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)(NCc1ccc(C(N)=O)cc1Cl)C(=O)O | 163,532,019 | RAGCBISWLDUQBH-UHFFFAOYSA-N | 270.716 | 1.392 | 0 | 10 | CDAE | null | CC(C)(NCc1ccc(C(N)=O)cc1Cl)C(=O)O | true | CC(C)C1CCC(CCC(C)(C)C(C)C)C(C)C1 | c1ccccc1 | 270.716 | 68.5244 | 1.3917 | 3 | 3 |
CC1(C(=O)NC[C@@H]2OCCC2(C)C)CCNCC1 | 1,967,318,098 | MBZXZFURUBBNHF-NSHDSACASA-N | 254.374 | 1.307 | 0 | 10 | CDAE | null | CC1(C(=O)NC[C@@H]2OCCC2(C)C)CCNCC1 | true | CC(CCC1CCCC1(C)C)C1(C)CCCCC1 | O=C(NCC1CCCO1)C1CCNCC1 | 254.374 | 71.3584 | 1.3074 | 3 | 2 |
CCN=c1[nH]c(C)c(C)c(=N[C@@H](C)[C@@H](O)C(C)C)[nH]1 | 2,103,006,930 | ZHOQZQSNRNFCMJ-RYUDHWBXSA-N | 266.389 | 1.186 | 0 | 10 | CDAE | null | CCN=c1[nH]c(C)c(C)c(=N[C@@H](C)[C@@H](O)C(C)C)[nH]1 | true | CCCC1CC(C)C(C)C(CC(C)C(C)C(C)C)C1 | N=c1cc[nH]c(=N)[nH]1 | 266.389 | 76.5912 | 1.18634 | 3 | 3 |
Nc1cccc2c1CCN2C(=O)N1CCC(CO)CC1 | 2,164,690,027 | ZYOARIDFUJOFNF-UHFFFAOYSA-N | 275.352 | 1.456 | 0 | 10 | CDAE | null | Nc1cccc2c1CCN2C(=O)N1CCC(CO)CC1 | true | CCC1CCC(C(C)C2CCC3C(C)CCCC32)CC1 | O=C(N1CCCCC1)N1CCc2ccccc21 | 275.352 | 78.6832 | 1.4556 | 3 | 2 |
CC(C)=CC(=O)N[C@]12CCC[C@@H]1N(C[C@H](C)O)CC2 | 1,486,140,725 | RNCMMQBOQQKHIF-YDHLFZDLSA-N | 266.385 | 1.447 | 0 | 10 | CDAE | null | CC(C)=CC(=O)N[C@]12CCC[C@@H]1N(C[C@H](C)O)CC2 | true | CC(C)CC(C)CC12CCCC1C(CC(C)C)CC2 | C1CC2CCNC2C1 | 266.385 | 75.8145 | 1.4466 | 3 | 2 |
CC(C)CCN(C)C(=O)NC[C@@H]1CC[C@H]1C(=O)O | 2,039,645,175 | ZRKRVHDAAZHVJK-WDEREUQCSA-N | 256.346 | 1.785 | 0 | 10 | CDAE | null | CC(C)CCN(C)C(=O)NC[C@@H]1CC[C@H]1C(=O)O | true | CC(C)CCC(C)C(C)CCC1CCC1C(C)C | C1CCC1 | 256.346 | 69.3335 | 1.7847 | 2 | 2 |
Cc1onc(CNCc2ncccn2)c1Br | 1,982,689,298 | NOGIAGMBPFCMOE-UHFFFAOYSA-N | 283.129 | 1.825 | 0 | 10 | CDAE | null | Cc1onc(CNCc2ncccn2)c1Br | true | CC1CCC(CCCC2CCCCC2)C1C | c1cnc(CNCc2ccon2)nc1 | 283.129 | 61.5157 | 1.82532 | 5 | 1 |
CO[C@@H]1CCCCC[C@H]1NC(=O)[C@]1(N)CCC[C@H]2C[C@@H]21 | 2,354,206,032 | XYKCNDGODFJJCE-JAAXMTQOSA-N | 280.412 | 1.968 | 0 | 10 | CDAE | null | CO[C@@H]1CCCCC[C@H]1NC(=O)[C@]1(N)CCC[C@H]2C[C@@H]21 | true | CCC1CCCCCC1CC(C)C1(C)CCCC2CC21 | O=C(NC1CCCCCC1)C1CCCC2CC21 | 280.412 | 78.1791 | 1.9678 | 3 | 2 |
CCOC[C@@H](N)c1cc(I)nn1C | 1,886,641,187 | IHJKJASPJYCNCY-ZCFIWIBFSA-N | 295.124 | 1.061 | 0 | 10 | CDAE | null | CCOC[C@@H](N)c1cc(I)nn1C | true | CCCCC(C)C1CC(C)CC1C | c1cn[nH]c1 | 295.124 | 59.3464 | 1.061 | 4 | 1 |
CN[C@H](c1nccn1C)[C@@H](O)c1ccc(F)cc1F | 2,091,518,249 | QQHATQRMGMLOEL-RYUDHWBXSA-N | 267.279 | 1.692 | 0 | 10 | CDAE | null | CN[C@H](c1nccn1C)[C@@H](O)c1ccc(F)cc1F | true | CCC(C(C)C1CCC(C)CC1C)C1CCCC1C | c1ccc(CCc2ncc[nH]2)cc1 | 267.279 | 66.3265 | 1.6924 | 4 | 2 |
O[C@@H]1CNCCN(Cc2cccc3cccnc23)C1 | 388,013,669 | RZFSDVULCYLUFS-CQSZACIVSA-N | 257.337 | 1.001 | 0 | 10 | CDAE | null | O[C@@H]1CNCCN(Cc2cccc3cccnc23)C1 | true | CC1CCCCC(CC2CCCC3CCCCC32)C1 | c1cnc2c(CN3CCCNCC3)cccc2c1 | 257.337 | 75.8965 | 1.0009 | 4 | 2 |
CC(C)(C)OC(=O)NCCCONCc1cn[nH]c1 | 1,928,528,872 | IAKATUCELPZCLE-UHFFFAOYSA-N | 270.333 | 1.346 | 0 | 10 | CDAE | null | CC(C)(C)OC(=O)NCCCONCc1cn[nH]c1 | true | CC(CCCCCCCC1CCCC1)CC(C)(C)C | c1cn[nH]c1 | 270.333 | 70.2331 | 1.3457 | 5 | 3 |
C[C@H](CO)[C@H](C)NCC(=O)N1c2ccccc2C[C@@H]1C | 294,902,448 | DZNFFDDYLCBTFI-AGIUHOORSA-N | 276.38 | 1.571 | 0 | 10 | CDAE | null | C[C@H](CO)[C@H](C)NCC(=O)N1c2ccccc2C[C@@H]1C | true | CCC(C)C(C)CCC(C)C1C(C)CC2CCCCC21 | c1ccc2c(c1)CCN2 | 276.38 | 80.8085 | 1.5707 | 3 | 2 |
C[C@@H](N1CCN(c2ccccn2)CC1)[C@]1(C)CCN1 | 2,107,323,611 | GSHDDWZUQVCXBP-HIFRSBDPSA-N | 260.385 | 1.344 | 0 | 10 | CDAE | null | C[C@@H](N1CCN(c2ccccn2)CC1)[C@]1(C)CCN1 | true | CC(C1CCC(C2CCCCC2)CC1)C1(C)CCC1 | c1ccc(N2CCN(CC3CCN3)CC2)nc1 | 260.385 | 78.5097 | 1.3441 | 4 | 1 |
CCOC(=O)CNC(=O)[C@H]1CCOC2(CCCC2)C1 | 906,313,517 | MUUJARFMDCKTLW-NSHDSACASA-N | 269.341 | 1.405 | 0 | 10 | CDAE | null | CCOC(=O)CNC(=O)[C@H]1CCOC2(CCCC2)C1 | true | CCCC(C)CCC(C)C1CCCC2(CCCC2)C1 | C1CCC2(CCCC2)OC1 | 269.341 | 69.5177 | 1.4051 | 4 | 1 |
COC[C@@H](Cn1c(CNC2CC2)cnc1C)OC | 694,691,585 | JBSCGNDGMDZCNC-CYBMUJFWSA-N | 253.346 | 1.105 | 0 | 10 | CDAE | null | COC[C@@H](Cn1c(CNC2CC2)cnc1C)OC | true | CCCC(CC)CC1C(C)CCC1CCC1CC1 | c1ncc(CNC2CC2)[nH]1 | 253.346 | 69.4987 | 1.10492 | 5 | 1 |
COCCN(C(=O)Nc1cccnc1F)[C@H]1CCOC1 | 832,047,223 | UOIDKECHXGKDOB-JTQLQIEISA-N | 283.303 | 1.49 | 0 | 10 | CDAE | null | COCCN(C(=O)Nc1cccnc1F)[C@H]1CCOC1 | true | CCCCC(C(C)CC1CCCCC1C)C1CCCC1 | O=C(Nc1cccnc1)NC1CCOC1 | 283.303 | 71.0197 | 1.4899 | 4 | 1 |
c1nn(C[C@H]2CCCO2)cc1N[C@@H]1C[C@@H]2CC[C@H](C1)N2 | 2,159,688,440 | QRQDHVRCFVQHEP-UKTARXLSSA-N | 276.384 | 1.757 | 0 | 10 | CDAE | null | c1nn(C[C@H]2CCCO2)cc1N[C@H]1C[C@H]2CC[C@@H](C1)N2 | false | C1CCC(CC2CCC(CC3CC4CCC(C4)C3)C2)C1 | c1nn(CC2CCCO2)cc1NC1CC2CCC(C1)N2 | 276.384 | 77.7914 | 1.757 | 5 | 2 |
CN=c1[nH]cc(C2CC2)c(=NCc2cnc(Cl)s2)[nH]1 | 2,225,082,180 | SHFDXZVGMDSAPQ-UHFFFAOYSA-N | 295.799 | 1.962 | 0 | 10 | CDAE | null | CN=c1[nH]cc(C2CC2)c(=NCc2cnc(Cl)s2)[nH]1 | true | CCC1CCC(C2CC2)C(CCC2CCC(C)C2)C1 | N=c1[nH]cc(C2CC2)c(=NCc2cncs2)[nH]1 | 295.799 | 74.9964 | 1.9615 | 4 | 2 |
CCNCC(=O)OCc1cc(C(C)(F)F)ccn1 | 2,327,928,539 | PMDANLUCSIVODV-UHFFFAOYSA-N | 258.268 | 1.846 | 0 | 10 | CDAE | null | CCNCC(=O)OCc1cc(C(C)(F)F)ccn1 | true | CCCCC(C)CCC1CCCC(C(C)(C)C)C1 | c1ccncc1 | 258.268 | 62.1447 | 1.846 | 4 | 1 |
CC(C)(CNC(=O)[C@H]1CC12CC(F)(F)C2)OCCO | 2,132,870,791 | AHXQNOMIGFBTBX-SECBINFHSA-N | 277.311 | 1.326 | 0 | 10 | CDAE | null | CC(C)(CNC(=O)[C@H]1CC12CC(F)(F)C2)OCCO | true | CCCCC(C)(C)CCC(C)C1CC12CC(C)(C)C2 | C1CC2(C1)CC2 | 277.311 | 64.8475 | 1.3255 | 3 | 2 |
N[C@@H]1C[C@@](OC2CC3(CSC3)C2)(C(=O)O)C12CCC2 | 2,353,439,297 | QGOHOOULNOOCSQ-QMTHXVAHSA-N | 283.393 | 1.623 | 0 | 10 | CDAE | null | N[C@@H]1C[C@@](OC2CC3(CSC3)C2)(C(=O)O)C12CCC2 | true | CC(C)C1(CC2CC3(CCC3)C2)CC(C)C12CCC2 | C1CC2(C1)CCC2OC1CC2(CSC2)C1 | 283.393 | 73.1082 | 1.6233 | 4 | 2 |
CN(C[C@@H]1C[C@H]2CC[C@H]1C2)C[C@@]1(CN)CCOC1 | 250,377,884 | IPUQDNKNNGRYGK-AJNGGQMLSA-N | 252.402 | 1.72 | 0 | 10 | CDAE | null | CN(C[C@@H]1C[C@H]2CC[C@H]1C2)C[C@@]1(CN)CCOC1 | true | CCC1(CC(C)CC2CC3CCC2C3)CCCC1 | C1CC(CNCC2CC3CCC2C3)CO1 | 252.402 | 73.3584 | 1.7198 | 3 | 1 |
COc1c(Cl)cc(CCN2CCNCC2)c(O)c1C | 258,612,599 | RRODPSMFRVHFCH-UHFFFAOYSA-N | 284.787 | 1.81 | 0 | 10 | CDAE | null | COc1c(Cl)cc(CCN2CCNCC2)c(O)c1C | true | CCC1C(C)CC(CCC2CCCCC2)C(C)C1C | c1ccc(CCN2CCNCC2)cc1 | 284.787 | 77.4195 | 1.81032 | 4 | 2 |
CC[C@@H]1[C@H](C(=O)O)CCN1C1C[C@H]2CNC[C@@H]2C1 | 2,076,943,588 | GQFJOBHSEWWOMP-YRRQLQLVSA-N | 252.358 | 1.17 | 0 | 10 | CDAE | null | CC[C@@H]1[C@H](C(=O)O)CCN1C1C[C@H]2CNC[C@@H]2C1 | true | CCC1C(C(C)C)CCC1C1CC2CCCC2C1 | C1CCN(C2CC3CNCC3C2)C1 | 252.358 | 69.3995 | 1.1695 | 3 | 2 |
CO[C@H]1C[C@H](NC(=O)[C@@H]2CC[C@H]3[C@H](C2)C3(F)F)C1 | 1,329,150,531 | YHIVXUQJOMUVSO-APLZJWDSSA-N | 259.296 | 1.961 | 0 | 10 | CDAE | null | CO[C@H]1C[C@H](NC(=O)[C@@H]2CC[C@H]3[C@H](C2)C3(F)F)C1 | true | CCC1CC(CC(C)C2CCC3C(C2)C3(C)C)C1 | O=C(NC1CCC1)C1CCC2CC2C1 | 259.296 | 61.2297 | 1.9614 | 2 | 1 |
CCOC1CC(O)(CNC(=O)N[C@@H]2CC2(C)C)C1 | 445,260,128 | DSJBEVYURPISMY-RUETXSTFSA-N | 256.346 | 1.014 | 0 | 10 | CDAE | null | CCOC1CC(O)(CNC(=O)N[C@@H]2CC2(C)C)C1 | true | CCCC1CC(C)(CCC(C)CC2CC2(C)C)C1 | O=C(NCC1CCC1)NC1CC1 | 256.346 | 68.3182 | 1.0141 | 3 | 3 |
CCOC(=O)c1cccc(C(=O)CCn2cnnc2)c1 | 2,146,557,341 | PAAPHKWHJWIVBI-UHFFFAOYSA-N | 273.292 | 1.728 | 0 | 10 | CDAE | null | CCOC(=O)c1cccc(C(=O)CCn2cnnc2)c1 | true | CCCC(C)C1CCCC(C(C)CCC2CCCC2)C1 | O=C(CCn1cnnc1)c1ccccc1 | 273.292 | 71.368 | 1.7278 | 6 | 0 |
c1cc(N2CC[C@H]3COC[C@@H]3C2)nnc1N1CCCC1 | 865,949,981 | FKDITMMRQLLFKK-STQMWFEESA-N | 274.368 | 1.55 | 0 | 10 | CDAE | null | c1cc(N2CC[C@H]3COC[C@@H]3C2)nnc1N1CCCC1 | true | C1CCC(C2CCC(C3CCC4CCCC4C3)CC2)C1 | c1cc(N2CCC3COCC3C2)nnc1N1CCCC1 | 274.368 | 78.108 | 1.5495 | 5 | 0 |
CC[C@@H]1CC[C@@H](CNC(=O)NO[C@H](C(=O)O)C2CC2)O1 | 2,201,420,353 | QYEJKWCKBVWORX-VWYCJHECSA-N | 286.328 | 1.038 | 0 | 10 | CDAE | null | CC[C@@H]1CC[C@@H](CNC(=O)NO[C@H](C(=O)O)C2CC2)O1 | true | CCC1CCC(CCC(C)CCC(C(C)C)C2CC2)C1 | O=C(NCC1CCCO1)NOCC1CC1 | 286.328 | 69.9532 | 1.038 | 4 | 3 |
CC(F)(F)[C@H]1CCCN([C@@H](CCCCN)C(=O)O)C1 | 2,102,956,551 | OQFBQAAIFHMYJF-QWRGUYRKSA-N | 278.343 | 1.936 | 0 | 10 | CDAE | null | CC(F)(F)[C@H]1CCCN([C@@H](CCCCN)C(=O)O)C1 | true | CCCCCC(C(C)C)C1CCCC(C(C)(C)C)C1 | C1CCNCC1 | 278.343 | 69.2472 | 1.9358 | 3 | 2 |
N[C@H](CNC(=O)[C@@H]1CC[C@H]2[C@@H]1C2(F)F)c1ccco1 | 2,116,246,965 | SZNXYDVTODEASI-PKIKSRDPSA-N | 270.279 | 1.687 | 0 | 10 | CDAE | null | N[C@H](CNC(=O)[C@@H]1CC[C@H]2[C@@H]1C2(F)F)c1ccco1 | true | CC(CCC(C)C1CCC2C1C2(C)C)C1CCCC1 | O=C(NCCc1ccco1)C1CCC2CC21 | 270.279 | 63.2971 | 1.6869 | 3 | 2 |
COc1ccccc1S(=O)(=O)N1CCCC[C@H]1CO | 36,797,017 | FFADKHOOLGPINF-NSHDSACASA-N | 285.365 | 1.231 | 0 | 10 | CDAE | null | COc1ccccc1S(=O)(=O)N1CCCC[C@H]1CO | true | CCC1CCCCC1C(C)(C)C1CCCCC1CC | O=S(=O)(c1ccccc1)N1CCCCC1 | 285.365 | 71.6106 | 1.2307 | 4 | 1 |
C[C@]1(O)CON(Cc2coc(C(F)(F)F)n2)C1 | 2,303,081,937 | YJJAWVVAVCNOMI-MRVPVSSYSA-N | 252.192 | 1.192 | 0 | 10 | CDAE | null | C[C@]1(O)CON(Cc2coc(C(F)(F)F)n2)C1 | true | CC1(C)CCC(CC2CCC(C(C)(C)C)C2)C1 | c1nc(CN2CCCO2)co1 | 252.192 | 48.4908 | 1.1916 | 5 | 1 |
CCC1(NC(=O)[C@H]2CC(C)(C)[C@@H]2C(=O)O)CCOCC1 | 2,170,896,967 | KBFSKEWYRGITQT-QWRGUYRKSA-N | 283.368 | 1.809 | 0 | 10 | CDAE | null | CCC1(NC(=O)[C@H]2CC(C)(C)[C@@H]2C(=O)O)CCOCC1 | true | CCC1(CC(C)C2CC(C)(C)C2C(C)C)CCCCC1 | O=C(NC1CCOCC1)C1CCC1 | 283.368 | 74.2315 | 1.8087 | 3 | 2 |
C[C@@H](NC1CC(N(C)C(=O)CC(N)=O)C1)c1ccccc1 | 1,284,751,485 | QMONZRHRLBLTHQ-LMWSTFAQSA-N | 289.379 | 1.202 | 0 | 10 | CDAE | null | C[C@@H](NC1CC(N(C)C(=O)CC(N)=O)C1)c1ccccc1 | true | CC(C)CC(C)C(C)C1CC(CC(C)C2CCCCC2)C1 | c1ccc(CNC2CCC2)cc1 | 289.379 | 81.3841 | 1.202 | 3 | 2 |
CCN1CCN(CC2(CO)C[C@H](C)O[C@@H](C)C2)CC1 | 2,125,019,544 | NGXSOCZZPIFYDY-KBPBESRZSA-N | 270.417 | 1.19 | 0 | 10 | CDAE | null | CCN1CCN(CC2(CO)C[C@H](C)O[C@@H](C)C2)CC1 | true | CCC1CCC(CC2(CC)CC(C)CC(C)C2)CC1 | C1CN(CC2CCOCC2)CCN1 | 270.417 | 77.3158 | 1.19 | 4 | 1 |
Cc1ncc(CN(C)C(=O)C2CCC(N)CC2)s1 | 37,816,203 | GDLAJBUOCAXMEF-UHFFFAOYSA-N | 267.398 | 1.927 | 0 | 10 | CDAE | null | Cc1ncc(CN(C)C(=O)C2CCC(N)CC2)s1 | true | CC1CCC(C(C)C(C)CC2CCC(C)C2)CC1 | O=C(NCc1cncs1)C1CCCCC1 | 267.398 | 73.2584 | 1.92742 | 4 | 1 |
CCN(CC[C@@H]1COCCO1)CC1CCNCC1 | 1,916,679,324 | JLEZNWHBCNHDBD-CQSZACIVSA-N | 256.39 | 1.113 | 0 | 10 | CDAE | null | CCN(CC[C@@H]1COCCO1)CC1CCNCC1 | true | CCC(CCC1CCCCC1)CC1CCCCC1 | C1CC(CNCCC2COCCO2)CCN1 | 256.39 | 72.8837 | 1.1134 | 4 | 1 |
CO[C@@H]1CNC[C@](OCCC(=O)O)(C2CCCC2)C1 | 2,344,449,145 | HSZSOBHXGLXEIR-JSGCOSHPSA-N | 271.357 | 1.415 | 0 | 10 | CDAE | null | CO[C@@H]1CNC[C@](OCCC(=O)O)(C2CCCC2)C1 | true | CCC1CCCC(CCCC(C)C)(C2CCCC2)C1 | C1CCC(C2CCCNC2)C1 | 271.357 | 71.1775 | 1.415 | 4 | 2 |
Cc1nc(NN)cc(N(C)CCOCC2CCC2)n1 | 2,338,478,796 | BUIWWSWQIXBEOS-UHFFFAOYSA-N | 265.361 | 1.324 | 0 | 10 | CDAE | null | Cc1nc(NN)cc(N(C)CCOCC2CCC2)n1 | true | CCC1CC(C)CC(C(C)CCCCC2CCC2)C1 | c1cc(NCCOCC2CCC2)ncn1 | 265.361 | 76.0091 | 1.32352 | 6 | 2 |
CCn1ncc(NC(=O)C[C@]2(N)CCSC2)c1Cl | 2,223,805,863 | ZZANJAQTKAKELD-LLVKDONJSA-N | 288.804 | 1.719 | 0 | 10 | CDAE | null | CCn1ncc(NC(=O)C[C@]2(N)CCSC2)c1Cl | true | CCC1CCC(CC(C)CC2(C)CCCC2)C1C | O=C(CC1CCSC1)Nc1cn[nH]c1 | 288.804 | 75.0181 | 1.7194 | 5 | 2 |
Cn1[nH]cc2c(=NC(=O)[C@@H]3C[C@@H]4C[C@@H]4C3)ccnc1-2 | 857,615,118 | QHWAMGCFBWBEMW-MYJAWHEDSA-N | 256.309 | 1.326 | 0 | 10 | CDAE | null | Cn1[nH]cc2c(=NC(=O)[C@@H]3C[C@@H]4C[C@@H]4C3)ccnc1-2 | true | CC(CC1CCCC2C(C)CCC12)C1CC2CC2C1 | O=C(N=c1ccnc2[nH][nH]cc1-2)C1CC2CC2C1 | 256.309 | 69.0717 | 1.3264 | 3 | 1 |
Cc1ncc(C(=N)NO)c(N(C)[C@H]2CC[C@H]3C[C@@H]2C3)n1 | 2,189,649,303 | MNJOKJKOBDEKJS-UMNHJUIQSA-N | 275.356 | 1.714 | 0 | 10 | CDAE | null | Cc1ncc(C(=N)NO)c(N(C)[C@H]2CC[C@H]3C[C@@H]2C3)n1 | true | CCC(C)C1CCC(C)CC1C(C)C1CCC2CC1C2 | c1cc(NC2CCC3CC2C3)ncn1 | 275.356 | 76.1589 | 1.71399 | 5 | 3 |
CC[C@@H]1CN(C[C@H]2C[C@@H]3COC[C@@H]3O2)C[C@H]1N(C)C | 2,328,579,432 | URQLRLHFUMSCBE-RYPNDVFKSA-N | 268.401 | 1.062 | 0 | 10 | CDAE | null | CC[C@@H]1CN(C[C@H]2C[C@@H]3COC[C@@H]3O2)C[C@H]1N(C)C | true | CCC1CC(CC2CC3CCCC3C2)CC1C(C)C | C1CCN(CC2CC3COCC3O2)C1 | 268.401 | 75.283 | 1.0623 | 4 | 0 |
NCc1nc(NC(=O)c2nc(Cl)ccc2Cl)n[nH]1 | 2,063,176,179 | ALJBTXLRPJORCM-UHFFFAOYSA-N | 287.11 | 1.218 | 0 | 10 | CDAE | null | NCc1nc(NC(=O)c2nc(Cl)ccc2Cl)n[nH]1 | true | CCC1CCC(CC(C)C2CC(C)CCC2C)C1 | O=C(Nc1nc[nH]n1)c1ccccn1 | 287.11 | 66.4843 | 1.2175 | 5 | 3 |
CC(C)COCCC(=O)N1C[C@H]2CN(C)C[C@@H]2C1 | 347,614,207 | RQIBRYRVSXCDSH-CHWSQXEVSA-N | 254.374 | 1.069 | 0 | 10 | CDAE | null | CC(C)COCCC(=O)N1C[C@H]2CN(C)C[C@@H]2C1 | true | CC(C)CCCCC(C)C1CC2CC(C)CC2C1 | C1NCC2CNCC12 | 254.374 | 71.331 | 1.0691 | 3 | 0 |
CN(CC(F)(F)C(=O)O)C(=O)[C@@]12CCCC[C@@H]1OCC2 | 2,295,332,089 | RULPOEWBILZYLH-JOYOIKCWSA-N | 291.294 | 1.514 | 0 | 10 | CDAE | null | CN(CC(F)(F)C(=O)O)C(=O)[C@@]12CCCC[C@@H]1OCC2 | true | CC(CC(C)(C)C(C)C)C(C)C12CCCCC1CCC2 | C1CCC2OCCC2C1 | 291.294 | 65.4778 | 1.514 | 3 | 1 |
COCCC1(CN(OC)C2CCS(=O)(=O)CC2)CC1 | 1,882,278,036 | VYAHJGJVNNHJBW-UHFFFAOYSA-N | 291.413 | 1.244 | 0 | 10 | CDAE | null | COCCC1(CN(OC)C2CCS(=O)(=O)CC2)CC1 | true | CCCCC1(CC(CC)C2CCC(C)(C)CC2)CC1 | O=S1(=O)CCC(NCC2CC2)CC1 | 291.413 | 73.5508 | 1.2437 | 5 | 0 |
NC(=O)[C@@H](N)Cn1ccc2c(Cl)cc(Cl)cc21 | 236,306,561 | GZCFRNXZLZKEMY-VIFPVBQESA-N | 272.135 | 1.761 | 0 | 10 | CDAE | null | NC(=O)[C@@H](N)Cn1ccc2c(Cl)cc(Cl)cc21 | true | CC1CC(C)C2CCC(CC(C)C(C)C)C2C1 | c1ccc2[nH]ccc2c1 | 272.135 | 69.1278 | 1.7607 | 3 | 2 |
C[C@@H]1CNCCN1C(=O)N(C)CC(C)(C)CCF | 2,071,363,874 | WDVUDCJCLISREG-LLVKDONJSA-N | 259.369 | 1.718 | 0 | 10 | CDAE | null | C[C@@H]1CNCCN1C(=O)N(C)CC(C)(C)CCF | true | CCCC(C)(C)CC(C)C(C)C1CCCCC1C | C1CNCCN1 | 259.369 | 71.4367 | 1.7177 | 2 | 1 |
CCCC[C@H](N[C@H](C)CN(C)C(=O)C1(C)CC1)C(N)=O | 1,448,659,686 | WJQNOUWOVJYXLB-NEPJUHHUSA-N | 283.416 | 1.267 | 0 | 10 | CDAE | null | CCCC[C@H](N[C@H](C)CN(C)C(=O)C1(C)CC1)C(N)=O | true | CCCCC(CC(C)CC(C)C(C)C1(C)CC1)C(C)C | C1CC1 | 283.416 | 80.0831 | 1.2671 | 3 | 2 |
COc1ccnc(O[C@]2(C(F)(F)F)CCCNC2)c1N | 2,235,436,841 | KKBCFQWNOGPBMO-LLVKDONJSA-N | 291.273 | 1.736 | 0 | 10 | CDAE | null | COc1ccnc(O[C@]2(C(F)(F)F)CCCNC2)c1N | true | CCC1CCCC(CC2(C(C)(C)C)CCCCC2)C1C | c1ccc(OC2CCCNC2)nc1 | 291.273 | 66.7191 | 1.7357 | 5 | 2 |
CCN[C@H](c1nccnc1OC)[C@]1(O)CCC2(CC2)C1 | 2,199,068,651 | VFHHUEIHDWCZGW-DOMZBBRYSA-N | 277.368 | 1.831 | 0 | 10 | CDAE | null | CCN[C@H](c1nccnc1OC)[C@]1(O)CCC2(CC2)C1 | true | CCCC(C1CCCCC1CC)C1(C)CCC2(CC2)C1 | c1cnc(CC2CCC3(CC3)C2)cn1 | 277.368 | 75.4695 | 1.831 | 5 | 2 |
NCC1(CN=c2[nH]cnc(N)c2Cl)CCCCC1 | 2,053,532,590 | NBVBUJAPZZWEEK-UHFFFAOYSA-N | 269.78 | 1.455 | 0 | 10 | CDAE | null | NCC1(CN=c2[nH]cnc(N)c2Cl)CCCCC1 | true | CCC1(CCC2CCCC(C)C2C)CCCCC1 | c1cc(=NCC2CCCCC2)[nH]cn1 | 269.78 | 73.0125 | 1.4552 | 4 | 3 |
FC(F)COCO[C@H]1CNC[C@]2(CCCO2)C1 | 1,924,289,602 | XHQXIWZCCAZNSF-KOLCDFICSA-N | 251.273 | 1.153 | 0 | 10 | CDAE | null | FC(F)COCO[C@H]1CNC[C@]2(CCCO2)C1 | true | CC(C)CCCCC1CCCC2(CCCC2)C1 | C1CNCC2(C1)CCCO2 | 251.273 | 57.0997 | 1.1533 | 4 | 1 |
CN[C@]1(C(=O)O)CCC[C@@H](COC[C@@H](C)OC)C1 | 2,063,094,226 | HKKSJYRBNOWSQT-NQBHXWOUSA-N | 259.346 | 1.271 | 0 | 10 | CDAE | null | CN[C@]1(C(=O)O)CCC[C@@H](COC[C@@H](C)OC)C1 | true | CCC(C)CCCC1CCCC(CC)(C(C)C)C1 | C1CCCCC1 | 259.346 | 68.6745 | 1.2709 | 4 | 2 |
COc1cccc(S(=O)(=O)C[C@H](N)[C@@H]2CC23CCC3)c1 | 2,283,689,717 | FDHUMLXLNRFXEM-KBPBESRZSA-N | 295.404 | 1.986 | 0 | 10 | CDAE | null | COc1cccc(S(=O)(=O)C[C@H](N)[C@@H]2CC23CCC3)c1 | true | CCC1CCCC(C(C)(C)CC(C)C2CC23CCC3)C1 | O=S(=O)(CCC1CC12CCC2)c1ccccc1 | 295.404 | 77.4132 | 1.9864 | 4 | 1 |
C[C@@H](NC(=O)CCCCCCN)[C@@H]1CCCCO1 | 379,291,023 | JWTNAHRZTMFROU-OLZOCXBDSA-N | 256.39 | 1.969 | 0 | 10 | CDAE | null | C[C@@H](NC(=O)CCCCCCN)[C@@H]1CCCCO1 | true | CCCCCCCC(C)CC(C)C1CCCCC1 | C1CCOCC1 | 256.39 | 73.3351 | 1.9694 | 3 | 2 |
O=C(C[C@@H]1CC[C@@H]2C[C@H]2C1)[C@@H]1CNCc2nccn2C1 | 2,163,402,436 | WGWBMQVHXSGVBM-AAVRWANBSA-N | 273.38 | 1.998 | 0 | 10 | CDAE | null | O=C(C[C@@H]1CC[C@@H]2C[C@H]2C1)[C@@H]1CNCc2nccn2C1 | true | CC(CC1CCC2CC2C1)C1CCCC2CCCC2C1 | O=C(CC1CCC2CC2C1)C1CNCc2nccn2C1 | 273.38 | 75.9857 | 1.9979 | 4 | 1 |
O=C(O)[C@@H](CC1CC1)NC(=O)N1CCC=C(F)C1 | 383,587,393 | BIBRTHMFPQKRMM-SNVBAGLBSA-N | 256.277 | 1.508 | 0 | 10 | CDAE | null | O=C(O)[C@@H](CC1CC1)NC(=O)N1CCC=C(F)C1 | true | CC1CCCC(C(C)CC(CC2CC2)C(C)C)C1 | O=C(NCCC1CC1)N1CC=CCC1 | 256.277 | 62.6775 | 1.5084 | 2 | 2 |
CN[C@H](c1ccnc2nccn12)[C@H](O)[C@H](C)C1CC1 | 2,115,463,435 | QBWNMQCUCPKRIY-OASPWFOLSA-N | 260.341 | 1.397 | 0 | 10 | CDAE | null | CN[C@H](c1ccnc2nccn12)[C@H](O)[C@H](C)C1CC1 | true | CCC(C(C)C(C)C1CC1)C1CCCC2CCCC21 | c1cc(CCCC2CC2)n2ccnc2n1 | 260.341 | 72.6825 | 1.3968 | 5 | 2 |
CNc1cc(N2C[C@H](O)CC[C@H]2C)nc(C(F)(F)F)n1 | 399,249,170 | OMGAJZYVSVDDLT-HTQZYQBOSA-N | 290.289 | 1.887 | 0 | 10 | CDAE | null | CNc1cc(N2C[C@H](O)CC[C@H]2C)nc(C(F)(F)F)n1 | true | CCC1CC(C2CC(C)CCC2C)CC(C(C)(C)C)C1 | c1cc(N2CCCCC2)ncn1 | 290.289 | 68.6295 | 1.8867 | 5 | 2 |
O=C(O)[C@H]1C=CCCN1C(=O)NCCSC(F)(F)F | 1,968,780,975 | MOBROAADZCRFBU-SSDOTTSWSA-N | 298.286 | 1.664 | 0 | 10 | CDAE | null | O=C(O)[C@H]1C=CCCN1C(=O)NCCSC(F)(F)F | true | CC(C)C1CCCCC1C(C)CCCCC(C)(C)C | C1=CCNCC1 | 298.286 | 63.7985 | 1.6641 | 3 | 2 |
CCCn1ncnc1[C@H](O)[C@H](NC)C1CC(C(C)C)C1 | 2,168,034,312 | VPONNPWCGKCDSG-NWINJMCUSA-N | 280.416 | 1.992 | 0 | 10 | CDAE | null | CCCn1ncnc1[C@H](O)[C@H](NC)C1CC(C(C)C)C1 | true | CCCC1CCCC1C(C)C(CC)C1CC(C(C)C)C1 | c1n[nH]c(CCC2CCC2)n1 | 280.416 | 79.1725 | 1.9917 | 5 | 2 |
CC1CCN([C@H](C)C[C@](C)(NC(C)C)C(N)=O)CC1 | 84,298,677 | HYHMHJZHBXMUQW-HIFRSBDPSA-N | 269.433 | 1.739 | 0 | 10 | CDAE | null | CC1CCN([C@H](C)C[C@](C)(NC(C)C)C(N)=O)CC1 | true | CC(C)CC(C)(CC(C)C1CCC(C)CC1)C(C)C | C1CCNCC1 | 269.433 | 79.9211 | 1.7389 | 3 | 2 |
CC[C@@H](NC[C@@H]1C[C@H](OC)CCO1)c1cn[nH]c1 | 2,313,236,207 | HGZCECJSZIKKAJ-FRRDWIJNSA-N | 253.346 | 1.644 | 0 | 10 | CDAE | null | CC[C@@H](NC[C@@H]1C[C@H](OC)CCO1)c1cn[nH]c1 | true | CCC1CCCC(CCC(CC)C2CCCC2)C1 | c1n[nH]cc1CNCC1CCCCO1 | 253.346 | 69.3934 | 1.6444 | 4 | 2 |
CC(=O)N[C@@H]1CCN(CN2C[C@@H](C3CCCC3)CC2=O)C1 | 842,605,798 | AAEVMZOTUDSLBJ-LSDHHAIUSA-N | 293.411 | 1.193 | 0 | 10 | CDAE | null | CC(=O)N[C@@H]1CCN(CN2C[C@@H](C3CCCC3)CC2=O)C1 | true | CC(C)CC1CCC(CC2CC(C3CCCC3)CC2C)C1 | O=C1CC(C2CCCC2)CN1CN1CCCC1 | 293.411 | 80.4397 | 1.193 | 3 | 1 |
CCc1ncncc1CN(C)[C@@H]1CCN(C)[C@H](C)C1 | 1,884,789,865 | XDQDZMIJUZVWPL-TZMCWYRMSA-N | 262.401 | 1.954 | 0 | 10 | CDAE | null | CCc1ncncc1CN(C)[C@@H]1CCN(C)[C@H](C)C1 | true | CCC1CCCCC1CC(C)C1CCC(C)C(C)C1 | c1ncc(CNC2CCNCC2)cn1 | 262.401 | 77.991 | 1.9535 | 4 | 0 |
CCC[C@@H](OC[C@H]1CNCC2(CCC2)O1)C(=O)O | 2,046,924,905 | PJJBJMHQUUIICU-GHMZBOCLSA-N | 257.33 | 1.167 | 0 | 10 | CDAE | null | CCC[C@@H](OC[C@H]1CNCC2(CCC2)O1)C(=O)O | true | CCCC(CCC1CCCC2(CCC2)C1)C(C)C | C1CC2(C1)CNCCO2 | 257.33 | 66.6085 | 1.1674 | 4 | 2 |
CCOc1nc(Cl)nc(N2CCC[C@@](N)(CC)C2)n1 | 2,106,508,940 | UBHOSRBPHOZLGP-LBPRGKRZSA-N | 285.779 | 1.631 | 0 | 10 | CDAE | null | CCOc1nc(Cl)nc(N2CCC[C@@](N)(CC)C2)n1 | true | CCCC1CC(C)CC(C2CCCC(C)(CC)C2)C1 | c1ncnc(N2CCCCC2)n1 | 285.779 | 74.6624 | 1.6314 | 6 | 1 |
CC[C@H](C)NC(=O)CN1CCO[C@@H](c2cccc(O)c2)C1 | 247,096,580 | OKFXGWCDFYQGGB-SWLSCSKDSA-N | 292.379 | 1.68 | 0 | 10 | CDAE | null | CC[C@H](C)NC(=O)CN1CCO[C@@H](c2cccc(O)c2)C1 | true | CCC(C)CC(C)CC1CCCC(C2CCCC(C)C2)C1 | c1ccc(C2CNCCO2)cc1 | 292.379 | 81.1355 | 1.6802 | 4 | 2 |
Cc1cccc([C@H](O)CO[C@H]2CNC[C@H](F)C2)c1 | 2,219,150,061 | XDOJDWXESWTHRX-MGPQQGTHSA-N | 253.317 | 1.745 | 0 | 10 | CDAE | null | Cc1cccc([C@H](O)CO[C@H]2CNC[C@H](F)C2)c1 | true | CC1CCCC(CCC(C)C2CCCC(C)C2)C1 | c1ccc(CCOC2CCCNC2)cc1 | 253.317 | 68.2615 | 1.74502 | 3 | 2 |
NCC1(C(=O)NCC[C@H]2CC=CCC2)CCOCC1 | 638,601,218 | NZMQXVRAPYUIAJ-ZDUSSCGKSA-N | 266.385 | 1.605 | 0 | 10 | CDAE | null | NCC1(C(=O)NCC[C@H]2CC=CCC2)CCOCC1 | true | CCC1(C(C)CCCC2CCCCC2)CCCCC1 | O=C(NCCC1CC=CCC1)C1CCOCC1 | 266.385 | 75.6481 | 1.6045 | 3 | 2 |
C[C@@H](CC(=O)NCc1ccc2ccccc2c1)NC(N)=O | 847,324,312 | BUYIFAGFUZNOEG-NSHDSACASA-N | 285.347 | 1.903 | 0 | 10 | CDAE | null | C[C@@H](CC(=O)NCc1ccc2ccccc2c1)NC(N)=O | true | CC(C)CC(C)CC(C)CCC1CCC2CCCCC2C1 | c1ccc2ccccc2c1 | 285.347 | 82.5928 | 1.9029 | 2 | 3 |
COc1cc(N(C)C[C@@H]2CCNC2)c(N)cc1F | 2,071,649,296 | ZFHYGWQIWOTHGC-SECBINFHSA-N | 253.321 | 1.462 | 0 | 10 | CDAE | null | COc1cc(N(C)C[C@@H]2CCNC2)c(N)cc1F | true | CCC1CC(C(C)CC2CCCC2)C(C)CC1C | c1ccc(NCC2CCNC2)cc1 | 253.321 | 71.6111 | 1.4622 | 4 | 2 |
Cn1cc(C(=O)[C@H]2C[C@@H](N)C2(C)C)c(OC(F)F)n1 | 2,339,340,669 | FCAWILBXUJDZDX-HTQZYQBOSA-N | 273.283 | 1.578 | 0 | 10 | CDAE | null | Cn1cc(C(=O)[C@H]2C[C@@H](N)C2(C)C)c(OC(F)F)n1 | true | CC(C)CC1CC(C)CC1C(C)C1CC(C)C1(C)C | O=C(c1cn[nH]c1)C1CCC1 | 273.283 | 64.0339 | 1.5776 | 5 | 1 |
Cc1cnc(C(=O)N2C[C@H](CN)OC(C)(C)C2)c(C)c1 | 2,144,940,671 | MEWVDZMLGKGKPO-LBPRGKRZSA-N | 277.368 | 1.277 | 0 | 10 | CDAE | null | Cc1cnc(C(=O)N2C[C@H](CN)OC(C)(C)C2)c(C)c1 | true | CCC1CC(C(C)C2CCC(C)CC2C)CC(C)(C)C1 | O=C(c1ccccn1)N1CCOCC1 | 277.368 | 77.6209 | 1.27674 | 4 | 1 |
C[C@H](CN1C[C@@H](N)CC[C@@H]1C(=O)O)c1ccccn1 | 2,132,269,745 | GGKHHDBRLPUSSF-NTZNESFSSA-N | 263.341 | 1.061 | 0 | 10 | CDAE | null | C[C@H](CN1C[C@@H](N)CC[C@@H]1C(=O)O)c1ccccn1 | true | CC1CCC(C(C)C)C(CC(C)C2CCCCC2)C1 | c1ccc(CCN2CCCCC2)nc1 | 263.341 | 72.8582 | 1.0614 | 4 | 2 |
CCOC(=O)[C@@]1([C@@H](O)c2ncccc2C)CCCN1 | 2,108,536,731 | AJDVAZCSCKUTTK-JSGCOSHPSA-N | 264.325 | 1.109 | 0 | 10 | CDAE | null | CCOC(=O)[C@@]1([C@@H](O)c2ncccc2C)CCCN1 | true | CCCC(C)C1(C(C)C2CCCCC2C)CCCC1 | c1ccc(CC2CCCN2)nc1 | 264.325 | 70.5345 | 1.10872 | 5 | 2 |
CN[C@@H](C)c1cccc(S(=O)(=O)N2CC(C)(F)C2)c1 | 2,093,427,460 | VMBHLSGBCXEMDE-JTQLQIEISA-N | 286.372 | 1.7 | 0 | 10 | CDAE | null | CN[C@@H](C)c1cccc(S(=O)(=O)N2CC(C)(F)C2)c1 | true | CCC(C)C1CCCC(C(C)(C)C2CC(C)(C)C2)C1 | O=S(=O)(c1ccccc1)N1CCC1 | 286.372 | 72.1885 | 1.6995 | 3 | 1 |
Cc1cc(C(=O)N2CCC(COCC(=O)O)CC2)co1 | 1,964,280,113 | WLGSXYCTCGYODD-UHFFFAOYSA-N | 281.308 | 1.541 | 0 | 10 | CDAE | null | Cc1cc(C(=O)N2CCC(COCC(=O)O)CC2)co1 | true | CC(C)CCCC1CCC(C(C)C2CCC(C)C2)CC1 | O=C(c1ccoc1)N1CCCCC1 | 281.308 | 70.5273 | 1.54142 | 4 | 1 |
Cc1nnc([C@](C)(OCC(=O)O)[C@]2(C)CC2(F)F)n1C | 2,292,022,170 | FVIZLRNAWGKBSO-QWRGUYRKSA-N | 289.282 | 1.485 | 0 | 10 | CDAE | null | Cc1nnc([C@](C)(OCC(=O)O)[C@]2(C)CC2(F)F)n1C | true | CC(C)CCC(C)(C1CCC(C)C1C)C1(C)CC1(C)C | c1nnc(CC2CC2)[nH]1 | 289.282 | 64.3508 | 1.48522 | 5 | 1 |
Cc1nn(C)c(C)c1[C@H](N)[C@](C)(O)C1(C)CCC1 | 2,052,329,379 | URTVHLNEVIXXFV-JSGCOSHPSA-N | 251.374 | 1.978 | 0 | 10 | CDAE | null | Cc1nn(C)c(C)c1[C@H](N)[C@](C)(O)C1(C)CCC1 | true | CC1CC(C)C(C(C)C(C)(C)C2(C)CCC2)C1C | c1n[nH]cc1CCC1CCC1 | 251.374 | 72.1922 | 1.97794 | 4 | 2 |
CCN(CC(C)C)C(=O)N1CCN(CCC(=O)O)CC1 | 40,564,503 | LUAUYWPGHPQPMM-UHFFFAOYSA-N | 285.388 | 1.177 | 0 | 10 | CDAE | null | CCN(CC(C)C)C(=O)N1CCN(CCC(=O)O)CC1 | true | CCC(CC(C)C)C(C)C1CCC(CCC(C)C)CC1 | C1CNCCN1 | 285.388 | 77.7468 | 1.1766 | 3 | 1 |
CN[C@@H](C)c1cc(F)ccc1N(C)[C@@H](C)C(N)=O | 723,182,292 | KXUDUQXBWLSPNT-IUCAKERBSA-N | 253.321 | 1.416 | 0 | 10 | CDAE | null | CN[C@@H](C)c1cc(F)ccc1N(C)[C@@H](C)C(N)=O | true | CCC(C)C1CC(C)CCC1C(C)C(C)C(C)C | c1ccccc1 | 253.321 | 70.9341 | 1.4161 | 3 | 2 |
NC[C@]12CO[C@]([C@H](O)C[C@@H]3CC[C@H]4[C@H](C3)C4(F)F)(C1)C2 | 2,207,249,165 | XSCLKJWETYKNNA-JJEKRJTGSA-N | 287.35 | 1.927 | 0 | 10 | CDAE | null | NC[C@]12CO[C@]([C@H](O)C[C@@H]3CC[C@H]4[C@H](C3)C4(F)F)(C1)C2 | true | CCC12CCC(C(C)CC3CCC4C(C3)C4(C)C)(C1)C2 | C1CC2CC2CC1CCC12CC(CO1)C2 | 287.35 | 69.2962 | 1.9267 | 3 | 2 |
C[C@H]1CNCC[C@@H]1NC(=O)N(C)CC1CCCC1 | 335,614,109 | KFRSEDFZRBRARF-AAEUAGOBSA-N | 253.39 | 1.816 | 0 | 10 | CDAE | null | C[C@H]1CNCC[C@@H]1NC(=O)N(C)CC1CCCC1 | true | CC(CC1CCCC1)C(C)CC1CCCCC1C | O=C(NCC1CCCC1)NC1CCNCC1 | 253.39 | 73.5584 | 1.816 | 2 | 2 |
O=C(NC1CC(O)C1)[C@H]1COc2ccc(Cl)cc2C1 | 1,614,919,352 | XXIJDPNUIOCOLN-OIKLOGQESA-N | 281.739 | 1.531 | 0 | 10 | CDAE | null | O=C(NC1CC(O)C1)[C@H]1COc2ccc(Cl)cc2C1 | true | CC1CC(CC(C)C2CCC3CCC(C)CC3C2)C1 | O=C(NC1CCC1)C1COc2ccccc2C1 | 281.739 | 71.3125 | 1.5306 | 3 | 2 |
CC(C)[C@@H](N)CCCC(=O)N1CCC([C@@H](C)O)CC1 | 2,227,067,349 | GLBVDQMQZUCZNA-OCCSQVGLSA-N | 270.417 | 1.759 | 0 | 10 | CDAE | null | CC(C)[C@@H](N)CCCC(=O)N1CCC([C@@H](C)O)CC1 | true | CC(C)C(C)CCCC(C)C1CCC(C(C)C)CC1 | C1CCNCC1 | 270.417 | 77.6492 | 1.7594 | 3 | 2 |
CC(C)(C)OC(=O)N1CC[C@@]2(C(=O)NC3COC3)C[C@H]2C1 | 1,885,425,255 | KNWFJNJWJMOJJL-ZUZCIYMTSA-N | 296.367 | 1.149 | 0 | 10 | CDAE | null | CC(C)(C)OC(=O)N1CC[C@@]2(C(=O)NC3COC3)C[C@H]2C1 | true | CC(CC(C)(C)C)C1CCC2(C(C)CC3CCC3)CC2C1 | O=C(NC1COC1)C12CCNCC1C2 | 296.367 | 75.7137 | 1.1485 | 4 | 1 |
C[C@@H](N[C@@H]1CC[C@H](CNC(=O)CC2CC2)C1)C(=O)N(C)C | 1,397,147,969 | QQLRBDPUVYVFBB-KWCYVHTRSA-N | 295.427 | 1.138 | 0 | 10 | CDAE | null | C[C@@H](N[C@@H]1CC[C@H](CNC(=O)CC2CC2)C1)C(=O)N(C)C | true | CC(CCC1CCC(CC(C)C(C)C(C)C)C1)CC1CC1 | O=C(CC1CC1)NCC1CCCC1 | 295.427 | 82.7714 | 1.1377 | 3 | 2 |
C[C@H](O)c1c(F)cccc1N1C[C@@H]2OCC[C@]2(CO)C1 | 2,296,361,037 | OXWVSBNMQNIUJU-VZJVUDMVSA-N | 281.327 | 1.467 | 0 | 10 | CDAE | null | C[C@H](O)c1c(F)cccc1N1C[C@@H]2OCC[C@]2(CO)C1 | true | CCC12CCCC1CC(C1CCCC(C)C1C(C)C)C2 | c1ccc(N2CC3CCOC3C2)cc1 | 281.327 | 73.1226 | 1.4666 | 4 | 2 |
CCOC(=O)[C@H](C(C)C)[C@@]1(N)CNCC[C@@H]1CC | 2,048,094,540 | ILRCAWHIWQLCSN-SGMGOOAPSA-N | 256.39 | 1.539 | 0 | 10 | CDAE | null | CCOC(=O)[C@H](C(C)C)[C@@]1(N)CNCC[C@@H]1CC | true | CCCC(C)C(C(C)C)C1(C)CCCCC1CC | C1CCNCC1 | 256.39 | 73.1471 | 1.5387 | 4 | 2 |
C[C@@H]1Cc2cc(CN3CC[C@@H](C(=N)N)C3)ccc2O1 | 720,761,481 | VXRLSPSIUKHVNV-ZYHUDNBSSA-N | 259.353 | 1.768 | 0 | 10 | CDAE | null | C[C@@H]1Cc2cc(CN3CC[C@@H](C(=N)N)C3)ccc2O1 | true | CC1CC2CCC(CC3CCC(C(C)C)C3)CC2C1 | c1cc2c(cc1CN1CCCC1)CCO2 | 259.353 | 75.5341 | 1.76787 | 3 | 2 |
Cc1ccccc1-c1noc(CN2C[C@H](O)CO2)n1 | 311,759,275 | AJELUFDKUJFTJW-JTQLQIEISA-N | 261.281 | 1.153 | 0 | 10 | CDAE | null | Cc1ccccc1-c1noc(CN2C[C@H](O)CO2)n1 | true | CC1CCC(CC2CCC(C3CCCCC3C)C2)C1 | c1ccc(-c2noc(CN3CCCO3)n2)cc1 | 261.281 | 66.8398 | 1.15312 | 6 | 1 |
CO[C@@H](CCO)CNC(=O)C[C@@H](C)CC(C)(C)C | 1,972,504,284 | UJFZHGSWJXIYFG-NEPJUHHUSA-N | 259.39 | 1.962 | 0 | 10 | CDAE | null | CO[C@@H](CCO)CNC(=O)C[C@@H](C)CC(C)(C)C | true | CCCC(CC)CCC(C)CC(C)CC(C)(C)C | 259.39 | 73.3625 | 1.9624 | 3 | 2 | |
C[C@@H]1C(=O)CCN(C(=O)c2cncc(Cl)n2)[C@H]1C | 2,321,350,312 | CNWAMQAIMRRZSZ-YUMQZZPRSA-N | 267.716 | 1.57 | 0 | 10 | CDAE | null | C[C@@H]1C(=O)CCN(C(=O)c2cncc(Cl)n2)[C@H]1C | true | CC1CCCC(C(C)C2CCC(C)C(C)C2C)C1 | O=C1CCN(C(=O)c2cnccn2)CC1 | 267.716 | 66.3285 | 1.5696 | 4 | 0 |
CCN[C@H](c1cn(CC)nn1)[C@@]1(O)CC[C@@H]1CC | 2,043,676,427 | NDJWDNQKTUGEQO-CYZMBNFOSA-N | 252.362 | 1.5 | 0 | 10 | CDAE | null | CCN[C@H](c1cn(CC)nn1)[C@@]1(O)CC[C@@H]1CC | true | CCCC(C1CCC(CC)C1)C1(C)CCC1CC | c1[nH]nnc1CC1CCC1 | 252.362 | 70.0785 | 1.4997 | 5 | 2 |
CC(C)c1[nH]nc(C(=O)N[C@H]2C[C@H]3C[C@H]2C[C@@H]3F)c1N | 2,157,651,327 | XCRSSHGUYBBKRB-KATARQTJSA-N | 280.347 | 1.982 | 0 | 10 | CDAE | null | CC(C)c1[nH]nc(C(=O)N[C@H]2C[C@H]3C[C@H]2C[C@@H]3F)c1N | true | CC(C)C1CCC(C(C)CC2CC3CC2CC3C)C1C | O=C(NC1CC2CCC1C2)c1cc[nH]n1 | 280.347 | 74.0703 | 1.9817 | 3 | 3 |
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