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]1CN(C[C@H](O)c2cccc(C(N)=S)c2)CC[C@H]1O | 402,139,983 | KHAJPVMWADGBAG-HONMWMINSA-N | 294.42 | 1.057 | 0 | 10 | CDAE | null | C[C@@H]1CN(C[C@H](O)c2cccc(C(N)=S)c2)CC[C@H]1O | true | CC(C)C1CCCC(C(C)CC2CCC(C)C(C)C2)C1 | c1ccc(CCN2CCCCC2)cc1 | 294.42 | 83.517 | 1.0569 | 4 | 3 |
CSCC1(C[C@@H](NN)c2cnc3n2CCOC3)CC1 | 694,955,531 | OWWRQCIDXVFHHO-SNVBAGLBSA-N | 282.413 | 1.451 | 0 | 10 | CDAE | null | CSCC1(C[C@@H](NN)c2cnc3n2CCOC3)CC1 | true | CCCC1(CC(CC)C2CCC3CCCCC32)CC1 | c1nc2n(c1CCC1CC1)CCOC2 | 282.413 | 76.6131 | 1.451 | 6 | 2 |
C[C@@H]1C[C@H](O)[C@@H](C)N(C(=O)N2CCCC[C@@H]2C(=O)O)C1 | 2,235,874,699 | AMZWNKFXRUSODN-KKOKHZNYSA-N | 284.356 | 1.137 | 0 | 10 | CDAE | null | C[C@@H]1C[C@H](O)[C@@H](C)N(C(=O)N2CCCC[C@@H]2C(=O)O)C1 | true | CC1CC(C)C(C)C(C(C)C2CCCCC2C(C)C)C1 | O=C(N1CCCCC1)N1CCCCC1 | 284.356 | 73.3326 | 1.1367 | 3 | 2 |
Cc1nc(CNC2CC2)n(C[C@@H](O)P(C)(C)=O)c1C | 2,228,900,060 | RYTRTEOEUBJXOO-ZDUSSCGKSA-N | 285.328 | 1.693 | 0 | 10 | CDAE | null | Cc1nc(CNC2CC2)n(C[C@@H](O)P(C)(C)=O)c1C | true | CC1CC(CCC2CC2)C(CC(C)C(C)(C)C)C1C | c1c[nH]c(CNC2CC2)n1 | 285.328 | 77.024 | 1.69304 | 5 | 2 |
CCc1cnc([C@@H](NC)[C@H](O)c2ncccc2F)nc1 | 2,182,625,534 | FYUDEGKSBLGNOT-QWHCGFSZSA-N | 276.315 | 1.567 | 0 | 10 | CDAE | null | CCc1cnc([C@@H](NC)[C@H](O)c2ncccc2F)nc1 | true | CCC1CCC(C(CC)C(C)C2CCCCC2C)CC1 | c1ccc(CCc2ncccn2)nc1 | 276.315 | 72.3655 | 1.5672 | 5 | 2 |
Cc1nn(C)cc1CNCCn1c(C)nc(C)c1C | 2,128,010,772 | ORTKJZXKAOYDRH-UHFFFAOYSA-N | 261.373 | 1.64 | 0 | 10 | CDAE | null | Cc1nn(C)cc1CNCCn1c(C)nc(C)c1C | true | CC1CC(C)C(CCCCC2C(C)CC(C)C2C)C1 | c1cn(CCNCc2cn[nH]c2)cn1 | 261.373 | 76.0897 | 1.64008 | 5 | 1 |
N[C@@H]1C[C@@H](C(=O)NC2CCC(CO)CC2)C12CCC2 | 1,876,863,248 | XATATCWPFBUBKY-IFWUJCSASA-N | 266.385 | 1.171 | 0 | 10 | CDAE | null | N[C@@H]1C[C@@H](C(=O)NC2CCC(CO)CC2)C12CCC2 | true | CCC1CCC(CC(C)C2CC(C)C23CCC3)CC1 | O=C(NC1CCCCC1)C1CCC12CCC2 | 266.385 | 73.3409 | 1.1712 | 3 | 3 |
Cc1ncsc1[C@H](O)[C@H](N)c1ncc2n1CCC2 | 2,316,542,593 | RGEIZDWLRVVKHS-VHSXEESVSA-N | 264.354 | 1.328 | 0 | 10 | CDAE | null | Cc1ncsc1[C@H](O)[C@H](N)c1ncc2n1CCC2 | true | CC1CCCC1C(C)C(C)C1CCC2CCCC21 | c1ncc(CCc2ncc3n2CCC3)s1 | 264.354 | 69.2872 | 1.32762 | 6 | 2 |
Cc1ccc(CNC(=O)C[C@@H]2C[C@H](N)CCO2)o1 | 1,966,804,270 | LOKNXNKWDVAHFZ-PWSUYJOCSA-N | 252.314 | 1.101 | 0 | 10 | CDAE | null | Cc1ccc(CNC(=O)C[C@@H]2C[C@H](N)CCO2)o1 | true | CC1CCC(CCC(C)CC2CCCC(C)C2)C1 | O=C(CC1CCCCO1)NCc1ccco1 | 252.314 | 66.8581 | 1.10062 | 4 | 2 |
O=C(CN[C@@H]1CC[C@H]2[C@H]3CC[C@@H](C3)[C@@H]21)N1CCOCC1 | 2,281,171,719 | SBQLIUXNSHCLPT-IPVBOJNNSA-N | 278.396 | 1.26 | 0 | 10 | CDAE | null | O=C(CN[C@@H]1CC[C@H]2[C@H]3CC[C@@H](C3)[C@@H]21)N1CCOCC1 | true | CC(CCC1CCC2C3CCC(C3)C12)C1CCCCC1 | O=C(CNC1CCC2C3CCC(C3)C12)N1CCOCC1 | 278.396 | 76.2347 | 1.2595 | 3 | 1 |
C[C@H]1CN(CCOCCOc2ccccc2)CC[C@@H]1CN | 923,499,994 | PUAQVKRIZXNHMZ-JKSUJKDBSA-N | 292.423 | 1.999 | 0 | 10 | CDAE | null | C[C@H]1CN(CCOCCOc2ccccc2)CC[C@@H]1CN | true | CCC1CCC(CCCCCCC2CCCCC2)CC1C | c1ccc(OCCOCCN2CCCCC2)cc1 | 292.423 | 85.5214 | 1.9987 | 4 | 1 |
C[C@@H]1CNC[C@@]1(C)COC[C@@H]1NC(=O)CC1(C)C | 2,056,103,967 | SICGFWGFIJBFLR-SUNKGSAMSA-N | 254.374 | 1.163 | 0 | 10 | CDAE | null | C[C@@H]1CNC[C@@]1(C)COC[C@@H]1NC(=O)CC1(C)C | true | CC1CC(CCCC2(C)CCCC2C)C(C)(C)C1 | O=C1CCC(COCC2CCNC2)N1 | 254.374 | 71.2884 | 1.1633 | 3 | 2 |
CCN(Cc1ccc2c(c1)OCO2)C(=O)[C@H](N)CSC | 2,157,834,444 | JIKCNFPLCDCMAF-LLVKDONJSA-N | 296.392 | 1.454 | 0 | 10 | CDAE | null | CCN(Cc1ccc2c(c1)OCO2)C(=O)[C@H](N)CSC | true | CCCC(C)C(C)C(CC)CC1CCC2CCCC2C1 | c1ccc2c(c1)OCO2 | 296.392 | 80.0134 | 1.4541 | 5 | 1 |
NC(=O)NC(=O)OCCCN1CCC12CCCC2 | 844,358,947 | FLSAFIBUMJPCQW-UHFFFAOYSA-N | 255.318 | 1.2 | 0 | 10 | CDAE | null | NC(=O)NC(=O)OCCCN1CCC12CCCC2 | true | CC(C)CC(C)CCCCC1CCC12CCCC2 | C1CCC2(C1)CCN2 | 255.318 | 66.0731 | 1.1999 | 4 | 2 |
CCCN[C@H](c1ncnn1CC)[C@]1(O)CCC[C@H]1OC | 2,148,471,566 | NBVZKTAJAXIUOU-BZPMIXESSA-N | 282.388 | 1.269 | 0 | 10 | CDAE | null | CCCN[C@H](c1ncnn1CC)[C@]1(O)CCC[C@H]1OC | true | CCCCC(C1CCCC1CC)C1(C)CCCC1CC | c1n[nH]c(CC2CCCC2)n1 | 282.388 | 76.3285 | 1.2687 | 6 | 2 |
CC1CC(=O)N([C@@H]2CCC[C@H]3CNC[C@@H]32)C(=O)C1 | 2,032,047,740 | PXCAFTNBNRFHKC-SDDRHHMPSA-N | 250.342 | 1.16 | 0 | 10 | CDAE | null | CC1CC(=O)N([C@@H]2CCC[C@H]3CNC[C@@H]32)C(=O)C1 | true | CC1CC(C)C(C2CCCC3CCCC32)C(C)C1 | O=C1CCCC(=O)N1C1CCCC2CNCC21 | 250.342 | 67.7397 | 1.1596 | 3 | 1 |
CCCCN(CC(=O)O)C(=O)N(CC)[C@@H]1CCC[C@H]1O | 2,232,433,239 | JPCPZAJIFLRUOG-VXGBXAGGSA-N | 286.372 | 1.528 | 0 | 10 | CDAE | null | CCCCN(CC(=O)O)C(=O)N(CC)[C@@H]1CCC[C@H]1O | true | CCCCC(CC(C)C)C(C)C(CC)C1CCCC1C | C1CCCC1 | 286.372 | 75.5386 | 1.5284 | 3 | 2 |
C[C@@H](N)CCC(=O)N[C@@H](C(F)F)C1CCOCC1 | 2,223,259,762 | PFVZEPDHJNPEST-LDYMZIIASA-N | 264.316 | 1.29 | 0 | 10 | CDAE | null | C[C@@H](N)CCC(=O)N[C@@H](C(F)F)C1CCOCC1 | true | CC(C)CCC(C)CC(C(C)C)C1CCCCC1 | C1CCOCC1 | 264.316 | 64.3611 | 1.2903 | 3 | 2 |
C[C@@H]1CCCN(C(=O)NC[C@]23CC[C@@H]2CNC3)C1 | 2,080,553,072 | NLMUTVZHYOXLBG-YRGRVCCFSA-N | 251.374 | 1.428 | 0 | 10 | CDAE | null | C[C@@H]1CCCN(C(=O)NC[C@]23CC[C@@H]2CNC3)C1 | true | CC1CCCC(C(C)CCC23CCCC2CC3)C1 | O=C(NCC12CCC1CNC2)N1CCCCC1 | 251.374 | 71.3964 | 1.4275 | 2 | 2 |
C[C@@]1([C@H](CC2CS(=O)(=O)C2)OCCN)CCCS1 | 2,262,475,101 | FOXNODXCXFHZAG-RYUDHWBXSA-N | 293.454 | 1.051 | 0 | 10 | CDAE | null | C[C@@]1([C@H](CC2CS(=O)(=O)C2)OCCN)CCCS1 | true | CCCCC(CC1CC(C)(C)C1)C1(C)CCCC1 | O=S1(=O)CC(CCC2CCCS2)C1 | 293.454 | 75.6522 | 1.0507 | 5 | 1 |
CCOc1ncc(CNC[C@@H]2C[C@@H]3NCCO[C@@H]3C2)s1 | 2,239,962,376 | MISKVRGIKQVIEK-KGYLQXTDSA-N | 297.424 | 1.398 | 0 | 10 | CDAE | null | CCOc1ncc(CNC[C@@H]2C[C@@H]3NCCO[C@@H]3C2)s1 | true | CCCC1CCC(CCCC2CC3CCCCC3C2)C1 | c1ncc(CNCC2CC3NCCOC3C2)s1 | 297.424 | 79.2444 | 1.3984 | 6 | 2 |
COc1sccc1C(=O)[C@@]12CCCO[C@H]1CNC2 | 2,221,329,912 | RMBIRMBYNWFIHN-GXFFZTMASA-N | 267.35 | 1.708 | 0 | 10 | CDAE | null | COc1sccc1C(=O)[C@@]12CCCO[C@H]1CNC2 | true | CCC1CCCC1C(C)C12CCCCC1CCC2 | O=C(c1ccsc1)C12CCCOC1CNC2 | 267.35 | 69.4782 | 1.708 | 5 | 1 |
CCN[C@@H](CN1C[C@](C)(C(F)F)CC1=O)C1(F)CC1 | 2,138,938,788 | MRVPOTBSZRPOQG-JOYOIKCWSA-N | 278.318 | 1.97 | 0 | 10 | CDAE | null | CCN[C@@H](CN1C[C@](C)(C(F)F)CC1=O)C1(F)CC1 | true | CCCC(CC1CC(C)(C(C)C)CC1C)C1(C)CC1 | O=C1CCCN1CCC1CC1 | 278.318 | 65.8457 | 1.9703 | 2 | 1 |
CO[C@H]1CCCN(C2C[C@H]3CSC[C@@H](C2)N3)CC1 | 2,258,005,647 | XUNPQOCFPVLADK-PIGZVRMJSA-N | 270.442 | 1.723 | 0 | 10 | CDAE | null | CO[C@H]1CCCN(C2C[C@H]3CSC[C@@H](C2)N3)CC1 | true | CCC1CCCC(C2CC3CCCC(C3)C2)CC1 | C1CCCN(C2CC3CSCC(C2)N3)CC1 | 270.442 | 77.2797 | 1.7233 | 4 | 1 |
O=C(N1CC[C@@H](OCCO)C1)C1(F)CC2(CCC2)C1 | 1,974,238,358 | AVBYNQQZKBRPAM-LLVKDONJSA-N | 271.332 | 1.269 | 0 | 10 | CDAE | null | O=C(N1CC[C@@H](OCCO)C1)C1(F)CC2(CCC2)C1 | true | CCCCC1CCC(C(C)C2(C)CC3(CCC3)C2)C1 | O=C(C1CC2(CCC2)C1)N1CCCC1 | 271.332 | 67.3798 | 1.2686 | 3 | 1 |
C[C@H]1C[C@H]2CN(C(=O)c3csc(C(=O)O)n3)CCN2C1 | 1,876,176,691 | IQNGAGUSCZVBQD-IUCAKERBSA-N | 295.364 | 1.008 | 0 | 10 | CDAE | null | C[C@H]1C[C@H]2CN(C(=O)c3csc(C(=O)O)n3)CCN2C1 | true | CC1CC2CCC(C(C)C3CCC(C(C)C)C3)CC2C1 | O=C(c1cscn1)N1CCN2CCCC2C1 | 295.364 | 74.1188 | 1.0075 | 5 | 1 |
CC[C@@H](C)Nc1cc(C(=O)NCCN(C)C)nc(C)n1 | 244,454,731 | ZDVVMZORALGDEW-SNVBAGLBSA-N | 279.388 | 1.287 | 0 | 10 | CDAE | null | CC[C@@H](C)Nc1cc(C(=O)NCCN(C)C)nc(C)n1 | true | CCC(C)CC1CC(C)CC(C(C)CCCC(C)C)C1 | c1cncnc1 | 279.388 | 81.0319 | 1.28682 | 5 | 2 |
O=C(O)[C@H]1C=CCN1Cc1nnc(C2CC2)s1 | 2,013,591,356 | TUEMWVPTSCRDBJ-MRVPVSSYSA-N | 251.311 | 1.241 | 0 | 10 | CDAE | null | O=C(O)[C@H]1C=CCN1Cc1nnc(C2CC2)s1 | true | CC(C)C1CCCC1CC1CCC(C2CC2)C1 | C1=CCN(Cc2nnc(C3CC3)s2)C1 | 251.311 | 62.8578 | 1.2405 | 5 | 1 |
C[C@@H]1CC[C@H](CN2CCO[C@@H]3C[C@H](CO)C[C@H]32)OC1 | 2,135,045,116 | JXCBCMYAYQCQNB-KJWHEZOQSA-N | 269.385 | 1.273 | 0 | 10 | CDAE | null | C[C@@H]1CC[C@H](CN2CCO[C@@H]3C[C@H](CO)C[C@H]32)OC1 | true | CCC1CC2CCCC(CC3CCC(C)CC3)C2C1 | C1CCC(CN2CCOC3CCCC32)OC1 | 269.385 | 73.0488 | 1.2732 | 4 | 1 |
CS[C@@H](C)C(=O)OCC1C[C@@H]2CC[C@H](C1)S2(=O)=O | 1,773,271,245 | MFTFFSWFQHCAGE-OFLUOSHYSA-N | 292.422 | 1.637 | 0 | 10 | CDAE | null | CS[C@@H](C)C(=O)OCC1C[C@H]2CC[C@@H](C1)S2(=O)=O | false | CCC(C)C(C)CCC1CC2CCC(C1)C2(C)C | O=S1(=O)C2CCCC1CC2 | 292.422 | 72.3898 | 1.6369 | 5 | 0 |
O=S(=O)(C[C@H]1N[C@@H]2CC[C@H]1C2)NCC(C1CC1)C1CC1 | 2,178,690,347 | ZYVVSWWAIWTQAU-GZBFAFLISA-N | 298.452 | 1.483 | 0 | 10 | CDAE | null | O=S(=O)(C[C@H]1N[C@@H]2CC[C@H]1C2)NCC(C1CC1)C1CC1 | true | CC(C)(CCC(C1CC1)C1CC1)CC1CC2CCC1C2 | O=S(=O)(CC1NC2CCC1C2)NCC(C1CC1)C1CC1 | 298.452 | 78.7802 | 1.4825 | 3 | 2 |
CC(C)(C)[C@@H]1C[C@@H]1NC(=O)NO[C@H](C(=O)O)C1CC1 | 2,135,464,481 | IAMKDBCKHKDWAM-UTLUCORTSA-N | 270.329 | 1.515 | 0 | 10 | CDAE | null | CC(C)(C)[C@@H]1C[C@@H]1NC(=O)NO[C@H](C(=O)O)C1CC1 | true | CC(CCC(C(C)C)C1CC1)CC1CC1C(C)(C)C | O=C(NOCC1CC1)NC1CC1 | 270.329 | 68.2502 | 1.515 | 3 | 3 |
O=S1(=O)CCC[C@H]1CO[C@@H]1CC[C@H]2CCN[C@@H]1C2 | 2,310,083,355 | YLQLADFUTLCOMD-WUHRBBMRSA-N | 273.398 | 1.111 | 0 | 10 | CDAE | null | O=S1(=O)CCC[C@H]1CO[C@@H]1CC[C@H]2CCN[C@@H]1C2 | true | CC1(C)CCCC1CCC1CCC2CCCC1C2 | O=S1(=O)CCCC1COC1CCC2CCNC1C2 | 273.398 | 70.2975 | 1.1108 | 4 | 1 |
C[C@H]1CCCCCCN1S(=O)(=O)c1c[nH][nH]c1=N | 2,057,068,045 | YPVKXCHTHQUQSF-VIFPVBQESA-N | 272.374 | 1.166 | 0 | 10 | CDAE | null | C[C@H]1CCCCCCN1S(=O)(=O)c1c[nH][nH]c1=N | true | CC1CCCCCCC1C(C)(C)C1CCCC1C | N=c1[nH][nH]cc1S(=O)(=O)N1CCCCCCC1 | 272.374 | 67.4369 | 1.16557 | 3 | 3 |
CCCN(c1ncnc(Cl)c1CO)C1COC1 | 1,915,722,220 | RJBMDVAMKYSHKA-UHFFFAOYSA-N | 257.721 | 1.238 | 0 | 10 | CDAE | null | CCCN(c1ncnc(Cl)c1CO)C1COC1 | true | CCCC(C1CCC1)C1CCCC(C)C1CC | c1cc(NC2COC2)ncn1 | 257.721 | 65.2088 | 1.2375 | 5 | 1 |
COCc1ccc(NC(=O)c2cccn(C)c2=O)cc1 | 96,632,278 | KHBKNVXFOXRGQS-UHFFFAOYSA-N | 272.304 | 1.784 | 0 | 10 | CDAE | null | COCc1ccc(NC(=O)c2cccn(C)c2=O)cc1 | true | CCCC1CCC(CC(C)C2CCCC(C)C2C)CC1 | O=C(Nc1ccccc1)c1ccc[nH]c1=O | 272.304 | 76.7912 | 1.784 | 4 | 1 |
CN[C@H]1C[C@@H](OC)[C@H](OC)[C@@H]1OCCCC1CC1 | 2,309,179,565 | NZDKDCSCIGSDOR-DGAVXFQQSA-N | 257.374 | 1.584 | 0 | 10 | CDAE | null | CN[C@H]1C[C@@H](OC)[C@H](OC)[C@@H]1OCCCC1CC1 | true | CCC1CC(CC)C(CCCCC2CC2)C1CC | C(COC1CCCC1)CC1CC1 | 257.374 | 70.7567 | 1.5835 | 4 | 1 |
CNC[C@H](O)CCCN(C)C[C@@H]1CCC2(CC2)CO1 | 2,140,312,300 | NNJISVQHAXHJRR-KGLIPLIRSA-N | 270.417 | 1.238 | 0 | 10 | CDAE | null | CNC[C@H](O)CCCN(C)C[C@@H]1CCC2(CC2)CO1 | true | CCCC(C)CCCC(C)CC1CCC2(CC1)CC2 | C1COCC2(C1)CC2 | 270.417 | 77.3055 | 1.2379 | 4 | 2 |
C[C@H]1CCC[C@@](CO)(NC(=O)C2CCOCC2)C1 | 53,104,695 | VZCGKCXENHQVGH-SMDDNHRTSA-N | 255.358 | 1.47 | 0 | 10 | CDAE | null | C[C@H]1CCC[C@@](CO)(NC(=O)C2CCOCC2)C1 | true | CCC1(CC(C)C2CCCCC2)CCCC(C)C1 | O=C(NC1CCCCC1)C1CCOCC1 | 255.358 | 69.1345 | 1.4704 | 3 | 2 |
CSCCCCN[C@]1(C(=O)O)CNC[C@@H](C)C1 | 2,305,129,592 | GMNXKAVUVFNXSM-JQWIXIFHSA-N | 260.403 | 1.172 | 0 | 10 | CDAE | null | CSCCCCN[C@]1(C(=O)O)CNC[C@@H](C)C1 | true | CCCCCCCC1(C(C)C)CCCC(C)C1 | C1CCNCC1 | 260.403 | 72.6362 | 1.172 | 4 | 3 |
Cn1cc(Cl)c(C(=O)OC[C@H]2C[C@@H]3CCCCN3O2)n1 | 1,852,323,776 | GDXQXICOUSQPKO-VHSXEESVSA-N | 299.758 | 1.789 | 0 | 10 | CDAE | null | Cn1cc(Cl)c(C(=O)OC[C@H]2C[C@@H]3CCCCN3O2)n1 | true | CC1CC(C)C(C(C)CCC2CC3CCCCC3C2)C1 | O=C(OCC1CC2CCCCN2O1)c1cc[nH]n1 | 299.758 | 72.3355 | 1.7887 | 6 | 0 |
Nc1ccc2nc(C[S@@](=O)C3CCOCC3)[nH]c2c1 | 62,055,661 | LBPXFCDLWZTWJK-IBGZPJMESA-N | 279.365 | 1.573 | 0 | 10 | CDAE | null | Nc1ccc2nc(C[S@@](=O)C3CCOCC3)[nH]c2c1 | true | CC1CCC2CC(CC(C)C3CCCCC3)CC2C1 | O=S(Cc1nc2ccccc2[nH]1)C1CCOCC1 | 279.365 | 76.1935 | 1.5728 | 4 | 2 |
COC(=O)[C@@H]1CC[C@]1(C)C(=O)N1CCO[C@H](C)[C@H]1C | 2,224,868,050 | CMXLYUVZCBMSEJ-PUHVVEEASA-N | 269.341 | 1.212 | 0 | 10 | CDAE | null | COC(=O)[C@@H]1CC[C@]1(C)C(=O)N1CCO[C@H](C)[C@H]1C | true | CCC(C)C1CCC1(C)C(C)C1CCCC(C)C1C | O=C(C1CCC1)N1CCOCC1 | 269.341 | 69.436 | 1.2115 | 4 | 0 |
CCn1cnnc1[C@]1(OCC(=O)O)CC[C@@H]2CCC[C@H]21 | 2,291,321,588 | XSVYBNVFXGADTQ-WDMOLILDSA-N | 279.34 | 1.805 | 0 | 10 | CDAE | null | CCn1cnnc1[C@]1(OCC(=O)O)CC[C@@H]2CCC[C@H]21 | true | CCC1CCCC1C1(CCC(C)C)CCC2CCCC21 | c1nnc(C2CCC3CCCC32)[nH]1 | 279.34 | 71.0268 | 1.8046 | 5 | 1 |
CCCN[C@@H](C[C@@H]1C[C@H]1OC)[C@@H](O)c1nccnc1C | 2,356,750,642 | ZICRUAXFCIURGZ-QVHKTLOISA-N | 279.384 | 1.612 | 0 | 10 | CDAE | null | CCCN[C@@H](C[C@@H]1C[C@H]1OC)[C@@H](O)c1nccnc1C | true | CCCCC(CC1CC1CC)C(C)C1CCCCC1C | c1cnc(CCCC2CC2)cn1 | 279.384 | 77.3315 | 1.61162 | 5 | 2 |
COc1cc(NCCS(C)(=O)=O)c(N)cc1C | 310,391,668 | RSNAJFOPUYPAAG-UHFFFAOYSA-N | 258.343 | 1.042 | 0 | 10 | CDAE | null | COc1cc(NCCS(C)(=O)=O)c(N)cc1C | true | CCC1CC(CCCC(C)(C)C)C(C)CC1C | c1ccccc1 | 258.343 | 70.3439 | 1.04232 | 5 | 2 |
COc1cc(C(=O)N[C@@]23CCC[C@]2(F)CNC3)sn1 | 2,126,041,978 | CSXYIHNGZHEIGK-NWDGAFQWSA-N | 285.344 | 1.116 | 0 | 10 | CDAE | null | COc1cc(C(=O)N[C@@]23CCC[C@]2(F)CNC3)sn1 | true | CCC1CCC(C(C)CC23CCCC2(C)CCC3)C1 | O=C(NC12CCCC1CNC2)c1ccns1 | 285.344 | 69.4229 | 1.1157 | 5 | 2 |
CC(C)[C@H]1CN[C@@H]2[C@@H](COCC23CCCC3)[S@]1=O | 2,311,920,504 | NQHIIEJCXJPTOY-TVUHYWCHSA-N | 271.426 | 1.691 | 0 | 10 | CDAE | null | CC(C)[C@H]1CN[C@@H]2[C@@H](COCC23CCCC3)[S@]1=O | true | CC(C)C1CCC2C(CCCC23CCCC3)C1C | O=S1CCNC2C1COCC21CCCC1 | 271.426 | 74.0671 | 1.6907 | 3 | 1 |
Nc1snnc1CNC[C@H]1[C@@H]2CCCC(F)(F)[C@@H]21 | 2,309,456,105 | KSFZJDHGQRNRTE-ZKWXMUAHSA-N | 274.34 | 1.891 | 0 | 10 | CDAE | null | Nc1snnc1CNC[C@H]1[C@@H]2CCCC(F)(F)[C@@H]21 | true | CC1CCCC1CCCC1C2CCCC(C)(C)C12 | c1snnc1CNCC1C2CCCCC21 | 274.34 | 65.2961 | 1.8913 | 5 | 2 |
CS[C@@H]1CC[C@]1(Nn1nnc2c1CCCC2)C(=O)O | 2,353,484,658 | PCQKIOXVWULHRE-ZYHUDNBSSA-N | 282.369 | 1.049 | 0 | 10 | CDAE | null | CS[C@@H]1CC[C@]1(Nn1nnc2c1CCCC2)C(=O)O | true | CCC1CCC1(CC1CCC2CCCCC21)C(C)C | C1CCc2c(nnn2NC2CCC2)C1 | 282.369 | 72.9285 | 1.0492 | 6 | 2 |
CCC(=O)c1sc(N[C@@H](CC)COC)c(C(N)=O)c1N | 233,871,480 | YYXYVEUAVRVPGW-ZETCQYMHSA-N | 299.396 | 1.859 | 0 | 10 | CDAE | null | CCC(=O)c1sc(N[C@@H](CC)COC)c(C(N)=O)c1N | true | CCCC(CC)CC1CC(C(C)CC)C(C)C1C(C)C | c1ccsc1 | 299.396 | 81.4485 | 1.8588 | 6 | 3 |
CCCn1cc([C@](C)(O)[C@H](N)c2nc(C)cs2)nn1 | 2,091,583,361 | NWPNPUHNAGFHGH-PWSUYJOCSA-N | 281.385 | 1.361 | 0 | 10 | CDAE | null | CCCn1cc([C@](C)(O)[C@H](N)c2nc(C)cs2)nn1 | true | CCCC1CCC(C(C)(C)C(C)C2CCC(C)C2)C1 | c1csc(CCc2c[nH]nn2)n1 | 281.385 | 73.6632 | 1.36052 | 7 | 2 |
CC(C)[C@@H]1CC[C@@](N[C@@H](C(N)=O)C(C)C)(C(=O)O)C1 | 2,348,189,942 | FNYGSZJGEROFMS-GYSYKLTISA-N | 270.373 | 1.365 | 0 | 10 | CDAE | null | CC(C)[C@@H]1CC[C@@](N[C@@H](C(N)=O)C(C)C)(C(=O)O)C1 | true | CC(C)C1CCC(CC(C(C)C)C(C)C)(C(C)C)C1 | C1CCCC1 | 270.373 | 73.5019 | 1.3654 | 3 | 3 |
C[C@](O)(C[C@@H]1CCCO1)c1ncc(OC(F)F)cn1 | 2,336,244,910 | BWDRYBYTILFHNK-UFBFGSQYSA-N | 274.267 | 1.855 | 0 | 10 | CDAE | null | C[C@](O)(C[C@@H]1CCCO1)c1ncc(OC(F)F)cn1 | true | CC(C)CC1CCC(C(C)(C)CC2CCCC2)CC1 | c1cnc(CCC2CCCO2)nc1 | 274.267 | 61.8258 | 1.8546 | 5 | 1 |
CC(C)Cn1ncnc1C(=O)[C@]1(O)CCC[C@@H]1C | 2,041,670,201 | WCKSGAYEYVLASI-GWCFXTLKSA-N | 251.33 | 1.668 | 0 | 10 | CDAE | null | CC(C)Cn1ncnc1C(=O)[C@]1(O)CCC[C@@H]1C | true | CC(C)CC1CCCC1C(C)C1(C)CCCC1C | O=C(c1ncn[nH]1)C1CCCC1 | 251.33 | 67.1553 | 1.6679 | 5 | 1 |
CC(C)(F)C(=O)NC/C=C\CNC(=O)c1ccncc1F | 1,501,629,587 | AWOWCWMIHODPKN-ARJAWSKDSA-N | 297.305 | 1.371 | 0 | 10 | CDAE | null | CC(C)(F)C(=O)NC/C=C\CNC(=O)c1ccncc1F | true | CC1CCCCC1C(C)CCCCCCC(C)C(C)(C)C | c1ccncc1 | 297.305 | 73.8649 | 1.371 | 3 | 2 |
CCOC[C@@H](O)[C@@H]1CC12CN(C(=O)OC(C)(C)C)C2 | 1,914,753,201 | KNRSBWDBGQZTDJ-WDEREUQCSA-N | 271.357 | 1.641 | 0 | 10 | CDAE | null | CCOC[C@@H](O)[C@@H]1CC12CN(C(=O)OC(C)(C)C)C2 | true | CCCCC(C)C1CC12CC(C(C)CC(C)(C)C)C2 | C1CC12CNC2 | 271.357 | 70.8468 | 1.6408 | 4 | 1 |
CCN[C@@H](c1nn(C)nc1C)[C@](C)(O)c1ccc(C)o1 | 2,290,151,846 | DMIAAQIUQQBXEG-UONOGXRCSA-N | 278.356 | 1.583 | 0 | 10 | CDAE | null | CCN[C@@H](c1nn(C)nc1C)[C@](C)(O)c1ccc(C)o1 | true | CCCC(C1CC(C)CC1C)C(C)(C)C1CCC(C)C1 | c1coc(CCc2cn[nH]n2)c1 | 278.356 | 75.1735 | 1.58324 | 6 | 2 |
CNCCN(C)C(=O)NCc1ccc2c(c1)COCC2 | 2,165,849,892 | MYMXWERCCFGRLK-UHFFFAOYSA-N | 277.368 | 1.12 | 0 | 10 | CDAE | null | CNCCN(C)C(=O)NCc1ccc2c(c1)COCC2 | true | CCCCC(C)C(C)CCC1CCC2CCCCC2C1 | c1ccc2c(c1)CCOC2 | 277.368 | 78.5944 | 1.1201 | 3 | 2 |
CCCNCCCCN1CC[C@@H](CN2CCOCC2)C1 | 2,170,335,940 | FLRGFXRBAMKNET-MRXNPFEDSA-N | 283.46 | 1.42 | 0 | 10 | CDAE | null | CCCNCCCCN1CC[C@@H](CN2CCOCC2)C1 | true | CCCCCCCCC1CCC(CC2CCCCC2)C1 | C1CC(CN2CCOCC2)CN1 | 283.46 | 84.2007 | 1.4203 | 4 | 1 |
Cc1nnc(COc2c(F)cc(F)cc2CN)n1C | 708,415,261 | VVESVDDOBPNQDD-UHFFFAOYSA-N | 268.267 | 1.439 | 0 | 10 | CDAE | null | Cc1nnc(COc2c(F)cc(F)cc2CN)n1C | true | CCC1CC(C)CC(C)C1CCC1CCC(C)C1C | c1ccc(OCc2nnc[nH]2)cc1 | 268.267 | 64.3214 | 1.43942 | 5 | 1 |
C[C@H]1C[C@@H](CN(C)C(=O)c2ccc(CN)o2)CO1 | 2,040,292,452 | GWJIEQSIKQQRQY-UWVGGRQHSA-N | 252.314 | 1.235 | 0 | 10 | CDAE | null | C[C@H]1C[C@@H](CN(C)C(=O)c2ccc(CN)o2)CO1 | true | CCC1CCC(C(C)C(C)CC2CCC(C)C2)C1 | O=C(NCC1CCOC1)c1ccco1 | 252.314 | 67.0809 | 1.2353 | 4 | 1 |
COc1ccc(CN(C)[C@@](C)(CN)C2(F)CC2)cn1 | 2,100,908,989 | JIHYNDGNPQHUMW-ZDUSSCGKSA-N | 267.348 | 1.742 | 0 | 10 | CDAE | null | COc1ccc(CN(C)[C@@](C)(CN)C2(F)CC2)cn1 | true | CCC1CCC(CC(C)C(C)(CC)C2(C)CC2)CC1 | c1cncc(CNCC2CC2)c1 | 267.348 | 72.7884 | 1.7415 | 4 | 1 |
CC(C)(C)CC(=O)NCC(=O)N[C@@H]1[C@H]2CCC[C@H]21 | 428,100,855 | RCEJXSLPUHHYEB-IWIIMEHWSA-N | 252.358 | 1.454 | 0 | 10 | CDAE | null | CC(C)(C)CC(=O)NCC(=O)N[C@H]1[C@@H]2CCC[C@@H]21 | false | CC(CCC(C)CC(C)(C)C)CC1C2CCCC21 | C1CC2CC2C1 | 252.358 | 69.8434 | 1.4535 | 2 | 2 |
CNC(=O)CC[S@@](=N)(=O)CC12CCC(CC1)C2 | 2,012,809,074 | ZXEYVSYDTPNHEZ-WDFXGECGSA-N | 258.387 | 1.75 | 0 | 10 | CDAE | null | CNC(=O)CC[S@@](=N)(=O)CC12CCC(CC1)C2 | true | CCC(C)CCC(C)(C)CC12CCC(CC1)C2 | C1CC2CCC1C2 | 258.387 | 68.2878 | 1.74957 | 3 | 2 |
CC(C)(O)[C@@H]1CCCN1C(=O)C[C@@H](N)C(F)(F)F | 707,381,197 | WGXZNVKYIRGDDD-SFYZADRCSA-N | 268.279 | 1.028 | 0 | 10 | CDAE | null | CC(C)(O)[C@@H]1CCCN1C(=O)C[C@@H](N)C(F)(F)F | true | CC(CC(C)C(C)(C)C)C1CCCC1C(C)(C)C | C1CCNC1 | 268.279 | 59.6802 | 1.028 | 3 | 2 |
NC(=O)c1coc(CNCC2(F)CCCCC2)n1 | 2,047,245,233 | WKHYLVNPFMPLGR-UHFFFAOYSA-N | 255.293 | 1.536 | 0 | 10 | CDAE | null | NC(=O)c1coc(CNCC2(F)CCCCC2)n1 | true | CC(C)C1CCC(CCCC2(C)CCCCC2)C1 | c1coc(CNCC2CCCCC2)n1 | 255.293 | 63.6516 | 1.5355 | 4 | 2 |
CC(C)Oc1cnc(C(=O)CC2=CCNCC2)nc1 | 2,125,233,788 | NCZRQLNZUXRSNO-UHFFFAOYSA-N | 261.325 | 1.756 | 0 | 10 | CDAE | null | CC(C)Oc1cnc(C(=O)CC2=CCNCC2)nc1 | true | CC(C)CC1CCC(C(C)CC2CCCCC2)CC1 | O=C(CC1=CCNCC1)c1ncccn1 | 261.325 | 72.3132 | 1.7563 | 5 | 1 |
CC(=O)c1ncc(C(=O)N[C@@H](CO)CC(F)(F)F)s1 | 1,546,117,147 | WBXVWEPAGGDVJF-ZCFIWIBFSA-N | 296.27 | 1.389 | 0 | 10 | CDAE | null | CC(=O)c1ncc(C(=O)N[C@@H](CO)CC(F)(F)F)s1 | true | CCC(CC(C)C1CCC(C(C)C)C1)CC(C)(C)C | c1cscn1 | 296.27 | 61.1305 | 1.3888 | 5 | 2 |
N=c1[nH]c(N)c(Cl)c(=N[C@H]2CCCC[C@H]2C2CC2)[nH]1 | 2,337,550,396 | HSBDRLCZFIUAHU-IUCAKERBSA-N | 281.791 | 1.927 | 0 | 10 | CDAE | null | N=c1[nH]c(N)c(Cl)c(=N[C@H]2CCCC[C@H]2C2CC2)[nH]1 | true | CC1CC(C)C(C)C(CC2CCCCC2C2CC2)C1 | N=c1[nH]ccc(=NC2CCCCC2C2CC2)[nH]1 | 281.791 | 74.4535 | 1.92737 | 3 | 4 |
CC[C@H](C)C[C@H](N)C(=O)N(C)C[C@]12COC[C@@H]1C2 | 689,276,486 | CNBDTGWRAOQCCS-ZJQBRPOHSA-N | 254.374 | 1.245 | 0 | 10 | CDAE | null | CC[C@H](C)C[C@H](N)C(=O)N(C)C[C@]12COC[C@@H]1C2 | true | CCC(C)CC(C)C(C)C(C)CC12CCCC1C2 | C1OCC2CC12 | 254.374 | 71.0434 | 1.2448 | 3 | 1 |
CCN[C@@H]1CC[C@H](F)C[C@@H]1CN1CCN(C)C[C@@H]1C | 2,271,859,089 | GXJKRRXHJFKMKA-LJISPDSOSA-N | 271.424 | 1.739 | 0 | 10 | CDAE | null | CCN[C@@H]1CC[C@H](F)C[C@@H]1CN1CCN(C)C[C@@H]1C | true | CCCC1CCC(C)CC1CC1CCC(C)CC1C | C1CCC(CN2CCNCC2)CC1 | 271.424 | 78.2337 | 1.7386 | 3 | 1 |
OCC[C@H]1CCCN(c2ccnc(Br)n2)C1 | 1,940,000,832 | APKKMJZTWYNWDP-SECBINFHSA-N | 286.173 | 1.838 | 0 | 10 | CDAE | null | OCC[C@H]1CCCN(c2ccnc(Br)n2)C1 | true | CCCC1CCCC(C2CCCC(C)C2)C1 | c1cc(N2CCCCC2)ncn1 | 286.173 | 66.3718 | 1.8379 | 4 | 1 |
COc1ccc(CN[C@@H]2CC(=O)N([C@H]3C[C@@H]3C)C2)c(F)c1 | 567,358,646 | ZDLKBEQSUAJLII-NVBFEUDRSA-N | 292.354 | 1.933 | 0 | 10 | CDAE | null | COc1ccc(CN[C@@H]2CC(=O)N([C@H]3C[C@@H]3C)C2)c(F)c1 | true | CCC1CCC(CCC2CC(C)C(C3CC3C)C2)C(C)C1 | O=C1CC(NCc2ccccc2)CN1C1CC1 | 292.354 | 77.4787 | 1.9332 | 3 | 1 |
Cc1cncc(/C=C\C(=O)NOCC(C)(C)O)c1 | 753,082,382 | JLWVVGGTPVNFIM-PLNGDYQASA-N | 250.298 | 1.222 | 0 | 10 | CDAE | null | Cc1cncc(/C=C\C(=O)NOCC(C)(C)O)c1 | true | CC1CCCC(CCC(C)CCCC(C)(C)C)C1 | c1ccncc1 | 250.298 | 68.4005 | 1.22192 | 4 | 2 |
Cn1cnc([C@@H](OCCN)c2cnn3ccccc23)c1 | 2,292,928,440 | OHVBVOOUOQUNPQ-AWEZNQCLSA-N | 271.324 | 1.133 | 0 | 10 | CDAE | null | Cn1cnc([C@@H](OCCN)c2cnn3ccccc23)c1 | true | CCCCC(C1CCC(C)C1)C1CCC2CCCCC21 | c1ccn2ncc(Cc3c[nH]cn3)c2c1 | 271.324 | 75.2494 | 1.1325 | 6 | 1 |
CO[C@@H]1C[C@@H](CNC(=O)[C@@H](N)CC(C)C)C1(C)C | 1,967,402,429 | RDJZKLVJONTFIC-SDDRHHMPSA-N | 256.39 | 1.537 | 0 | 10 | CDAE | null | CO[C@@H]1C[C@@H](CNC(=O)[C@@H](N)CC(C)C)C1(C)C | true | CCC1CC(CCC(C)C(C)CC(C)C)C1(C)C | C1CCC1 | 256.39 | 73.1251 | 1.5371 | 3 | 2 |
CNCC1=Cc2c(Br)cccc2S1(=O)=O | 258,098,260 | RUAJCQYKLRCTMX-UHFFFAOYSA-N | 288.166 | 1.797 | 0 | 10 | CDAE | null | CNCC1=Cc2c(Br)cccc2S1(=O)=O | true | CCCC1CC2C(C)CCCC2C1(C)C | O=S1(=O)C=Cc2ccccc21 | 288.166 | 63.2315 | 1.7967 | 3 | 1 |
CC=CC[C@@H](NC(=O)[C@H]1OC[C@@H]2CCC[C@H]12)C(=O)O | 2,333,508,308 | LAFRUSBMBIBZDX-YFKTTZPYSA-N | 267.325 | 1.337 | 0 | 10 | CDAE | null | CC=CC[C@@H](NC(=O)[C@H]1OC[C@@H]2CCC[C@@H]21)C(=O)O | false | CCCCC(CC(C)C1CCC2CCCC21)C(C)C | C1CC2COCC2C1 | 267.325 | 69.5685 | 1.3371 | 3 | 2 |
CN(C)c1nc(Cn2ccnc2CNC(C)(C)C)ns1 | 699,276,476 | QWEFUPVYSJNARS-UHFFFAOYSA-N | 294.428 | 1.737 | 0 | 10 | CDAE | null | CN(C)c1nc(Cn2ccnc2CNC(C)(C)C)ns1 | true | CC(C)C1CCC(CC2CCCC2CCC(C)(C)C)C1 | c1cn(Cc2ncsn2)cn1 | 294.428 | 82.1577 | 1.737 | 7 | 1 |
C[C@H](NCC1CC(n2cncn2)C1)[C@@H]1CCCN(C)C1 | 2,184,867,851 | TVAZHCZSJHBZLA-FGZQJIAISA-N | 277.416 | 1.549 | 0 | 10 | CDAE | null | C[C@H](NCC1CC(n2cncn2)C1)[C@@H]1CCCN(C)C1 | true | CC1CCCC(C(C)CCC2CC(C3CCCC3)C2)C1 | c1ncn(C2CC(CNCC3CCCNC3)C2)n1 | 277.416 | 79.4687 | 1.5491 | 5 | 1 |
CSCCNC(=O)N1CC[C@H]2CCN(C)[C@@H]2C1 | 2,011,236,027 | VSRPSJJUWIRWMV-GHMZBOCLSA-N | 257.403 | 1.085 | 0 | 10 | CDAE | null | CSCCNC(=O)N1CC[C@H]2CCN(C)[C@@H]2C1 | true | CCCCCC(C)C1CCC2CCC(C)C2C1 | C1CC2CCNC2CN1 | 257.403 | 72.4957 | 1.085 | 3 | 1 |
CCN[C@H](C[C@@H]1C[C@@H]1CC)[C@H](O)c1ccn(C)n1 | 2,031,235,251 | PDLXIOLVGDURQD-CDGCEXEKSA-N | 251.374 | 1.868 | 0 | 10 | CDAE | null | CCN[C@H](C[C@@H]1C[C@@H]1CC)[C@H](O)c1ccn(C)n1 | true | CCCC(CC1CC1CC)C(C)C1CCC(C)C1 | c1cc(CCCC2CC2)n[nH]1 | 251.374 | 72.1375 | 1.8678 | 4 | 2 |
O=C(O)[C@]1(N[C@H](CO)c2cscn2)CCC[C@H]2C[C@@H]21 | 2,347,389,570 | JAWTXXDIXJSARM-XHSYRHOGSA-N | 282.365 | 1.41 | 0 | 10 | CDAE | null | O=C(O)[C@]1(N[C@H](CO)c2cscn2)CCC[C@H]2C[C@@H]21 | true | CCC(CC1(C(C)C)CCCC2CC21)C1CCCC1 | c1nc(CNC2CCCC3CC32)cs1 | 282.365 | 70.8913 | 1.4095 | 5 | 3 |
CC(C)(C(=O)O)S(=O)(=O)C1CC2(C1)CC2(F)F | 2,008,999,906 | RNUYESBDTQAQTL-UHFFFAOYSA-N | 268.281 | 1.452 | 0 | 10 | CDAE | null | CC(C)(C(=O)O)S(=O)(=O)C1CC2(C1)CC2(F)F | true | CC(C)C(C)(C)C(C)(C)C1CC2(C1)CC2(C)C | C1CC2(C1)CC2 | 268.281 | 55.6536 | 1.4522 | 3 | 1 |
CCCCNC(=O)[C@H](C)NC[C@@]12CCCCN1CCC2 | 2,186,172,642 | HKJKNIXOYRHXRA-HOCLYGCPSA-N | 281.444 | 1.899 | 0 | 10 | CDAE | null | CCCCNC(=O)[C@H](C)NC[C@@]12CCCCN1CCC2 | true | CCCCCC(C)C(C)CCC12CCCCC1CCC2 | C1CCN2CCCC2C1 | 281.444 | 82.7714 | 1.8993 | 3 | 2 |
CC(C)[C@@H](O)CNC(=O)N[C@H](C)c1nccs1 | 154,787,892 | OUVNPLRFXXWTCE-BDAKNGLRSA-N | 257.359 | 1.52 | 0 | 10 | CDAE | null | CC(C)[C@@H](O)CNC(=O)N[C@H](C)c1nccs1 | true | CC(CCC(C)C(C)C)CC(C)C1CCCC1 | c1cscn1 | 257.359 | 67.9082 | 1.5202 | 4 | 3 |
C[C@H]1COCCCN1C[C@H]1NCCSC1(C)C | 2,018,261,561 | HUPPLYPLXDWDOO-NWDGAFQWSA-N | 258.431 | 1.581 | 0 | 10 | CDAE | null | C[C@H]1COCCCN1C[C@H]1NCCSC1(C)C | true | CC1CCCCCC1CC1CCCCC1(C)C | C1COCCN(CC2CSCCN2)C1 | 258.431 | 74.7987 | 1.5808 | 4 | 1 |
Cc1cc([C@@]2(OCC(=O)O)CCC[C@@]2(C)CN)n(C)n1 | 2,292,094,033 | ORWZIQUWAUULHN-KBPBESRZSA-N | 281.356 | 1.174 | 0 | 10 | CDAE | null | Cc1cc([C@@]2(OCC(=O)O)CCC[C@@]2(C)CN)n(C)n1 | true | CCC1(C)CCCC1(CCC(C)C)C1CC(C)CC1C | c1cc(C2CCCC2)[nH]n1 | 281.356 | 74.2232 | 1.17392 | 5 | 2 |
CCc1nn(C)cc1[C@H](O)[C@@H](N)C[C@@H](COC)C(C)C | 2,148,366,525 | VHAMNSPSHGMRHX-WHOFXGATSA-N | 283.416 | 1.652 | 0 | 10 | CDAE | null | CCc1nn(C)cc1[C@H](O)[C@@H](N)C[C@@H](COC)C(C)C | true | CCCC(CC(C)C(C)C1CC(C)CC1CC)C(C)C | c1cn[nH]c1 | 283.416 | 80.3422 | 1.6519 | 5 | 2 |
CN[C@H](CC(C)(C)F)c1ncnc2ncn(C)c12 | 2,259,014,397 | BUSTVDGWYZEIRJ-MRVPVSSYSA-N | 251.309 | 1.762 | 0 | 10 | CDAE | null | CN[C@H](CC(C)(C)F)c1ncnc2ncn(C)c12 | true | CCC(CC(C)(C)C)C1CCCC2CCC(C)C21 | c1ncc2[nH]cnc2n1 | 251.309 | 67.9087 | 1.762 | 5 | 1 |
CCC[C@@]1(C(=O)O)CCN(C(=O)[C@H](C)N(C)C)C1 | 2,033,983,825 | PBACOLIITCQXDK-GXFFZTMASA-N | 256.346 | 1.04 | 0 | 10 | CDAE | null | CCC[C@@]1(C(=O)O)CCN(C(=O)[C@H](C)N(C)C)C1 | true | CCCC1(C(C)C)CCC(C(C)C(C)C(C)C)C1 | C1CCNC1 | 256.346 | 69.3228 | 1.0399 | 3 | 1 |
O=C([C@@H]1C[C@H]1C1CCOCC1)N1CC2(CCCOC2)C1 | 633,095,656 | XUZCSSIGRIFHFY-UONOGXRCSA-N | 279.38 | 1.688 | 0 | 10 | CDAE | null | O=C([C@@H]1C[C@H]1C1CCOCC1)N1CC2(CCCOC2)C1 | true | CC(C1CC2(CCCCC2)C1)C1CC1C1CCCCC1 | O=C(C1CC1C1CCOCC1)N1CC2(CCCOC2)C1 | 279.38 | 74.206 | 1.6881 | 3 | 0 |
Cc1cc(NCC[C@@H](N)C(F)(F)F)n2ncnc2c1 | 1,913,244,894 | QPVANDAJGRTBJB-MRVPVSSYSA-N | 273.262 | 1.729 | 0 | 10 | CDAE | null | Cc1cc(NCC[C@@H](N)C(F)(F)F)n2ncnc2c1 | true | CC1CC2CCCC2C(CCCC(C)C(C)(C)C)C1 | c1ccn2ncnc2c1 | 273.262 | 64.8611 | 1.72932 | 5 | 2 |
CNCc1nc(N2CC[C@H]3[C@@H]2CCCN3C)ncc1Cl | 2,146,061,902 | HRRVNIYVYAZRHF-STQMWFEESA-N | 295.818 | 1.522 | 0 | 10 | CDAE | null | CNCc1nc(N2CC[C@H]3[C@@H]2CCCN3C)ncc1Cl | true | CCCC1CC(C2CCC3C(C)CCCC32)CCC1C | c1cnc(N2CCC3NCCCC32)nc1 | 295.818 | 81.2087 | 1.5223 | 5 | 1 |
N[C@@H](C1CC(C2CCC2)C1)C1(O)CCS(=O)(=O)CC1 | 2,121,130,123 | BPEUMWBCHINVAL-BPCQOVAHSA-N | 287.425 | 1.08 | 0 | 10 | CDAE | null | N[C@@H](C1CC(C2CCC2)C1)C1(O)CCS(=O)(=O)CC1 | true | CC(C1CC(C2CCC2)C1)C1(C)CCC(C)(C)CC1 | O=S1(=O)CCC(CC2CC(C3CCC3)C2)CC1 | 287.425 | 74.368 | 1.0797 | 4 | 2 |
Cc1cn2nc([C@]3(N)COCCC3(F)F)ccc2n1 | 2,111,954,968 | JKSVBYSLOQEHMW-LLVKDONJSA-N | 268.267 | 1.247 | 0 | 10 | CDAE | null | Cc1cn2nc([C@]3(N)COCCC3(F)F)ccc2n1 | true | CC1CC2CCC(C3(C)CCCCC3(C)C)CC2C1 | c1cn2nc(C3CCCOC3)ccc2n1 | 268.267 | 63.9724 | 1.24732 | 5 | 1 |
CN[C@H](CN(C)Cc1cnc(OC)c(F)c1)C1CC1 | 2,349,817,681 | SDAQLCBUGWBOSM-CYBMUJFWSA-N | 267.348 | 1.659 | 0 | 10 | CDAE | null | CN[C@H](CN(C)Cc1cnc(OC)c(F)c1)C1CC1 | true | CCC1CCC(CC(C)CC(CC)C2CC2)CC1C | c1cncc(CNCCC2CC2)c1 | 267.348 | 72.6527 | 1.6591 | 4 | 1 |
CO[C@@H](c1noc(CC[C@H]2CCN2)n1)C1CCOCC1 | 2,165,712,481 | ZXZAABLGCZPQPR-WCQYABFASA-N | 281.356 | 1.478 | 0 | 10 | CDAE | null | CO[C@@H](c1noc(CC[C@H]2CCN2)n1)C1CCOCC1 | true | CCC(C1CCCCC1)C1CCC(CCC2CCC2)C1 | C1CC(CCc2nc(CC3CCOCC3)no2)N1 | 281.356 | 72.3197 | 1.4782 | 6 | 1 |
CC[C@H](F)CNC[C@H](C)CNC(=O)C12CCN(CC1)C2 | 1,495,785,137 | IXAFIIQOOMJRSF-STQMWFEESA-N | 285.407 | 1.172 | 0 | 10 | CDAE | null | CC[C@H](F)CNC[C@H](C)CNC(=O)C12CCN(CC1)C2 | true | CCC(C)CCCC(C)CCC(C)C12CCC(CC1)C2 | C1CN2CCC1C2 | 285.407 | 78.3374 | 1.1722 | 3 | 2 |
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