N2CCCCC2)cc[nH]1 | 297.786 | 76.5827 | 1.77067 | 3 | 3 |
CCN(CC)C[C@@H](N)c1cccc(S(=O)(=O)CC)c1 | 2,353,162,978 | LOJQTQCLHQDTKK-CQSZACIVSA-N | 284.425 | 1.822 | 0 | 10 | CDAE | null | CCN(CC)C[C@@H](N)c1cccc(S(=O)(=O)CC)c1 | true | CCC(CC)CC(C)C1CCCC(C(C)(C)CC)C1 | c1ccccc1 | 284.425 | 78.8852 | 1.8218 | 4 | 1 |
CC(C)(C)N1CC[C@H]1CNC(=O)[C@]1(C)C[C@H]2CC[C@H]1O2 | 617,008,884 | NRXIKBJVGMNNBF-VPWBDBDCSA-N | 280.412 | 1.933 | 0 | 10 | CDAE | null | CC(C)(C)N1CC[C@H]1CNC(=O)[C@]1(C)C[C@H]2CC[C@H]1O2 | true | CC(CCC1CCC1C(C)(C)C)C1(C)CC2CCC1C2 | O=C(NCC1CCN1)C1CC2CCC1O2 | 280.412 | 78.4927 | 1.933 | 3 | 1 |
O=C(O)[C@@]1(NOC2CCCCC2)CSC2(CNC2)C1 | 2,351,406,151 | AKBYGNSBTVIYEP-ZDUSSCGKSA-N | 286.397 | 1.143 | 0 | 10 | CDAE | null | O=C(O)[C@@]1(NOC2CCCCC2)CSC2(CNC2)C1 | true | CC(C)C1(CCC2CCCCC2)CCC2(CCC2)C1 | C1CCC(ONC2CSC3(CNC3)C2)CC1 | 286.397 | 74.1362 | 1.1426 | 5 | 3 |
CN(C(=O)N[C@H]1C[C@H]2CC[C@@]1(CO)C2)C1CCC1 | 2,042,822,640 | UCQVLQSRFPIWRC-OSMZGAPFSA-N | 252.358 | 1.731 | 0 | 10 | CDAE | null | CN(C(=O)N[C@H]1C[C@H]2CC[C@@]1(CO)C2)C1CCC1 | true | CCC12CCC(CC1CC(C)C(C)C1CCC1)C2 | O=C(NC1CCC1)NC1CC2CCC1C2 | 252.358 | 69.1985 | 1.7314 | 2 | 2 |
Cc1cccc(CN[C@H]2C[C@H](Cn3ccnn3)C2)n1 | 2,128,371,950 | OYAUURIEEUKUKH-MQMHXKEQSA-N | 257.341 | 1.55 | 0 | 10 | CDAE | null | Cc1cccc(CN[C@H]2C[C@H](Cn3ccnn3)C2)n1 | true | CC1CCCC(CCC2CC(CC3CCCC3)C2)C1 | c1ccc(CNC2CC(Cn3ccnn3)C2)nc1 | 257.341 | 72.3477 | 1.54992 | 5 | 1 |
C[C@@H]1OC[C@](N)(c2c(C(F)(F)F)cnn2C)[C@@H]1C | 2,037,146,837 | MRUVMKOTMXJLNP-MATHAZKKSA-N | 263.263 | 1.648 | 0 | 10 | CDAE | null | C[C@@H]1OC[C@](N)(c2c(C(F)(F)F)cnn2C)[C@@H]1C | true | CC1CCC(C)(C2C(C)CCC2C(C)(C)C)C1C | c1cc(C2CCOC2)[nH]n1 | 263.263 | 58.6534 | 1.6477 | 4 | 1 |
CCC(=CCN1CCC2(CCNCC2)C1)C(=O)O | 2,044,880,089 | PWEGLKJKHXJXAO-UHFFFAOYSA-N | 252.358 | 1.483 | 0 | 10 | CDAE | null | CCC(=CCN1CCC2(CCNCC2)C1)C(=O)O | true | CCC(CCC1CCC2(CCCCC2)C1)C(C)C | C1CC2(CCN1)CCNC2 | 252.358 | 71.6035 | 1.4829 | 3 | 2 |
CCN[C@H]1[C@@H](CN(C)CC2CSC2)COC1(C)C | 718,235,241 | KORSARPQPHWQJW-STQMWFEESA-N | 272.458 | 1.684 | 0 | 10 | CDAE | null | CCN[C@H]1[C@@H](CN(C)CC2CSC2)COC1(C)C | true | CCCC1C(CC(C)CC2CCC2)CCC1(C)C | C1CC(CNCC2CSC2)CO1 | 272.458 | 79.2977 | 1.6843 | 4 | 1 |
COCCOCCOCCCN1C[C@@H](C)[C@@](C)(CO)C1 | 694,676,991 | LJYBURIURODJBR-HUUCEWRRSA-N | 289.416 | 1.006 | 0 | 10 | CDAE | null | COCCOCCOCCCN1C[C@@H](C)[C@@](C)(CO)C1 | true | CCCCCCCCCCCC1CC(C)C(C)(CC)C1 | C1CCNC1 | 289.416 | 78.9278 | 1.0064 | 5 | 1 |
CCN[C@@H](c1cccnn1)[C@@H](O)c1nc(C)c(C)s1 | 2,101,036,765 | NULQOCISAWDWDY-NWDGAFQWSA-N | 278.381 | 1.934 | 0 | 10 | CDAE | null | CCN[C@@H](c1cccnn1)[C@@H](O)c1nc(C)c(C)s1 | true | CCCC(C1CCCCC1)C(C)C1CC(C)C(C)C1 | c1cnnc(CCc2nccs2)c1 | 278.381 | 74.9975 | 1.93414 | 6 | 2 |
CCc1cnc([C@H](CN)N2CCCO[C@@H](C)C2)nc1 | 2,130,541,757 | QIUYQWXXWJKKTD-AAEUAGOBSA-N | 264.373 | 1.15 | 0 | 10 | CDAE | null | CCc1cnc([C@H](CN)N2CCCO[C@@H](C)C2)nc1 | true | CCC1CCC(C(CC)C2CCCCC(C)C2)CC1 | c1cnc(CN2CCCOCC2)nc1 | 264.373 | 74.8094 | 1.1496 | 5 | 1 |
COC[C@@]1(CNC(=O)[C@@H]2[C@H]3CN[C@@H]2C3)CC=CCC1 | 2,333,034,686 | CUJJRGNRRISHRP-BHPKHCPMSA-N | 264.369 | 1.083 | 0 | 10 | CDAE | null | COC[C@@]1(CNC(=O)[C@@H]2[C@H]3CN[C@@H]2C3)CC=CCC1 | true | CCCC1(CCC(C)C2C3CCC2C3)CCCCC1 | O=C(NCC1CC=CCC1)C1C2CNC1C2 | 264.369 | 73.6974 | 1.0834 | 3 | 2 |
CCCOc1nccnc1OC[C@@H]1C[C@H](N)[C@@H]2C[C@@H]12 | 2,110,576,134 | OHSDLCDREKJRGO-YFKTTZPYSA-N | 263.341 | 1.628 | 0 | 10 | CDAE | null | CCCOc1nccnc1OC[C@@H]1C[C@H](N)[C@@H]2C[C@@H]12 | true | CCCCC1CCCCC1CCC1CC(C)C2CC12 | c1cnc(OCC2CCC3CC23)cn1 | 263.341 | 70.9924 | 1.6275 | 5 | 1 |
CN=c1cc(C)c(S(=O)(=O)N[C@H]2CC[C@H]3C[C@@H]2C3)c[nH]1 | 2,189,623,696 | ATMIAOYAJOKSIL-TUAOUCFPSA-N | 295.408 | 1.321 | 0 | 10 | CDAE | null | CN=c1cc(C)c(S(=O)(=O)N[C@H]2CC[C@H]3C[C@@H]2C3)c[nH]1 | true | CCC1CCC(C(C)(C)CC2CCC3CC2C3)C(C)C1 | N=c1ccc(S(=O)(=O)NC2CCC3CC2C3)c[nH]1 | 295.408 | 76.5742 | 1.32052 | 3 | 2 |
Fc1ccc(=NCc2cccc(OC(F)F)n2)[nH]n1 | 2,125,370,573 | LNQFNAYKQJEUNC-UHFFFAOYSA-N | 270.214 | 1.646 | 0 | 10 | CDAE | null | Fc1ccc(=NCc2cccc(OC(F)F)n2)[nH]n1 | true | CC(C)CC1CCCC(CCC2CCC(C)CC2)C1 | c1ccc(CN=c2cccn[nH]2)nc1 | 270.214 | 58.6817 | 1.6461 | 4 | 1 |
CCNC[C@@H]1CCCCN1C(=O)NC1CCOCC1 | 1,893,257,024 | YSLMUSNEPGCXOR-ZDUSSCGKSA-N | 269.389 | 1.339 | 0 | 10 | CDAE | null | CCNC[C@@H]1CCCCN1C(=O)NC1CCOCC1 | true | CCCCC1CCCCC1C(C)CC1CCCCC1 | O=C(NC1CCOCC1)N1CCCCC1 | 269.389 | 75.2614 | 1.339 | 3 | 2 |
Cc1ncc([C@H](CN)N2CC[C@@H](COC(C)C)C2)cn1 | 2,159,080,910 | VKESZFYKAFXYFR-HIFRSBDPSA-N | 278.4 | 1.532 | 0 | 10 | CDAE | null | Cc1ncc([C@H](CN)N2CC[C@@H](COC(C)C)C2)cn1 | true | CCC(C1CCC(C)CC1)C1CCC(CCC(C)C)C1 | c1ncc(CN2CCCC2)cn1 | 278.4 | 79.3324 | 1.53172 | 5 | 1 |
CN(C)CCNC(=O)CCc1ccc(F)c(F)c1 | 46,116,534 | NXSBZWJHJYUAAF-UHFFFAOYSA-N | 256.296 | 1.575 | 0 | 10 | CDAE | null | CN(C)CCNC(=O)CCc1ccc(F)c(F)c1 | true | CC(C)CCCC(C)CCC1CCC(C)C(C)C1 | c1ccccc1 | 256.296 | 66.2427 | 1.5752 | 2 | 1 |
C[C@@H]1C[C@H](C(=O)O)[C@H](C(=O)NC[C@H](F)C(F)(F)F)C1 | 2,123,141,030 | DYXVSIBRVVRNOA-YWIQKCBGSA-N | 285.237 | 1.75 | 0 | 10 | CDAE | null | C[C@@H]1C[C@H](C(=O)O)[C@H](C(=O)NC[C@H](F)C(F)(F)F)C1 | true | CC1CC(C(C)C)C(C(C)CCC(C)C(C)(C)C)C1 | C1CCCC1 | 285.237 | 56.9745 | 1.7499 | 2 | 2 |
CCCNCCC[C@H](C)N(C)[C@@H]1CS(=O)(=O)C1(C)C | 2,097,548,124 | YRQHKYSHUXSNFU-QWHCGFSZSA-N | 290.473 | 1.662 | 0 | 10 | CDAE | null | CCCNCCC[C@H](C)N(C)[C@@H]1CS(=O)(=O)C1(C)C | true | CCCCCCCC(C)C(C)C1CC(C)(C)C1(C)C | O=S1(=O)CCC1 | 290.473 | 81.2735 | 1.6621 | 4 | 1 |
CN(C(=O)[C@@H]1C[C@@H]2CCCC[C@@H]21)[C@H]1CCCCNC1=O | 931,600,769 | JNZRHRXDCSTTPW-FQUUOJAGSA-N | 278.396 | 1.94 | 0 | 10 | CDAE | null | CN(C(=O)[C@@H]1C[C@@H]2CCCC[C@@H]21)[C@H]1CCCCNC1=O | true | CC1CCCCCC1C(C)C(C)C1CC2CCCCC21 | O=C1NCCCCC1NC(=O)C1CC2CCCCC21 | 278.396 | 76.9737 | 1.9398 | 2 | 1 |
O=C(O)c1ncsc1NC[C@@H]1CC2(CC2)CO1 | 2,001,650,281 | ZQNDPMVXYJQCNI-ZETCQYMHSA-N | 254.311 | 1.822 | 0 | 10 | CDAE | null | O=C(O)c1ncsc1NC[C@@H]1CC2(CC2)CO1 | true | CC(C)C1CCCC1CCC1CCC2(CC2)C1 | c1ncc(NCC2CC3(CC3)CO2)s1 | 254.311 | 63.587 | 1.8223 | 5 | 2 |
COC[C@@H]1CCCN1[C@H]1CCC(C)(C)[C@@](N)(C(=O)O)C1 | 2,155,399,752 | HGFPICZYJAEUCT-HUBLWGQQSA-N | 284.4 | 1.458 | 0 | 10 | CDAE | null | COC[C@@H]1CCCN1[C@H]1CCC(C)(C)[C@@](N)(C(=O)O)C1 | true | CCCC1CCCC1C1CCC(C)(C)C(C)(C(C)C)C1 | C1CCC(N2CCCC2)CC1 | 284.4 | 77.5782 | 1.458 | 4 | 2 |
CCCN1CC[C@H]([C@H](N)[C@]23C[C@H]2[C@H](C)C3)S1(=O)=O | 2,308,851,352 | ABGMEBSPDHUZLJ-RXGFPQBGSA-N | 272.414 | 1.174 | 0 | 10 | CDAE | null | CCCN1CC[C@H]([C@H](N)[C@@]23C[C@@H](C)[C@@H]2C3)S1(=O)=O | false | CCCC1CCC(C(C)C23CC(C)C2C3)C1(C)C | O=S1(=O)NCCC1CC12CCC1C2 | 272.414 | 71.4852 | 1.1739 | 3 | 1 |
COc1c(Cl)ccc([C@@H](O)c2cnn(C)c2N)c1F | 2,138,593,357 | WABQYXRFBUNXES-SNVBAGLBSA-N | 285.706 | 1.885 | 0 | 10 | CDAE | null | COc1c(Cl)ccc([C@@H](O)c2cnn(C)c2N)c1F | true | CCC1C(C)CCC(C(C)C2CCC(C)C2C)C1C | c1ccc(Cc2cn[nH]c2)cc1 | 285.706 | 69.6442 | 1.8851 | 5 | 2 |
CN[C@H](CC(=O)N1C[C@H]2C[C@H]1[C@@H]1C[C@@H]21)C(F)(F)F | 2,041,541,311 | QEUGUSLRCAFEGA-MQIGXGKASA-N | 262.275 | 1.394 | 0 | 10 | CDAE | null | CN[C@H](CC(=O)N1C[C@H]2C[C@H]1[C@@H]1C[C@@H]21)C(F)(F)F | true | CCC(CC(C)C1CC2CC1C1CC21)C(C)(C)C | C1NC2CC1C1CC21 | 262.275 | 58.7247 | 1.3936 | 2 | 1 |
Cc1cc(F)cnc1N[C@@H]1C[C@@H]2NCCO[C@H]2C1 | 2,320,017,820 | VKBNUGGKOKEEHT-WOPDTQHZSA-N | 251.305 | 1.46 | 0 | 10 | CDAE | null | Cc1cc(F)cnc1N[C@@H]1C[C@@H]2NCCO[C@H]2C1 | true | CC1CCC(CC2CC3CCCCC3C2)C(C)C1 | c1ccc(NC2CC3NCCOC3C2)nc1 | 251.305 | 67.1074 | 1.46042 | 4 | 2 |
C[C@@H]1SCC[C@H]1N[C@]1(C(=O)O)CCOC1(C)C | 2,305,521,121 | ANOKWJNHLVBTEI-SBMIAAHKSA-N | 259.371 | 1.492 | 0 | 10 | CDAE | null | C[C@@H]1SCC[C@H]1N[C@]1(C(=O)O)CCOC1(C)C | true | CC1CCCC1CC1(C(C)C)CCCC1(C)C | C1CC(NC2CCSC2)CO1 | 259.371 | 68.4755 | 1.4923 | 4 | 2 |
C[C@@H]1C[C@H](CN(C)Cc2cccnc2C(N)=S)CO1 | 2,101,812,824 | ZIVZYUSCWAXUJF-GHMZBOCLSA-N | 279.409 | 1.573 | 0 | 10 | CDAE | null | C[C@@H]1C[C@H](CN(C)Cc2cccnc2C(N)=S)CO1 | true | CC1CCC(CC(C)CC2CCCCC2C(C)C)C1 | c1cncc(CNCC2CCOC2)c1 | 279.409 | 79.9794 | 1.5726 | 4 | 1 |
CC(C)[C@H](N)C(C)(C)C(=O)NCC12COC(C)(C1)C2 | 1,973,920,811 | CFAIUWWUMTUCQB-QGLTVNCISA-N | 268.401 | 1.681 | 0 | 10 | CDAE | null | CC(C)[C@H](N)C(C)(C)C(=O)NCC12COC(C)(C1)C2 | true | CC(C)C(C)C(C)(C)C(C)CCC12CCC(C)(C1)C2 | C1OC2CC1C2 | 268.401 | 75.6281 | 1.6812 | 3 | 2 |
C[C@@H](F)CN1CCN([C@@H]2CCCNCCC2(F)F)CC1 | 2,196,977,563 | LAOOBQSDSSDSJR-CHWSQXEVSA-N | 293.377 | 1.739 | 0 | 10 | CDAE | null | C[C@@H](F)CN1CCN([C@@H]2CCCNCCC2(F)F)CC1 | true | CC(C)CC1CCC(C2CCCCCCC2(C)C)CC1 | C1CNCCCC(N2CCNCC2)C1 | 293.377 | 74.0387 | 1.7394 | 3 | 1 |
C[C@@H]1C[C@H](N)CCN1C(=O)c1cccc2nccn12 | 1,970,904,679 | SCECCCYVGMHZCR-GHMZBOCLSA-N | 258.325 | 1.286 | 0 | 10 | CDAE | null | C[C@@H]1C[C@H](N)CCN1C(=O)c1cccc2nccn12 | true | CC1CCC(C(C)C2CCCC3CCCC32)C(C)C1 | O=C(c1cccc2nccn12)N1CCCCC1 | 258.325 | 72.8999 | 1.2861 | 4 | 1 |
O=C(NC[C@@H](O)CC(F)(F)F)[C@@]12CCCCN1CCC2 | 2,186,101,796 | FIFUGTJNKQNYBK-JQWIXIFHSA-N | 294.317 | 1.434 | 0 | 10 | CDAE | null | O=C(NC[C@@H](O)CC(F)(F)F)[C@@]12CCCCN1CCC2 | true | CC(CCC(C)C12CCCCC1CCC2)CC(C)(C)C | C1CCN2CCCC2C1 | 294.317 | 67.0775 | 1.4344 | 3 | 2 |
CN[C@]1(CO)CC[C@H](OCc2ccc(OC)cc2)C1 | 403,804,656 | BCGHNUFRBOLGSS-LSDHHAIUSA-N | 265.353 | 1.715 | 0 | 10 | CDAE | null | CN[C@]1(CO)CC[C@H](OCc2ccc(OC)cc2)C1 | true | CCC1CCC(CCC2CCC(CC)(CC)C2)CC1 | c1ccc(COC2CCCC2)cc1 | 265.353 | 74.2985 | 1.7148 | 4 | 2 |
NCCOCCOc1ccc(Cl)cc1C(=O)O | 2,009,441,148 | FEOSEWCCEILSQU-UHFFFAOYSA-N | 259.689 | 1.392 | 0 | 10 | CDAE | null | NCCOCCOc1ccc(Cl)cc1C(=O)O | true | CCCCCCCC1CCC(C)CC1C(C)C | c1ccccc1 | 259.689 | 63.7797 | 1.3923 | 4 | 2 |
CCN1CC[C@H]2CC[C@@H](C1)N2C(=O)NCc1ccnn1C | 176,409,179 | LUKBMRUEIRQSEV-OCCSQVGLSA-N | 291.399 | 1.188 | 0 | 10 | CDAE | null | CCN1CC[C@H]2CC[C@@H](C1)N2C(=O)NCc1ccnn1C | true | CCC1CCC2CCC(C1)C2C(C)CCC1CCCC1C | O=C(NCc1ccn[nH]1)N1C2CCNCC1CC2 | 291.399 | 80.8237 | 1.1883 | 4 | 1 |
CC(=O)N1CCCN(C2CCC3(CCCN3)CC2)CC1 | 2,167,910,530 | VCLANTKCXNMUNJ-UHFFFAOYSA-N | 279.428 | 1.605 | 0 | 10 | CDAE | null | CC(=O)N1CCCN(C2CCC3(CCCN3)CC2)CC1 | true | CC(C)C1CCCC(C2CCC3(CCCC3)CC2)CC1 | C1CNCCN(C2CCC3(CCCN3)CC2)C1 | 279.428 | 80.6677 | 1.6054 | 3 | 1 |
NCc1nc(C(=O)Nc2cc(F)c(F)c(F)c2)co1 | 2,097,175,386 | YWXZTVXOJVKNLT-UHFFFAOYSA-N | 271.198 | 1.803 | 0 | 10 | CDAE | null | NCc1nc(C(=O)Nc2cc(F)c(F)c(F)c2)co1 | true | CCC1CCC(C(C)CC2CC(C)C(C)C(C)C2)C1 | O=C(Nc1ccccc1)c1cocn1 | 271.198 | 58.6636 | 1.8029 | 4 | 2 |
CC(C)C[C@@H]1C[C@@H]1N[C@@]1(C(=O)O)CC[C@@H](CN)C1 | 2,322,939,403 | NJFNDFVTKAFWBY-NMKXLXIOSA-N | 254.374 | 1.593 | 0 | 10 | CDAE | null | CC(C)C[C@@H]1C[C@@H]1N[C@@]1(C(=O)O)CC[C@@H](CN)C1 | true | CCC1CCC(CC2CC2CC(C)C)(C(C)C)C1 | C1CCC(NC2CC2)C1 | 254.374 | 71.2479 | 1.5928 | 3 | 3 |
C[C@H]1CCCC[C@@H]1S(=O)(=O)N[C@@H]1CNC[C@H]1C | 721,975,122 | ZYNTYHNJCVAREM-QCNOEVLYSA-N | 260.403 | 1.092 | 0 | 10 | CDAE | null | C[C@@H]1CNC[C@H]1NS(=O)(=O)[C@H]1CCCC[C@@H]1C | false | CC1CCCC1CC(C)(C)C1CCCCC1C | O=S(=O)(NC1CCNC1)C1CCCCC1 | 260.403 | 69.2972 | 1.0924 | 3 | 2 |
C[C@H]1NCCC[C@@H]1N[C@H]1CCN(Cc2ccccc2)C1 | 2,241,867,479 | PIMZDWMPZFLBTP-PVAVHDDUSA-N | 273.424 | 1.991 | 0 | 10 | CDAE | null | C[C@H]1NCCC[C@@H]1N[C@H]1CCN(Cc2ccccc2)C1 | true | CC1CCCCC1CC1CCC(CC2CCCCC2)C1 | c1ccc(CN2CCC(NC3CCCNC3)C2)cc1 | 273.424 | 83.7464 | 1.991 | 3 | 2 |
C[C@H](NC(=O)N[C@@]1(C(=O)O)C[C@H]1C)c1ccoc1 | 2,058,263,420 | PKYILSDJNKYXPT-LWINAJNOSA-N | 252.27 | 1.503 | 0 | 10 | CDAE | null | C[C@H](NC(=O)N[C@@]1(C(=O)O)C[C@H]1C)c1ccoc1 | true | CC(CC(C)C1CCCC1)CC1(C(C)C)CC1C | O=C(NCc1ccoc1)NC1CC1 | 252.27 | 62.9382 | 1.503 | 3 | 3 |
C[C@@H]1CC[C@@](CO)(CN2C[C@@H](O)CCC23CC3)C1 | 2,220,274,556 | WXNIVYYZTJWKDD-RDBSUJKOSA-N | 253.386 | 1.774 | 0 | 10 | CDAE | null | C[C@@H]1CC[C@@](CO)(CN2C[C@@H](O)CCC23CC3)C1 | true | CCC1(CC2CC(C)CCC23CC3)CCC(C)C1 | C1CCC(CN2CCCCC23CC3)C1 | 253.386 | 71.3126 | 1.7744 | 3 | 2 |
CCCN[C@](CO)(CCC)CN1C[C@@H]2C[C@@H]2[C@H]2C[C@@H]21 | 2,142,692,748 | UQOGUORQWGNULM-ARKGTOAJSA-N | 266.429 | 1.857 | 0 | 10 | CDAE | null | CCCN[C@](CO)(CCC)CN1C[C@@H]2C[C@@H]2[C@H]2C[C@@H]21 | true | CCCCC(CC)(CCC)CC1CC2CC2C2CC12 | C1NC2CC2C2CC12 | 266.429 | 78.0835 | 1.8574 | 3 | 2 |
O=C(c1ccncc1C(F)(F)F)[C@@]1(O)C[C@@H]2CN[C@H]1C2 | 2,355,661,064 | WIKYMRNFNOZURS-INNHCVQGSA-N | 286.253 | 1.396 | 0 | 10 | CDAE | null | O=C(c1ccncc1C(F)(F)F)[C@@]1(O)C[C@@H]2CN[C@H]1C2 | true | CC(C1CCCCC1C(C)(C)C)C1(C)CC2CCC1C2 | O=C(c1ccncc1)C1CC2CNC1C2 | 286.253 | 63.034 | 1.396 | 4 | 2 |
CCN(CC)[C@H](C)CN1c2ccccc2N(C)S1(=O)=O | 2,177,614,753 | HJYZKECQQAJRGQ-GFCCVEGCSA-N | 297.424 | 1.918 | 0 | 10 | CDAE | null | CCN(CC)[C@H](C)CN1c2ccccc2N(C)S1(=O)=O | true | CCC(CC)C(C)CC1C2CCCCC2C(C)C1(C)C | O=S1(=O)Nc2ccccc2N1 | 297.424 | 83.4938 | 1.9179 | 3 | 0 |
O=C(C[C@H]1COCCN1)C[C@@H]1C[C@H]1C1CCOCC1 | 2,332,809,830 | XMVYZYSXSKCMDW-IPYPFGDCSA-N | 267.369 | 1.387 | 0 | 10 | CDAE | null | O=C(C[C@H]1COCCN1)C[C@@H]1C[C@H]1C1CCOCC1 | true | CC(CC1CCCCC1)CC1CC1C1CCCCC1 | O=C(CC1COCCN1)CC1CC1C1CCOCC1 | 267.369 | 71.9907 | 1.3868 | 4 | 1 |
N[C@H](CS(=O)(=O)[C@@H]1C[C@@H]2C[C@@H]2C1)[C@H]1CC12CCC2 | 2,257,870,981 | QWNRMMSMFDMPBL-KSSYENDESA-N | 269.41 | 1.717 | 0 | 10 | CDAE | null | N[C@H](CS(=O)(=O)[C@H]1C[C@H]2C[C@H]2C1)[C@H]1CC12CCC2 | false | CC(CC(C)(C)C1CC2CC2C1)C1CC12CCC2 | O=S(=O)(CCC1CC12CCC2)C1CC2CC2C1 | 269.41 | 70.7722 | 1.7172 | 3 | 1 |
COCC[C@@H](C)N=c1[nH]c(=N)[nH]c2c1CC(C)(C)C2 | 2,137,473,885 | OXJUKGJTHHWKOI-SECBINFHSA-N | 264.373 | 1.273 | 0 | 10 | CDAE | null | COCC[C@@H](C)N=c1[nH]c(=N)[nH]c2c1CC(C)(C)C2 | true | CCCCC(C)CC1CC(C)CC2CC(C)(C)CC12 | N=c1[nH]c2c(c(=N)[nH]1)CCC2 | 264.373 | 73.7051 | 1.27277 | 3 | 3 |
N[C@@H]1CCCC[C@@H]1N1[C@H]2CC[C@H]1[C@@H]1C[C@@]1(C(=O)O)C2 | 1,891,508,255 | XHODDRJJOTZAMW-WBSYEDSCSA-N | 264.369 | 1.584 | 0 | 10 | CDAE | null | N[C@@H]1CCCC[C@@H]1N1[C@H]2CC[C@H]1[C@@H]1C[C@@]1(C(=O)O)C2 | true | CC1CCCCC1C1C2CCC1C1CC1(C(C)C)C2 | C1CCC(N2C3CCC2C2CC2C3)CC1 | 264.369 | 71.6732 | 1.5839 | 3 | 2 |
CCCOC[C@@H]1CCN(C(=O)[C@@H](N)C2CC(F)(F)C2)C1 | 2,159,082,475 | IWEVQZZBYMQDHT-PWSUYJOCSA-N | 290.354 | 1.634 | 0 | 10 | CDAE | null | CCCOC[C@@H]1CCN(C(=O)[C@@H](N)C2CC(F)(F)C2)C1 | true | CCCCCC1CCC(C(C)C(C)C2CC(C)(C)C2)C1 | O=C(CC1CCC1)N1CCCC1 | 290.354 | 71.4434 | 1.6341 | 3 | 1 |
CO[C@@H]1CCN([C@H]2COCC3(CCC3)[C@H]2O)[C@@H]1C1CC1 | 2,357,431,826 | MZQFBEWASMPNPA-YJNKXOJESA-N | 281.396 | 1.416 | 0 | 10 | CDAE | null | CO[C@@H]1CCN([C@H]2COCC3(CCC3)[C@H]2O)[C@@H]1C1CC1 | true | CCC1CCC(C2CCCC3(CCC3)C2C)C1C1CC1 | C1CC(C2CC2)N(C2COCC3(CCC3)C2)C1 | 281.396 | 75.5298 | 1.4157 | 4 | 1 |
C[C@H]1CCN(C(=O)c2ncc3c(F)cccn23)[C@H]1CO | 529,129,575 | MDNFQZZWADULFU-CABZTGNLSA-N | 277.299 | 1.316 | 0 | 10 | CDAE | null | C[C@H]1CCN(C(=O)c2ncc3c(F)cccn23)[C@H]1CO | true | CCC1C(C)CCC1C(C)C1CCC2C(C)CCCC21 | O=C(c1ncc2ccccn12)N1CCCC1 | 277.299 | 70.8413 | 1.3163 | 4 | 1 |
O=C(N1CC[C@@H](C(F)(F)C(=O)O)C1)N1CC2CC1C2 | 2,127,659,797 | VBMCEDVEYPZMKV-QJAFJHJLSA-N | 274.267 | 1.242 | 0 | 10 | CDAE | null | O=C(N1CC[C@@H](C(F)(F)C(=O)O)C1)N1CC2CC1C2 | true | CC(C1CCC(C(C)(C)C(C)C)C1)C1CC2CC1C2 | O=C(N1CCCC1)N1CC2CC1C2 | 274.267 | 60.8768 | 1.2424 | 2 | 1 |
C[C@H](OCc1ccccc1)[C@@H](N)C(=O)N1CC(C)(CF)C1 | 1,885,054,942 | XKDRPWZRHZEREO-GXTWGEPZSA-N | 294.37 | 1.737 | 0 | 10 | CDAE | null | C[C@H](OCc1ccccc1)[C@@H](N)C(=O)N1CC(C)(CF)C1 | true | CCC1(C)CC(C(C)C(C)C(C)CCC2CCCCC2)C1 | O=C(CCOCc1ccccc1)N1CCC1 | 294.37 | 79.3304 | 1.737 | 3 | 1 |
Nc1cnccc1CN[C@H](CO)CCc1ccccc1 | 922,542,573 | VRFQNUODQXROFH-HNNXBMFYSA-N | 271.364 | 1.747 | 0 | 10 | CDAE | null | Nc1cnccc1CN[C@H](CO)CCc1ccccc1 | true | CCC(CCC1CCCCC1)CCC1CCCCC1C | c1ccc(CCCNCc2ccncc2)cc1 | 271.364 | 81.1259 | 1.7471 | 4 | 3 |
C[C@@H](N)Cc1cncn1CC[C@H]1CCCN(C)C1 | 2,314,069,153 | NHALVXJJOKRMAZ-CHWSQXEVSA-N | 250.39 | 1.505 | 0 | 10 | CDAE | null | C[C@@H](N)Cc1cncn1CC[C@H]1CCCN(C)C1 | true | CC(C)CC1CCCC1CCC1CCCC(C)C1 | c1cn(CCC2CCCNC2)cn1 | 250.39 | 74.4184 | 1.5047 | 4 | 1 |
Nc1ccc(Cl)c(C(=O)N[C@@H]2CCCC[C@@H]2O)n1 | 52,016,603 | DXBYJNTXWZKKSM-BDAKNGLRSA-N | 269.732 | 1.351 | 0 | 10 | CDAE | null | Nc1ccc(Cl)c(C(=O)N[C@@H]2CCCC[C@@H]2O)n1 | true | CC1CCC(C)C(C(C)CC2CCCCC2C)C1 | O=C(NC1CCCCC1)c1ccccn1 | 269.732 | 69.3884 | 1.3505 | 4 | 3 |
CO[C@@H]1CCCN([C@](C)(CN)c2scnc2C)C1 | 2,222,063,859 | SVEWBYLEFMMJPL-DGCLKSJQSA-N | 269.414 | 1.736 | 0 | 10 | CDAE | null | CO[C@@H]1CCCN([C@](C)(CN)c2scnc2C)C1 | true | CCC1CCCC(C(C)(CC)C2CCCC2C)C1 | c1ncc(CN2CCCCC2)s1 | 269.414 | 74.8614 | 1.73622 | 5 | 1 |
C[C@@H](CC1CC1)NS(=O)(=O)c1ccc([N+](=O)[O-])nc1 | 195,250,602 | WYZAMHNZHFFDBX-QMMMGPOBSA-N | 285.325 | 1.457 | 0 | 10 | CDAE | null | C[C@@H](CC1CC1)NS(=O)(=O)c1ccc([N+](=O)[O-])nc1 | true | CC(CC1CC1)CC(C)(C)C1CCC(C(C)C)CC1 | O=S(=O)(NCCC1CC1)c1cccnc1 | 285.325 | 68.0159 | 1.4567 | 5 | 1 |
C[C@@H]1CN(C(=O)[C@@]23CC[C@@](C)(C2)OC3)C[C@H]1C(=O)O | 2,121,889,026 | ZHEKMUTXNCOFIY-JYILRKAJSA-N | 267.325 | 1.125 | 0 | 10 | CDAE | null | C[C@@H]1CN(C(=O)[C@@]23CC[C@@](C)(C2)OC3)C[C@H]1C(=O)O | true | CC(C)C1CC(C(C)C23CCC(C)(CC2)C3)CC1C | O=C(N1CCCC1)C12CCC(C1)OC2 | 267.325 | 67.5108 | 1.1247 | 3 | 1 |
COCC[C@H](N)C(=O)N[C@]1(C)CCCC1(F)F | 2,004,443,900 | MYEBSRMFHXZVOJ-WCBMZHEXSA-N | 250.289 | 1.044 | 0 | 10 | CDAE | null | COCC[C@H](N)C(=O)N[C@]1(C)CCCC1(F)F | true | CCCCC(C)C(C)CC1(C)CCCC1(C)C | C1CCCC1 | 250.289 | 59.8141 | 1.0443 | 3 | 2 |
FC1(F)CCNC[C@H]1CNC[C@H]1CCC2(CC2)CO1 | 2,140,298,754 | UDDHGXPWKCBMHK-NWDGAFQWSA-N | 274.355 | 1.78 | 0 | 10 | CDAE | null | FC1(F)CCNC[C@H]1CNC[C@H]1CCC2(CC2)CO1 | true | CC1(C)CCCCC1CCCC1CCC2(CC1)CC2 | C1CNCC(CNCC2CCC3(CC3)CO2)C1 | 274.355 | 69.4344 | 1.78 | 3 | 2 |
COC[C@H]1CCC(=O)[C@H](CN(C)CCN(C)C2CC2)C1 | 1,918,894,968 | VIYFZIBOCDLNIA-KBPBESRZSA-N | 282.428 | 1.644 | 0 | 10 | CDAE | null | COC[C@H]1CCC(=O)[C@H](CN(C)CCN(C)C2CC2)C1 | true | CCCC1CCC(C)C(CC(C)CCC(C)C2CC2)C1 | O=C1CCCCC1CNCCNC1CC1 | 282.428 | 80.863 | 1.6442 | 4 | 0 |
CN[C@H](c1cnn(CC2CC2)c1)[C@]1(O)C[C@@H](C)O[C@@H]1C | 2,155,911,549 | IEYJRVHXGIDNAY-FKGLVLAHSA-N | 279.384 | 1.482 | 0 | 10 | CDAE | null | CN[C@H](c1cnn(CC2CC2)c1)[C@]1(O)C[C@@H](C)O[C@@H]1C | true | CCC(C1CCC(CC2CC2)C1)C1(C)CC(C)CC1C | c1nn(CC2CC2)cc1CC1CCOC1 | 279.384 | 76.3275 | 1.482 | 5 | 2 |
CC1(C)OC[C@H](/C=C\C(=O)NCC2SCCS2)O1 | 1,647,726,729 | INMCOQXJBOUHRS-TYRPZCRBSA-N | 289.422 | 1.616 | 0 | 10 | CDAE | null | CC1(C)OC[C@H](/C=C\C(=O)NCC2SCCS2)O1 | true | CC(CCC1CCCC1)CCC1CCC(C)(C)C1 | O=C(C=CC1COCO1)NCC1SCCS1 | 289.422 | 75.7577 | 1.6164 | 5 | 1 |
C[C@@H]1CC[C@H](N)[C@@H](CN2[C@H]3CC[C@@H](C3)[C@H]2CO)C1 | 2,058,364,071 | ZHXFBGZIVZOHJC-BYGOPZEFSA-N | 252.402 | 1.595 | 0 | 10 | CDAE | null | C[C@@H]1CC[C@H](N)[C@@H](CN2[C@H]3CC[C@@H](C3)[C@H]2CO)C1 | true | CCC1C2CCC(C2)C1CC1CC(C)CCC1C | C1CCC(CN2CC3CCC2C3)CC1 | 252.402 | 73.1892 | 1.5951 | 3 | 2 |
C[C@@H](C(=O)N(C)CCNC(=O)C1CCC1)C1CCOCC1 | 1,373,343,022 | RCERBMYQTLYBAT-GFCCVEGCSA-N | 296.411 | 1.424 | 0 | 10 | CDAE | null | C[C@@H](C(=O)N(C)CCNC(=O)C1CCC1)C1CCOCC1 | true | CC(CCCC(C)C(C)C(C)C1CCCCC1)C1CCC1 | O=C(CC1CCOCC1)NCCNC(=O)C1CCC1 | 296.411 | 80.6947 | 1.4238 | 3 | 1 |
CCCN(c1nc(=N)[nH]c2ccccc12)C1COC1 | 1,915,665,389 | WACIVFBCTZDESH-UHFFFAOYSA-N | 258.325 | 1.658 | 0 | 10 | CDAE | null | CCCN(c1nc(=N)[nH]c2ccccc12)C1COC1 | true | CCCC(C1CCC1)C1CC(C)CC2CCCCC21 | N=c1nc(NC2COC2)c2ccccc2[nH]1 | 258.325 | 74.1924 | 1.65757 | 4 | 2 |
O=CN1CCC[C@H]1C(=O)Nc1cnc2c(F)cccc2c1 | 855,555,777 | FJNBFICNGLDHMQ-ZDUSSCGKSA-N | 287.294 | 1.933 | 0 | 10 | CDAE | null | O=CN1CCC[C@H]1C(=O)Nc1cnc2c(F)cccc2c1 | true | CCC1CCCC1C(C)CC1CCC2C(C)CCCC2C1 | O=C(Nc1cnc2ccccc2c1)C1CCCN1 | 287.294 | 76.1227 | 1.9332 | 3 | 1 |
O=C(NCCCOC(F)(F)F)c1nccnc1Cl | 703,300,201 | LWJZSIGEEFLYKW-UHFFFAOYSA-N | 283.637 | 1.786 | 0 | 10 | CDAE | null | O=C(NCCCOC(F)(F)F)c1nccnc1Cl | true | CC(CCCCCC(C)(C)C)C1CCCCC1C | c1cnccn1 | 283.637 | 55.9992 | 1.7863 | 4 | 1 |
COCCN(C)C(=O)NCc1ccc([C@@H](C)N)cc1 | 418,461,652 | MCSXRMYMKBXYJR-LLVKDONJSA-N | 265.357 | 1.494 | 0 | 10 | CDAE | null | COCCN(C)C(=O)NCc1ccc([C@@H](C)N)cc1 | true | CCCCC(C)C(C)CCC1CCC(C(C)C)CC1 | c1ccccc1 | 265.357 | 75.7861 | 1.4941 | 3 | 2 |
Cc1ccc(C(=O)N2CCC[C@H](N)[C@H]2C)c(Cl)n1 | 701,078,308 | LNQKIXCNIBHXDZ-KOLCDFICSA-N | 267.76 | 1.995 | 0 | 10 | CDAE | null | Cc1ccc(C(=O)N2CCC[C@H](N)[C@H]2C)c(Cl)n1 | true | CC1CCC(C(C)C2CCCC(C)C2C)C(C)C1 | O=C(c1cccnc1)N1CCCCC1 | 267.76 | 71.6919 | 1.99522 | 3 | 1 |
CC(C)(C)[C@H]1COCCN1Cc1nc(C2CNC2)no1 | 2,191,947,876 | ZEWHKDUCGYBWFQ-LLVKDONJSA-N | 280.372 | 1.003 | 0 | 10 | CDAE | null | CC(C)(C)[C@H]1COCCN1Cc1nc(C2CNC2)no1 | true | CC(C)(C)C1CCCCC1CC1CCC(C2CCC2)C1 | C1CN(Cc2nc(C3CNC3)no2)CCO1 | 280.372 | 74.3807 | 1.0033 | 6 | 1 |
CNc1cc2ccccc2c(=NC[C@H]2CC[C@@H]2O)[nH]1 | 2,231,345,571 | ZCUMVBWPDUTXFL-YPMHNXCESA-N | 257.337 | 1.881 | 0 | 10 | CDAE | null | CNc1cc2ccccc2c(=NC[C@H]2CC[C@@H]2O)[nH]1 | true | CCC1CC2CCCCC2C(CCC2CCC2C)C1 | c1ccc2c(=NCC3CCC3)[nH]ccc2c1 | 257.337 | 77.0062 | 1.8812 | 3 | 3 |
CC(C)N(C)C(=O)NC(=O)CC1(CC(=O)O)CCCC1 | 40,225,390 | MEJHYLLTNZHHBR-UHFFFAOYSA-N | 284.356 | 1.988 | 0 | 10 | CDAE | null | CC(C)N(C)C(=O)NC(=O)CC1(CC(=O)O)CCCC1 | true | CC(C)CC1(CC(C)CC(C)C(C)C(C)C)CCCC1 | C1CCCC1 | 284.356 | 74.2085 | 1.988 | 3 | 2 |
CCC[C@@H](NCCc1nnc2ncccn12)C(F)F | 2,133,476,262 | WODNTTYKIZPLDI-SECBINFHSA-N | 269.299 | 1.69 | 0 | 10 | CDAE | null | CCC[C@@H](NCCc1nnc2ncccn12)C(F)F | true | CCCC(CCCC1CCC2CCCCC21)C(C)C | c1cnc2nncn2c1 | 269.299 | 67.1887 | 1.6902 | 5 | 1 |
CCC[C@H]1C(=O)NC(=O)N(CCCN(CC)CC)C1=O | 163,580,131 | BQGFBUKIVOACMZ-NSHDSACASA-N | 283.372 | 1.213 | 0 | 10 | CDAE | null | CCC[C@H]1C(=O)NC(=O)N(CCCN(CC)CC)C1=O | true | CCCC1C(C)CC(C)C(CCCC(CC)CC)C1C | O=C1CC(=O)NC(=O)N1 | 283.372 | 76.0547 | 1.213 | 4 | 1 |
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