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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
NC(=O)c1cc(C(=O)NCCC2(F)CCC2)c[nH]1 | 673,343,537 | IQSWEZLSAVAGIG-UHFFFAOYSA-N | 253.277 | 1.126 | 0 | 10 | CDAE | null | NC(=O)c1cc(C(=O)NCCC2(F)CCC2)c[nH]1 | true | CC(C)C1CCC(C(C)CCCC2(C)CCC2)C1 | O=C(NCCC1CCC1)c1cc[nH]c1 | 253.277 | 63.9508 | 1.1257 | 2 | 3 |
Cc1nc(C(=O)N2C[C@H](c3ccccc3)[C@@H](N)C2)co1 | 2,149,193,642 | HWVRKVIZPRXHQQ-OLZOCXBDSA-N | 271.32 | 1.55 | 0 | 10 | CDAE | null | Cc1nc(C(=O)N2C[C@H](c3ccccc3)[C@@H](N)C2)co1 | true | CC1CCC(C(C)C2CC(C)C(C3CCCCC3)C2)C1 | O=C(c1cocn1)N1CCC(c2ccccc2)C1 | 271.32 | 74.3019 | 1.54992 | 4 | 1 |
COc1cccc(OC)c1[C@@H](O)[C@@H]1COCCN1C | 700,214,007 | SHQAKCMLRAAANX-HZMBPMFUSA-N | 267.325 | 1.068 | 0 | 10 | CDAE | null | COc1cccc(OC)c1[C@@H](O)[C@@H]1COCCN1C | true | CCC1CCCC(CC)C1C(C)C1CCCCC1C | c1ccc(CC2COCCN2)cc1 | 267.325 | 71.7428 | 1.0678 | 5 | 1 |
NC1([C@@H](O)c2ncccc2F)CC2(CC(F)C2)C1 | 2,260,722,049 | VHQTZJFYERXKKL-UASQIEKGSA-N | 254.28 | 1.864 | 0 | 10 | CDAE | null | NC1([C@@H](O)c2ncccc2F)CC2(CC(F)C2)C1 | true | CC1CC2(C1)CC(C)(C(C)C1CCCCC1C)C2 | c1ccc(CC2CC3(CCC3)C2)nc1 | 254.28 | 61.8702 | 1.8637 | 3 | 2 |
C[C@@H](C(=O)N1C[C@@H]2CC[C@H](C1)O2)N(C)C(=O)OC(C)(C)C | 829,395,967 | XVJVUATWPHYQCH-SDDRHHMPSA-N | 298.383 | 1.632 | 0 | 10 | CDAE | null | C[C@@H](C(=O)N1C[C@H]2CC[C@@H](C1)O2)N(C)C(=O)OC(C)(C)C | false | CC(CC(C)(C)C)C(C)C(C)C(C)C1CC2CCC(C2)C1 | C1CC2CNCC1O2 | 298.383 | 77.934 | 1.6316 | 4 | 0 |
CC(C)CN[C@H](C)CNC(=O)COCC(F)F | 1,690,605,869 | ACRPVRIDNCYWGN-SECBINFHSA-N | 252.305 | 1.018 | 0 | 10 | CDAE | null | CC(C)CN[C@H](C)CNC(=O)COCC(F)F | true | CC(C)CCCC(C)CCC(C)CCC(C)C | 252.305 | 62.1354 | 1.0184 | 3 | 2 | |
Cc1cccc(C)c1NC(=O)Cn1cc(C=O)nn1 | 90,294,824 | FSPPPBFNOGSBNB-UHFFFAOYSA-N | 258.281 | 1.346 | 0 | 10 | CDAE | null | Cc1cccc(C)c1NC(=O)Cn1cc(C=O)nn1 | true | CCC1CCC(CC(C)CC2C(C)CCCC2C)C1 | O=C(Cn1ccnn1)Nc1ccccc1 | 258.281 | 69.9552 | 1.34614 | 5 | 1 |
CC(=O)C1CCN(Cc2nc3ccsc3c(=O)[nH]2)CC1 | 111,690,637 | WQGCYFLNMMULDQ-UHFFFAOYSA-N | 291.376 | 1.786 | 0 | 10 | CDAE | null | CC(=O)C1CCN(Cc2nc3ccsc3c(=O)[nH]2)CC1 | true | CC(C)C1CCC(CC2CC(C)C3CCCC3C2)CC1 | O=c1[nH]c(CN2CCCCC2)nc2ccsc12 | 291.376 | 78.9227 | 1.7856 | 5 | 1 |
CC[C@H]1COC[C@@H]1Nc1nccc(OCCOC)n1 | 1,914,730,536 | HIIMTIXGRRVEBH-QWRGUYRKSA-N | 267.329 | 1.339 | 0 | 10 | CDAE | null | CC[C@H]1COC[C@@H]1Nc1nccc(OCCOC)n1 | true | CCCCCC1CCCC(CC2CCCC2CC)C1 | c1cnc(NC2CCOC2)nc1 | 267.329 | 71.4137 | 1.3387 | 6 | 1 |
CC1CC(CN)(CNC(=O)[C@@H]2CCC[C@H]3C[C@@H]32)C1 | 2,065,462,474 | UKLFWOINNWCMIA-UOQZBTRHSA-N | 250.386 | 1.914 | 0 | 10 | CDAE | null | CC1CC(CN)(CNC(=O)[C@@H]2CCC[C@H]3C[C@@H]32)C1 | true | CCC1(CCC(C)C2CCCC3CC32)CC(C)C1 | O=C(NCC1CCC1)C1CCCC2CC21 | 250.386 | 71.8331 | 1.9138 | 2 | 2 |
Cc1ccc(F)cc1S(=O)(=O)N1CC=C[C@H](O)C1 | 2,046,509,318 | RUIAYJVNSSGAAR-NSHDSACASA-N | 271.313 | 1.056 | 0 | 10 | CDAE | null | Cc1ccc(F)cc1S(=O)(=O)N1CC=C[C@H](O)C1 | true | CC1CCCC(C(C)(C)C2CC(C)CCC2C)C1 | O=S(=O)(c1ccccc1)N1CC=CCC1 | 271.313 | 65.0426 | 1.05552 | 3 | 1 |
COc1cncc(CN2CC[C@@H](n3cccn3)C2)n1 | 625,445,110 | UGOQLFIKMPEHLR-GFCCVEGCSA-N | 259.313 | 1.129 | 0 | 10 | CDAE | null | COc1cncc(CN2CC[C@@H](n3cccn3)C2)n1 | true | CCC1CCCC(CC2CCC(C3CCCC3)C2)C1 | c1cnn(C2CCN(Cc3cnccn3)C2)c1 | 259.313 | 69.742 | 1.1287 | 6 | 0 |
O=C(CCc1ccon1)NCC1[C@H]2CN(CC3CC3)C[C@H]12 | 1,381,910,730 | XXTGQRBDUDMVMC-HUUCEWRRSA-N | 289.379 | 1.311 | 0 | 10 | CDAE | null | O=C(CCc1ccon1)NCC1[C@H]2CN(CC3CC3)C[C@H]12 | true | CC(CCC1CCCC1)CCC1C2CC(CC3CC3)CC12 | O=C(CCc1ccon1)NCC1C2CN(CC3CC3)CC12 | 289.379 | 77.4677 | 1.3112 | 4 | 1 |
CN(C(=O)Cc1n[nH]c2ccccc12)[C@@H]1CCN(C2CC2)C1 | 600,571,171 | MUFORZJUCNLSAC-CYBMUJFWSA-N | 298.39 | 1.801 | 0 | 10 | CDAE | null | CN(C(=O)Cc1n[nH]c2ccccc12)[C@@H]1CCN(C2CC2)C1 | true | CC(CC1CCC2CCCCC21)C(C)C1CCC(C2CC2)C1 | O=C(Cc1n[nH]c2ccccc12)NC1CCN(C2CC2)C1 | 298.39 | 85.5677 | 1.8005 | 3 | 1 |
O=C(O)[C@@H]1C[C@@H](NC[C@@H]2CCCSC2)CCO1 | 2,018,517,415 | YJCGWXXTINLLOP-DCAQKATOSA-N | 259.371 | 1.351 | 0 | 10 | CDAE | null | O=C(O)[C@@H]1C[C@@H](NC[C@@H]2CCCSC2)CCO1 | true | CC(C)C1CCCC(CCC2CCCCC2)C1 | C1CSCC(CNC2CCOCC2)C1 | 259.371 | 68.4495 | 1.3514 | 4 | 2 |
CCC[C@@H]1C[C@@](O)([C@@H](N)C2=C[C@H]3CC[C@H]2C3)CO1 | 2,081,594,923 | PYKMWAZGPWFXNJ-QIRZIZBZSA-N | 251.37 | 1.99 | 0 | 10 | CDAE | null | CCC[C@@H]1C[C@@](O)([C@@H](N)C2=C[C@H]3CC[C@H]2C3)CO1 | true | CCCC1CCC(C)(C(C)C2CC3CCC2C3)C1 | C1=C(CC2CCOC2)C2CCC1C2 | 251.37 | 71.1042 | 1.9901 | 3 | 2 |
C[C@H]1CCOC[C@H]1N(C)C(=O)C1(CC(=O)O)CC1 | 2,063,159,865 | JNUIRORPDZVZPP-VHSXEESVSA-N | 255.314 | 1.125 | 0 | 10 | CDAE | null | C[C@H]1CCOC[C@H]1N(C)C(=O)C1(CC(=O)O)CC1 | true | CC(C)CC1(C(C)C(C)C2CCCCC2C)CC1 | O=C(NC1CCCOC1)C1CC1 | 255.314 | 65.0778 | 1.1247 | 3 | 1 |
COC(=O)CC[C@H](O)CNC[C@@H]1CC[C@H]1C(C)(C)C | 2,343,175,497 | WZHWYIQZPMZCLS-RWMBFGLXSA-N | 271.401 | 1.962 | 0 | 10 | CDAE | null | COC(=O)CC[C@H](O)CNC[C@@H]1CC[C@H]1C(C)(C)C | true | CCC(C)CCC(C)CCCC1CCC1C(C)(C)C | C1CCC1 | 271.401 | 75.7955 | 1.9624 | 4 | 2 |
O=C1C(=O)N(C2CCCC2)C(=O)N1CCc1ccccc1 | 78,923,905 | HVLDDDXTASVXIN-UHFFFAOYSA-N | 286.331 | 1.963 | 0 | 10 | CDAE | null | O=C1C(=O)N(C2CCCC2)C(=O)N1CCc1ccccc1 | true | CC1C(C)C(C2CCCC2)C(C)C1CCC1CCCCC1 | O=C1C(=O)N(C2CCCC2)C(=O)N1CCc1ccccc1 | 286.331 | 76.357 | 1.9625 | 3 | 0 |
O[C@H]1CC[C@@H]2CCN(C[C@H]3[C@H]4CNCC[C@H]43)[C@H]1C2 | 2,311,900,188 | AIHMCXRCPKUNRF-JEWKUQAESA-N | 250.386 | 1.077 | 0 | 10 | CDAE | null | O[C@H]1CC[C@@H]2CCN(C[C@@H]3[C@@H]4CCNC[C@@H]43)[C@H]1C2 | false | CC1CCC2CCC(CC3C4CCCCC43)C1C2 | C1CC2CCN(CC3C4CCNCC43)C(C1)C2 | 250.386 | 71.2825 | 1.0772 | 3 | 2 |
Cc1cc(C)c(C(=O)N[C@H](C)Cc2cnn(C)c2)c(O)n1 | 2,065,207,254 | MFCOBJZNWQOOPG-LLVKDONJSA-N | 288.351 | 1.499 | 0 | 10 | CDAE | null | Cc1cc(C)c(C(=O)N[C@H](C)Cc2cnn(C)c2)c(O)n1 | true | CC1CCC(CC(C)CC(C)C2C(C)CC(C)CC2C)C1 | O=C(NCCc1cn[nH]c1)c1cccnc1 | 288.351 | 79.216 | 1.49854 | 5 | 2 |
CS[C@@H]1CC[C@H](NC(=O)N2CC[C@@H]2CCC(=O)O)C1 | 2,109,427,834 | XUZYFPLCZCWWJK-GARJFASQSA-N | 286.397 | 1.919 | 0 | 10 | CDAE | null | CS[C@@H]1CC[C@H](NC(=O)N2CC[C@@H]2CCC(=O)O)C1 | true | CCC1CCC(CC(C)C2CCC2CCC(C)C)C1 | O=C(NC1CCCC1)N1CCC1 | 286.397 | 75.4545 | 1.9192 | 3 | 2 |
CC(C)(C(=O)O)c1csc(N[C@@H]2[C@H]3CCOC[C@@H]32)n1 | 2,093,704,911 | DKKTYZSUNHLXPS-OYNCUSHFSA-N | 282.365 | 1.952 | 0 | 10 | CDAE | null | CC(C)(C(=O)O)c1csc(N[C@@H]2[C@H]3CCOC[C@@H]32)n1 | true | CC(C)C(C)(C)C1CCC(CC2C3CCCCC32)C1 | c1csc(NC2C3CCOCC32)n1 | 282.365 | 72.6025 | 1.9521 | 5 | 2 |
CCN=c1cc(CN2CCC[C@@H]2C(C)(C)O)nc[nH]1 | 1,879,398,829 | YXBJUPZEXTXZMH-GFCCVEGCSA-N | 264.373 | 1.066 | 0 | 10 | CDAE | null | CCN=c1cc(CN2CCC[C@@H]2C(C)(C)O)nc[nH]1 | true | CCCC1CCCC(CC2CCCC2C(C)(C)C)C1 | N=c1cc(CN2CCCC2)nc[nH]1 | 264.373 | 74.4215 | 1.0656 | 4 | 2 |
COC(=O)CCCCC(=O)CN1CCC(F)(F)C1=O | 2,226,013,436 | JNYPSAMXGJJSPB-UHFFFAOYSA-N | 277.267 | 1.157 | 0 | 10 | CDAE | null | COC(=O)CCCCC(=O)CN1CCC(F)(F)C1=O | true | CCC(C)CCCCC(C)CC1CCC(C)(C)C1C | O=C1CCCN1 | 277.267 | 61.635 | 1.1565 | 4 | 0 |
CC(C)[C@H]1NC(=O)[C@@H](C)N(C[C@H]2CC[C@@H](C)C2)C1=O | 300,304,613 | AMSMGDVGCZQFBH-FVCCEPFGSA-N | 266.385 | 1.794 | 0 | 10 | CDAE | null | CC(C)[C@H]1NC(=O)[C@@H](C)N(C[C@H]2CC[C@@H](C)C2)C1=O | true | CC1CCC(CC2C(C)C(C)CC(C(C)C)C2C)C1 | O=C1CN(CC2CCCC2)C(=O)CN1 | 266.385 | 74.4487 | 1.7941 | 2 | 1 |
O=Cc1c(F)cccc1N1CCC(OCCO)CC1 | 236,491,426 | DQHWLAFYTPZWDC-UHFFFAOYSA-N | 267.3 | 1.616 | 0 | 10 | CDAE | null | O=Cc1c(F)cccc1N1CCC(OCCO)CC1 | true | CCCCC1CCC(C2CCCC(C)C2CC)CC1 | c1ccc(N2CCCCC2)cc1 | 267.3 | 70.0603 | 1.6159 | 4 | 1 |
CCCC(=O)N(C)C1CN(C(=O)[C@@H](C)OCC(C)C)C1 | 1,393,920,206 | MFFKCENINVSLDL-GFCCVEGCSA-N | 284.4 | 1.517 | 0 | 10 | CDAE | null | CCCC(=O)N(C)C1CN(C(=O)[C@@H](C)OCC(C)C)C1 | true | CCCC(C)C(C)C1CC(C(C)C(C)CCC(C)C)C1 | C1CNC1 | 284.4 | 78.298 | 1.5168 | 3 | 0 |
NC[C@H](c1cn2c(n1)COCC2)N1C[C@H]2CC=CC[C@H]21 | 2,177,153,120 | OSSBNSWPSURSRS-MRVWCRGKSA-N | 274.368 | 1.064 | 0 | 10 | CDAE | null | NC[C@H](c1cn2c(n1)COCC2)N1C[C@H]2CC=CC[C@H]21 | true | CCC(C1CC2CCCCC2C1)C1CC2CCCCC21 | C1=CCC2C(C1)CN2Cc1cn2c(n1)COCC2 | 274.368 | 76.0364 | 1.0635 | 5 | 1 |
O=C(O)[C@H]1CCC[C@@H](CNC(=O)[C@]23C[C@H](CO2)C3)C1 | 2,140,281,569 | WHEWLKWHGGEHIO-PUHVVEEASA-N | 267.325 | 1.173 | 0 | 10 | CDAE | null | O=C(O)[C@H]1CCC[C@@H](CNC(=O)[C@]23C[C@H](CO2)C3)C1 | true | CC(C)C1CCCC(CCC(C)C23CCC(C2)C3)C1 | O=C(NCC1CCCCC1)C12CC(CO1)C2 | 267.325 | 67.5005 | 1.1726 | 3 | 2 |
NCC1(CC(=O)NCCSCCCO)CCCC1 | 2,033,189,138 | BBUYIEIKPIZMMI-UHFFFAOYSA-N | 274.43 | 1.127 | 0 | 10 | CDAE | null | NCC1(CC(=O)NCCSCCCO)CCCC1 | true | CCCCCCCCC(C)CC1(CC)CCCC1 | C1CCCC1 | 274.43 | 76.6099 | 1.1274 | 4 | 3 |
Cc1c(Br)ccc(-n2c(O)nn(C)c2=O)c1C | 1,949,221,084 | IPKJZNCGQUOGPE-UHFFFAOYSA-N | 298.14 | 1.656 | 0 | 10 | CDAE | null | Cc1c(Br)ccc(-n2c(O)nn(C)c2=O)c1C | true | CC1CCC(C2C(C)CC(C)C2C)C(C)C1C | O=c1[nH]ncn1-c1ccccc1 | 298.14 | 67.6438 | 1.65594 | 5 | 1 |
COC[C@]1(CNC[C@@]2(F)CC[C@H](C(=O)O)C2)CCCO1 | 2,174,496,005 | AQPOANCIMFDBFM-IACUBPJLSA-N | 289.347 | 1.365 | 0 | 10 | CDAE | null | COC[C@]1(CNC[C@@]2(F)CC[C@H](C(=O)O)C2)CCCO1 | true | CCCC1(CCCC2(C)CCC(C(C)C)C2)CCCC1 | C1CCC(CNCC2CCCO2)C1 | 289.347 | 71.4785 | 1.3646 | 4 | 2 |
Cc1cn2nc(C(=O)[C@@H](N)CC(F)F)ccc2n1 | 2,046,191,749 | AEFZUMXVMRWSCT-ZETCQYMHSA-N | 254.24 | 1.203 | 0 | 10 | CDAE | null | Cc1cn2nc(C(=O)[C@@H](N)CC(F)F)ccc2n1 | true | CC(C)CC(C)C(C)C1CCC2CC(C)CC2C1 | c1cnn2ccnc2c1 | 254.24 | 60.6509 | 1.20292 | 5 | 1 |
CCN1CC[C@@H](NC(=O)Nc2cccc(C)c2F)C1=O | 669,978,873 | KWBVYRSNCAKJES-LLVKDONJSA-N | 279.315 | 1.876 | 0 | 10 | CDAE | null | CCN1CC[C@@H](NC(=O)Nc2cccc(C)c2F)C1=O | true | CCC1CCC(CC(C)CC2CCCC(C)C2C)C1C | O=C(Nc1ccccc1)NC1CCNC1=O | 279.315 | 73.9504 | 1.87642 | 2 | 2 |
CN(CC[C@]1(C)CCN1)Cc1c(Cl)ncn1C | 2,215,992,320 | WZWIKUXQLNOZLJ-LBPRGKRZSA-N | 256.781 | 1.647 | 0 | 10 | CDAE | null | CN(CC[C@]1(C)CCN1)Cc1c(Cl)ncn1C | true | CC(CCC1(C)CCC1)CC1C(C)CCC1C | c1ncc(CNCCC2CCN2)[nH]1 | 256.781 | 70.1937 | 1.6474 | 4 | 1 |
FC1(F)C[C@]12C[C@@H]2NC[C@@H]1CC2(CCOCC2)CO1 | 2,115,428,183 | CNAUKHUEHMBPOT-GVXVVHGQSA-N | 273.323 | 1.959 | 0 | 10 | CDAE | null | FC1(F)C[C@]12C[C@@H]2NC[C@@H]1CC2(CCOCC2)CO1 | true | CC1(C)CC12CC2CCC1CCC2(CCCCC2)C1 | C1CC2(CCO1)COC(CNC1CC13CC3)C2 | 273.323 | 65.2477 | 1.9594 | 3 | 1 |
Cc1cccnc1CC(=O)N1CCC[C@@H](CO)CC1 | 378,693,204 | JSVXMMRHQQOTBC-CYBMUJFWSA-N | 262.353 | 1.554 | 0 | 10 | CDAE | null | Cc1cccnc1CC(=O)N1CCC[C@@H](CO)CC1 | true | CCC1CCCC(C(C)CC2CCCCC2C)CC1 | O=C(Cc1ccccn1)N1CCCCCC1 | 262.353 | 73.6848 | 1.55352 | 3 | 1 |
CSC[C@H]1CCCN1C(=O)[C@@]1(C)C[C@@H](N)CCO1 | 2,321,685,219 | ILCAOHFVKVLJRY-DMDPSCGWSA-N | 272.414 | 1.237 | 0 | 10 | CDAE | null | CSC[C@H]1CCCN1C(=O)[C@@]1(C)C[C@@H](N)CCO1 | true | CCCC1CCCC1C(C)C1(C)CCCC(C)C1 | O=C(C1CCCCO1)N1CCCC1 | 272.414 | 74.6834 | 1.2368 | 4 | 1 |
Cc1nnc([C@](C)(N)[C@@H]2C[C@H]3CC[C@H]2O3)n1C1CC1 | 2,098,491,682 | QEKHIWBXMBQNIW-HKUMRIAESA-N | 262.357 | 1.663 | 0 | 10 | CDAE | null | Cc1nnc([C@](C)(N)[C@@H]2C[C@H]3CC[C@H]2O3)n1C1CC1 | true | CC1CCC(C(C)(C)C2CC3CCC2C3)C1C1CC1 | c1nnc(CC2CC3CCC2O3)n1C1CC1 | 262.357 | 70.5714 | 1.66282 | 5 | 1 |
CCO[C@@H]1CN(C[C@@H]2C[C@H](C)O[C@H](C)C2)CCC1=O | 2,090,627,362 | JDRHRCZVQBMJTN-UKTARXLSSA-N | 269.385 | 1.87 | 0 | 10 | CDAE | null | CCO[C@@H]1CN(C[C@H]2C[C@@H](C)O[C@@H](C)C2)CCC1=O | false | CCCC1CC(CC2CC(C)CC(C)C2)CCC1C | O=C1CCN(CC2CCOCC2)CC1 | 269.385 | 74.211 | 1.8699 | 4 | 0 |
CCC(CC)[C@@H](C)N=c1[nH]c2c(N)ncnc2n1C | 2,105,839,953 | GURGTBXFINHSJI-MRVPVSSYSA-N | 262.361 | 1.604 | 0 | 10 | CDAE | null | CCC(CC)[C@@H](C)N=c1[nH]c2c(N)ncnc2n1C | true | CCC(CC)C(C)CC1CC2C(C)CCCC2C1C | N=c1[nH]c2cncnc2[nH]1 | 262.361 | 76.3691 | 1.604 | 5 | 2 |
CCN[C@@H]1CCO[C@@](C)(CS(=O)(=O)C(C)(C)C)C1 | 2,051,044,485 | ROWQYLAGGSIWHC-DGCLKSJQSA-N | 277.43 | 1.747 | 0 | 10 | CDAE | null | CCN[C@@H]1CCO[C@@](C)(CS(=O)(=O)C(C)(C)C)C1 | true | CCCC1CCCC(C)(CC(C)(C)C(C)(C)C)C1 | C1CCOCC1 | 277.43 | 74.5955 | 1.7469 | 4 | 1 |
C[C@@H]1COCCN1C(=O)[C@H]1CC[C@@H](C(=O)OC(C)(C)C)C1 | 1,361,626,183 | GJZIQQZPOMKLKI-FRRDWIJNSA-N | 297.395 | 1.992 | 0 | 10 | CDAE | null | C[C@@H]1COCCN1C(=O)[C@H]1CC[C@@H](C(=O)OC(C)(C)C)C1 | true | CC(CC(C)(C)C)C1CCC(C(C)C2CCCCC2C)C1 | O=C(C1CCCC1)N1CCOCC1 | 297.395 | 78.67 | 1.9917 | 4 | 0 |
CC(C)O[C@H]1CCCN(c2ncnc(F)c2N)C1 | 688,987,458 | JNXUZSFCNPIMBS-VIFPVBQESA-N | 254.309 | 1.592 | 0 | 10 | CDAE | null | CC(C)O[C@H]1CCCN(c2ncnc(F)c2N)C1 | true | CC(C)CC1CCCC(C2CCCC(C)C2C)C1 | c1cc(N2CCCCC2)ncn1 | 254.309 | 67.8584 | 1.5917 | 5 | 1 |
CN(c1cnn(C)c1)[S@@](=N)(=O)N1CCCCCC1 | 2,051,203,320 | FMMBJOUBQKOQAU-GOSISDBHSA-N | 271.39 | 1.609 | 0 | 10 | CDAE | null | CN(c1cnn(C)c1)[S@@](=N)(=O)N1CCCCCC1 | true | CC1CCC(C(C)C(C)(C)C2CCCCCC2)C1 | N=S(=O)(Nc1cn[nH]c1)N1CCCCCC1 | 271.39 | 72.5141 | 1.60907 | 4 | 1 |
C[C@H](C(=O)N[C@H]1CNC[C@@H](F)C1)c1ccccc1 | 2,219,127,188 | PRJSMNXRPKSUDR-WCFLWFBJSA-N | 250.317 | 1.606 | 0 | 10 | CDAE | null | C[C@H](C(=O)N[C@H]1CNC[C@@H](F)C1)c1ccccc1 | true | CC1CCCC(CC(C)C(C)C2CCCCC2)C1 | O=C(Cc1ccccc1)NC1CCCNC1 | 250.317 | 69.1704 | 1.6063 | 2 | 2 |
CCO[C@H](C(=O)N[C@@H](C)c1ncn(C)n1)C(C)C | 626,584,360 | RKWFXHXFWZUXIJ-UWVGGRQHSA-N | 254.334 | 1.053 | 0 | 10 | CDAE | null | CCO[C@H](C(=O)N[C@@H](C)c1ncn(C)n1)C(C)C | true | CCCC(C(C)C)C(C)CC(C)C1CCC(C)C1 | c1nc[nH]n1 | 254.334 | 67.8127 | 1.0534 | 5 | 1 |
C[C@H](NC(=O)N1C[C@@H]2CCC[C@H]2C1)C1(CN)CC1 | 2,028,911,532 | WJNDVXUIIGWPBZ-SRVKXCTJSA-N | 251.374 | 1.555 | 0 | 10 | CDAE | null | C[C@H](NC(=O)N1C[C@@H]2CCC[C@H]2C1)C1(CN)CC1 | true | CCC1(C(C)CC(C)C2CC3CCCC3C2)CC1 | O=C(NCC1CC1)N1CC2CCCC2C1 | 251.374 | 71.1191 | 1.5553 | 2 | 2 |
Cc1cc(CN(C)C[C@@H](C(=N)NO)C2CC2)sn1 | 404,382,733 | NTWMBPWNMMVHJT-LLVKDONJSA-N | 268.386 | 1.866 | 0 | 10 | CDAE | null | Cc1cc(CN(C)C[C@@H](C(=N)NO)C2CC2)sn1 | true | CCC(C)C(CC(C)CC1CCC(C)C1)C1CC1 | c1cc(CNCCC2CC2)sn1 | 268.386 | 72.0479 | 1.86559 | 5 | 3 |
CCCc1noc(CN2C[C@H]3CCCN[C@H]3C2)n1 | 299,924,714 | WUCVEKLMFDZMHO-MNOVXSKESA-N | 250.346 | 1.206 | 0 | 10 | CDAE | null | CCCc1noc(CN2C[C@H]3CCCN[C@H]3C2)n1 | true | CCCC1CCC(CC2CC3CCCCC3C2)C1 | c1noc(CN2CC3CCCNC3C2)n1 | 250.346 | 68.0847 | 1.2059 | 5 | 1 |
CC[C@@](CCCN(C)CC[C@@H](C)OC)(NC)C(=O)OC | 2,179,911,526 | QXRBPSDJQPJEGH-HIFRSBDPSA-N | 288.432 | 1.665 | 0 | 10 | CDAE | null | CC[C@@](CCCN(C)CC[C@@H](C)OC)(NC)C(=O)OC | true | CCC(C)CCC(C)CCCC(CC)(CC)C(C)CC | 288.432 | 81.9167 | 1.6646 | 5 | 1 | |
O=C(NCCc1cn[nH]c1)[C@@H]1CC[C@@H]1C(F)(F)F | 2,217,666,933 | RBMVAFWJJVXPEY-BDAKNGLRSA-N | 261.247 | 1.657 | 0 | 10 | CDAE | null | O=C(NCCc1cn[nH]c1)[C@@H]1CC[C@@H]1C(F)(F)F | true | CC(CCCC1CCCC1)C1CCC1C(C)(C)C | O=C(NCCc1cn[nH]c1)C1CCC1 | 261.247 | 57.5704 | 1.6569 | 2 | 2 |
CCC(CC)CC(=O)N1CCn2ncc(O)c2C1 | 2,049,364,095 | RCINONWKDVOCPA-UHFFFAOYSA-N | 251.33 | 1.757 | 0 | 10 | CDAE | null | CCC(CC)CC(=O)N1CCn2ncc(O)c2C1 | true | CCC(CC)CC(C)C1CCC2CCC(C)C2C1 | c1cc2n(n1)CCNC2 | 251.33 | 67.9978 | 1.7572 | 4 | 1 |
COC[C@@](CN)(C(C)C)N1C[C@@H]2CCC[C@H](C1)N2C | 2,131,080,622 | JFHIIECSKIFVBO-ZNMIVQPWSA-N | 269.433 | 1.155 | 0 | 10 | CDAE | null | COC[C@@](CN)(C(C)C)N1C[C@H]2CCC[C@@H](C1)N2C | false | CCCC(CC)(C(C)C)C1CC2CCCC(C1)C2C | C1CC2CNCC(C1)N2 | 269.433 | 79.2624 | 1.1548 | 4 | 1 |
C[C@@H]1C[C@@H](NC(=O)OC(C)(C)C)CN(CCNC2CC2)C1 | 1,956,283,754 | LLJNHFPJGJUWLB-TZMCWYRMSA-N | 297.443 | 1.974 | 0 | 10 | CDAE | null | C[C@@H]1C[C@@H](NC(=O)OC(C)(C)C)CN(CCNC2CC2)C1 | true | CC1CC(CCCC2CC2)CC(CC(C)CC(C)(C)C)C1 | C1CCN(CCNC2CC2)CC1 | 297.443 | 84.4034 | 1.9735 | 4 | 2 |
Cn1nc(Cl)c([C@]2(O)COC[C@@H]2CC2CC2)n1 | 2,214,742,124 | RWIMJCPXPYGJSL-KWQFWETISA-N | 257.721 | 1.103 | 0 | 10 | CDAE | null | Cn1nc(Cl)c([C@]2(O)COC[C@@H]2CC2CC2)n1 | true | CC1CC(C)C(C2(C)CCCC2CC2CC2)C1 | c1n[nH]nc1C1COCC1CC1CC1 | 257.721 | 61.5598 | 1.1026 | 5 | 1 |
CNc1cnc(C(=O)NC[C@@H]2[C@H]3CCC(F)(F)[C@H]32)cn1 | 2,170,815,242 | VFBPKQHRCYBBTI-SOCHQFKDSA-N | 282.294 | 1.539 | 0 | 10 | CDAE | null | CNc1cnc(C(=O)NC[C@@H]2[C@H]3CCC(F)(F)[C@H]32)cn1 | true | CCC1CCC(C(C)CCC2C3CCC(C)(C)C23)CC1 | O=C(NCC1C2CCCC21)c1cnccn1 | 282.294 | 68.5629 | 1.5394 | 4 | 2 |
CC1=CC[C@@](C)(N[C@H]2CN(C3CC3)C[C@@H]2O)CC1 | 2,221,609,099 | GKCQNZUUIJAPED-SOUVJXGZSA-N | 250.386 | 1.672 | 0 | 10 | CDAE | null | CC1=CC[C@@](C)(N[C@H]2CN(C3CC3)C[C@@H]2O)CC1 | true | CC1CCC(C)(CC2CC(C3CC3)CC2C)CC1 | C1=CCC(NC2CCN(C3CC3)C2)CC1 | 250.386 | 73.5385 | 1.6724 | 3 | 2 |
CCc1cc([C@@H](NN)c2cccc(OC)c2C)n(C)n1 | 2,192,357,847 | VZPNTBBUCXSTCA-HNNXBMFYSA-N | 274.368 | 1.852 | 0 | 10 | CDAE | null | CCc1cc([C@@H](NN)c2cccc(OC)c2C)n(C)n1 | true | CCC1CC(C)C(C(CC)C2CCCC(CC)C2C)C1 | c1ccc(Cc2ccn[nH]2)cc1 | 274.368 | 79.4831 | 1.85222 | 5 | 2 |
CCOC(=O)CN(CC)[C@@]1(C(=O)O)CCS[C@H](C)C1 | 2,348,461,313 | ZCIPKSVKPFDRCD-MFKMUULPSA-N | 289.397 | 1.61 | 0 | 10 | CDAE | null | CCOC(=O)CN(CC)[C@@]1(C(=O)O)CCS[C@H](C)C1 | true | CCCC(C)CC(CC)C1(C(C)C)CCCC(C)C1 | C1CCSCC1 | 289.397 | 75.4008 | 1.6103 | 5 | 1 |
NC(=O)NCCCCC(=O)N[C@H]1C[C@@H]1c1ccccc1 | 57,294,186 | SRMGDHLFWKUCRC-OLZOCXBDSA-N | 275.352 | 1.497 | 0 | 10 | CDAE | null | NC(=O)NCCCCC(=O)N[C@H]1C[C@@H]1c1ccccc1 | true | CC(C)CCCCCC(C)CC1CC1C1CCCCC1 | c1ccc(C2CC2)cc1 | 275.352 | 77.1678 | 1.4973 | 2 | 3 |
NC1CC(OC[C@@H]2[C@H]3COC[C@H]32)(C(F)(F)F)C1 | 2,015,101,029 | PDFVGYSEDNNDMV-NRTNAPRUSA-N | 251.248 | 1.318 | 0 | 10 | CDAE | null | NC1CC(OC[C@H]2[C@@H]3COC[C@@H]32)(C(F)(F)F)C1 | false | CC1CC(CCC2C3CCCC32)(C(C)(C)C)C1 | C1CC(OCC2C3COCC32)C1 | 251.248 | 53.2364 | 1.3176 | 3 | 1 |
C[C@@H](C1CCOCC1)N(C)Cc1ccc(CO)cn1 | 2,143,272,341 | GJVXAMLLXPESRL-LBPRGKRZSA-N | 264.369 | 1.821 | 0 | 10 | CDAE | null | C[C@@H](C1CCOCC1)N(C)Cc1ccc(CO)cn1 | true | CCC1CCC(CC(C)C(C)C2CCCCC2)CC1 | c1ccc(CNCC2CCOCC2)nc1 | 264.369 | 74.6318 | 1.8208 | 4 | 1 |
CCOc1ccncc1[C@]1(O)CO[C@@]2(CCOC2)C1 | 2,122,315,235 | GTGFOYPEYKNMPU-UONOGXRCSA-N | 265.309 | 1.247 | 0 | 10 | CDAE | null | CCOc1ccncc1[C@]1(O)CO[C@@]2(CCOC2)C1 | true | CCCC1CCCCC1C1(C)CCC2(CCCC2)C1 | c1cncc(C2COC3(CCOC3)C2)c1 | 265.309 | 68.0388 | 1.2473 | 5 | 1 |
CN(C)C[C@@H](O)CN(C)c1ccc2c(c1)COC2(C)C | 2,235,088,179 | CTYVKDFFPZYEPK-CQSZACIVSA-N | 278.396 | 1.811 | 0 | 10 | CDAE | null | CN(C)C[C@@H](O)CN(C)c1ccc2c(c1)COC2(C)C | true | CC(C)CC(C)CC(C)C1CCC2C(CCC2(C)C)C1 | c1ccc2c(c1)COC2 | 278.396 | 82.0878 | 1.8106 | 4 | 1 |
OC[C@@H]1C[C@@H]2C[C@H](C1)CN(CC[C@H]1CCCCN1)C2 | 2,343,339,275 | HHMCJSRBXYABSK-FXUDXRNXSA-N | 266.429 | 1.859 | 0 | 10 | CDAE | null | OC[C@@H]1C[C@@H]2C[C@H](C1)CN(CC[C@H]1CCCCN1)C2 | true | CCC1CC2CC(CCC3CCCCC3)CC(C1)C2 | C1CCC(CCN2CC3CCCC(C3)C2)NC1 | 266.429 | 78.1055 | 1.859 | 3 | 2 |
COCCNC[C@H](NC(=O)c1c(C)cnn1C)C(C)(C)C | 1,700,995,951 | URIDLLAVWUNREV-LBPRGKRZSA-N | 296.415 | 1.109 | 0 | 10 | CDAE | null | COCCNC[C@H](NC(=O)c1c(C)cnn1C)C(C)(C)C | true | CCCCCCC(CC(C)C1C(C)CCC1C)C(C)(C)C | c1cn[nH]c1 | 296.415 | 83.3999 | 1.10902 | 5 | 2 |
C[C@@H]1C[C@H](N(C)CC2CC2)C[C@@](CO)(NC2CC2)C1 | 2,118,783,362 | FFTNOMIDXYLJOS-KCXAZCMYSA-N | 266.429 | 2 | 0 | 10 | CDAE | null | C[C@@H]1C[C@H](N(C)CC2CC2)C[C@@](CO)(NC2CC2)C1 | true | CCC1(CC2CC2)CC(C)CC(C(C)CC2CC2)C1 | C1CC(NCC2CC2)CC(NC2CC2)C1 | 266.429 | 78.1315 | 1.9999 | 3 | 2 |
C[C@H]1CN(C[C@H](F)[C@@H]2CCOC2)C(=O)C[C@@H](C)O1 | 2,222,397,087 | KOSDVNDHDKHFSF-KXNHARMFSA-N | 259.321 | 1.387 | 0 | 10 | CDAE | null | C[C@@H]1CC(=O)N(C[C@H](F)[C@@H]2CCOC2)C[C@H](C)O1 | false | CC1CC(C)CC(CC(C)C2CCCC2)C(C)C1 | O=C1CCOCCN1CCC1CCOC1 | 259.321 | 65.028 | 1.3869 | 3 | 0 |
C[C@@H](CCC(=N)NO)N1C[C@H](N(C)C)CC1(C)C | 2,043,506,857 | RNKLKCOEQQGEFP-WDEREUQCSA-N | 256.394 | 1.526 | 0 | 10 | CDAE | null | C[C@@H](CCC(=N)NO)N1C[C@H](N(C)C)CC1(C)C | true | CCC(C)CCC(C)C1CC(C(C)C)CC1(C)C | C1CCNC1 | 256.394 | 74.2219 | 1.52567 | 4 | 3 |
O=C(CCc1ccco1)NC1CN(Cc2nccs2)C1 | 1,421,016,902 | QWLHJTDRTUDVDV-UHFFFAOYSA-N | 291.376 | 1.669 | 0 | 10 | CDAE | null | O=C(CCc1ccco1)NC1CN(Cc2nccs2)C1 | true | CC(CCC1CCCC1)CC1CC(CC2CCCC2)C1 | O=C(CCc1ccco1)NC1CN(Cc2nccs2)C1 | 291.376 | 76.3507 | 1.6693 | 5 | 1 |
O=C(O)[C@@H]1CO[C@@H](CN[C@@H]2CC[C@H]3CC[C@H]2C3)C1 | 2,035,049,300 | IIOQUIROZGWBQH-KSSYENDESA-N | 253.342 | 1.644 | 0 | 10 | CDAE | null | O=C(O)[C@@H]1CO[C@@H](CN[C@@H]2CC[C@H]3CC[C@H]2C3)C1 | true | CC(C)C1CCC(CCC2CCC3CCC2C3)C1 | C1COC(CNC2CCC3CCC2C3)C1 | 253.342 | 67.3385 | 1.6444 | 3 | 2 |
CN(C)c1ccc(NC(=O)c2nc(CN)no2)cc1Cl | 2,285,742,895 | DCHZPWKECOQZND-UHFFFAOYSA-N | 295.73 | 1.5 | 0 | 10 | CDAE | null | CN(C)c1ccc(NC(=O)c2nc(CN)no2)cc1Cl | true | CCC1CCC(C(C)CC2CCC(C(C)C)C(C)C2)C1 | O=C(Nc1ccccc1)c1ncno1 | 295.73 | 75.9216 | 1.5 | 6 | 2 |
CS[C@@H]1CCCN(C(=O)C23[C@H]4CC(C[C@H]42)[C@H]3N)CC1 | 2,128,607,677 | IRGYRFRSQMXUOQ-RTYJGELYSA-N | 280.437 | 1.714 | 0 | 10 | CDAE | null | CS[C@@H]1CCCN(C(=O)C23[C@H](N)C4C[C@@H]2[C@@H]3C4)CC1 | false | CCC1CCCC(C(C)C23C(C)C4CC2C3C4)CC1 | O=C(N1CCCCCC1)C12CC3CC1C2C3 | 280.437 | 77.8464 | 1.7138 | 3 | 1 |
C[C@H](C[C@@](C)(N)C(=O)O)OC[C@@H]1COCC1(C)C | 2,317,001,360 | LCVARWHUULXBFK-GBIKHYSHSA-N | 259.346 | 1.256 | 0 | 10 | CDAE | null | C[C@H](C[C@@](C)(N)C(=O)O)OC[C@@H]1COCC1(C)C | true | CC(CCC1CCCC1(C)C)CC(C)(C)C(C)C | C1CCOC1 | 259.346 | 68.3492 | 1.2562 | 4 | 2 |
C[C@H](C(=O)NCc1ccco1)N1C[C@@]2(C)C[C@H]1CO2 | 1,884,209,817 | OAOBOGAHYRZJST-UHIISALHSA-N | 264.325 | 1.148 | 0 | 10 | CDAE | null | C[C@H](C(=O)NCc1ccco1)N1C[C@@]2(C)C[C@H]1CO2 | true | CC(CCC1CCCC1)C(C)C1CC2(C)CCC1C2 | O=C(CN1CC2CC1CO2)NCc1ccco1 | 264.325 | 69.4847 | 1.1475 | 4 | 1 |
CC(C)N1CCC[C@H](N2CC(C(C)(C)O)C2)C1=O | 2,034,833,904 | JFVZQVSATDOFMR-LBPRGKRZSA-N | 254.374 | 1.089 | 0 | 10 | CDAE | null | CC(C)N1CCC[C@H](N2CC(C(C)(C)O)C2)C1=O | true | CC(C)C1CCCC(C2CC(C(C)(C)C)C2)C1C | O=C1NCCCC1N1CCC1 | 254.374 | 71.2318 | 1.0885 | 3 | 1 |
C[C@]12CCO[C@](CNC[C@H](O)C(F)(F)F)(C1)C2 | 2,018,175,075 | XFPVLMTYTSDKOY-LPEHRKFASA-N | 253.264 | 1.458 | 0 | 10 | CDAE | null | C[C@]12CCO[C@](CNC[C@H](O)C(F)(F)F)(C1)C2 | true | CC(CCCC12CCCC(C)(C1)C2)C(C)(C)C | C1CC2CC(C2)O1 | 253.264 | 55.5725 | 1.4584 | 3 | 2 |
CCO[C@@H]1CN(C(=O)C2(C)CC=CC2)C[C@@H]1C(=O)O | 2,229,031,907 | OMAOUIXMPZPVBJ-WDEREUQCSA-N | 267.325 | 1.291 | 0 | 10 | CDAE | null | CCO[C@@H]1CN(C(=O)C2(C)CC=CC2)C[C@@H]1C(=O)O | true | CCCC1CC(C(C)C2(C)CCCC2)CC1C(C)C | O=C(C1CC=CC1)N1CCCC1 | 267.325 | 69.6008 | 1.2908 | 3 | 1 |
CCN[C@H]1C[C@@H](CC)N(C(=O)CCOCC(F)F)C1 | 2,088,868,263 | NRISQZALVHLQRU-WDEREUQCSA-N | 278.343 | 1.647 | 0 | 10 | CDAE | null | CCN[C@H]1C[C@@H](CC)N(C(=O)CCOCC(F)F)C1 | true | CCCC1CC(CC)C(C(C)CCCCC(C)C)C1 | C1CCNC1 | 278.343 | 69.3137 | 1.6472 | 3 | 1 |
COCCn1ncc(Cl)c1[C@H](N)[C@@H](O)[C@@H]1C[C@@H]2C[C@@H]2C1 | 2,172,201,067 | DPEIIKAVIFNUIR-GZGOZJRUSA-N | 299.802 | 1.59 | 0 | 10 | CDAE | null | COCCn1ncc(Cl)c1[C@H](N)[C@@H](O)[C@H]1C[C@H]2C[C@H]2C1 | false | CCCCC1CCC(C)C1C(C)C(C)C1CC2CC2C1 | c1cc(CCC2CC3CC3C2)[nH]n1 | 299.802 | 76.3692 | 1.5897 | 5 | 2 |
CC(C)[C@H](C(=N)NO)N(C)[C@@H]1CCOC(C)(C)C1 | 2,043,279,059 | ZDEXGNMDKRCENI-GHMZBOCLSA-N | 257.378 | 1.856 | 0 | 10 | CDAE | null | CC(C)[C@H](C(=N)NO)N(C)[C@@H]1CCOC(C)(C)C1 | true | CCC(C)C(C(C)C)C(C)C1CCCC(C)(C)C1 | C1CCOCC1 | 257.378 | 72.0909 | 1.85647 | 4 | 3 |
CCCN[C@H](CCn1cnnc1)C[C@H]1C[C@@]12CCOC2 | 2,198,185,180 | LITBPCZAZLHRBV-RRFJBIMHSA-N | 278.4 | 1.853 | 0 | 10 | CDAE | null | CCCN[C@H](CCn1cnnc1)C[C@H]1C[C@@]12CCOC2 | true | CCCCC(CCC1CCCC1)CC1CC12CCCC2 | c1nncn1CCCCC1CC12CCOC2 | 278.4 | 77.3137 | 1.8531 | 5 | 1 |
CNC1[C@H](C)CN(C(=O)c2cc(Cl)cn2C)C[C@H]1C | 722,029,834 | TVAWDUCCCCBYKN-NXEZZACHSA-N | 283.803 | 1.995 | 0 | 10 | CDAE | null | CNC1[C@H](C)CN(C(=O)c2cc(Cl)cn2C)C[C@H]1C | true | CCC1C(C)CC(C(C)C2CC(C)CC2C)CC1C | O=C(c1ccc[nH]1)N1CCCCC1 | 283.803 | 77.5022 | 1.9945 | 3 | 1 |
CCCN(CCS(C)(=O)=O)[C@@H]1CCN[C@@H](C)[C@@H]1C | 2,081,901,512 | NNNZCXKCMYIYCQ-RWMBFGLXSA-N | 276.446 | 1.13 | 0 | 10 | CDAE | null | CCCN(CCS(C)(=O)=O)[C@@H]1CCN[C@@H](C)[C@@H]1C | true | CCCC(CCC(C)(C)C)C1CCCC(C)C1C | C1CCNCC1 | 276.446 | 76.6085 | 1.1295 | 4 | 1 |
C[C@@]1(N)CCN(c2nc(C(=O)O)cc3ccccc23)C1 | 2,162,803,774 | VUVHEOYAAWOUJU-OAHLLOKOSA-N | 271.32 | 1.861 | 0 | 10 | CDAE | null | C[C@@]1(N)CCN(c2nc(C(=O)O)cc3ccccc23)C1 | true | CC(C)C1CC2CCCCC2C(C2CCC(C)(C)C2)C1 | c1ccc2c(N3CCCC3)nccc2c1 | 271.32 | 78.1247 | 1.8605 | 4 | 2 |
CCN1CCC[C@@H]1CNC(=O)[C@@H](C)CCC[C@@H](C)N | 87,683,101 | OUTFHIWTFGSAOO-BFHYXJOUSA-N | 269.433 | 1.741 | 0 | 10 | CDAE | null | CCN1CCC[C@@H]1CNC(=O)[C@@H](C)CCC[C@@H](C)N | true | CCC1CCCC1CCC(C)C(C)CCCC(C)C | C1CCNC1 | 269.433 | 79.9431 | 1.7405 | 3 | 2 |
CCCN=c1nncc(NC[C@H]2C3C[C@@H]4C2[C@@H]4C3)[nH]1 | 2,134,427,807 | WLYZUIURHUXMEF-LGVBIDJRSA-N | 259.357 | 1.429 | 0 | 10 | CDAE | null | CCCN=c1nncc(NC[C@H]2C3C[C@@H]4C2[C@@H]4C3)[nH]1 | true | CCCCC1CCCC(CCC2C3CC4C(C3)C24)C1 | N=c1nncc(NCC2C3CC4C(C3)C24)[nH]1 | 259.357 | 72.2774 | 1.4293 | 4 | 2 |
CCc1[nH]nc(C(=O)N2CCC3(CC2)OCCCO3)c1C | 1,851,532,416 | KZUCGGZJSLMZJV-UHFFFAOYSA-N | 293.367 | 1.65 | 0 | 10 | CDAE | null | CCc1[nH]nc(C(=O)N2CCC3(CC2)OCCCO3)c1C | true | CCC1CCC(C(C)C2CCC3(CCCCC3)CC2)C1C | O=C(c1cc[nH]n1)N1CCC2(CC1)OCCCO2 | 293.367 | 77.0922 | 1.64972 | 4 | 1 |
COC(=O)[C@@H]1CC[C@@H](CSC[C@@H]2CCNC2)O1 | 2,018,311,134 | YRZUSZWCDBNMGY-VWYCJHECSA-N | 259.371 | 1.05 | 0 | 10 | CDAE | null | COC(=O)[C@@H]1CC[C@@H](CSC[C@@H]2CCNC2)O1 | true | CCC(C)C1CCC(CCCC2CCCC2)C1 | C1COC(CSCC2CCNC2)C1 | 259.371 | 68.2127 | 1.0497 | 5 | 1 |
COC(=O)[C@@]1([C@@](C)(O)C2CC=CC2)CCCCN1 | 2,070,814,125 | JHFDDFYKIJNLMT-UONOGXRCSA-N | 253.342 | 1.389 | 0 | 10 | CDAE | null | COC(=O)[C@@]1([C@@](C)(O)C2CC=CC2)CCCCN1 | true | CCC(C)C1(C(C)(C)C2CCCC2)CCCCC1 | C1=CCC(CC2CCCCN2)C1 | 253.342 | 69.0885 | 1.3889 | 4 | 2 |
Cn1nc2c(c1NC[C@@H]1CC(F)(F)CN1)CCCC2 | 2,106,123,025 | MCRVAXWIWMYBBS-VIFPVBQESA-N | 270.327 | 1.708 | 0 | 10 | CDAE | null | Cn1nc2c(c1NC[C@@H]1CC(F)(F)CN1)CCCC2 | true | CC1CC2CCCCC2C1CCC1CCC(C)(C)C1 | C1CCc2c(n[nH]c2NCC2CCCN2)C1 | 270.327 | 69.6944 | 1.708 | 4 | 2 |
COC[C@](C)(N)CC(=O)N[C@H]1C[C@@H]2C[C@H]1C[C@@]2(C)OC | 2,356,192,124 | LWWQHASDCRDOFK-JQPXUNLUSA-N | 284.4 | 1.06 | 0 | 10 | CDAE | null | COC[C@](C)(N)CC(=O)N[C@H]1C[C@@H]2C[C@H]1C[C@@]2(C)OC | true | CCCC(C)(C)CC(C)CC1CC2CC1CC2(C)CC | C1CC2CCC1C2 | 284.4 | 77.2611 | 1.0601 | 4 | 2 |
COc1ccc(CCNC(=O)NCC=CC(=O)O)cc1 | 1,912,034,188 | RKJFLIRDJNQSOU-UHFFFAOYSA-N | 278.308 | 1.178 | 0 | 10 | CDAE | null | COc1ccc(CCNC(=O)NCC=CC(=O)O)cc1 | true | CCC1CCC(CCCC(C)CCCCC(C)C)CC1 | c1ccccc1 | 278.308 | 74.8752 | 1.1777 | 3 | 3 |
CC[C@]1(Nc2ncnc3sc(C)nc23)CCNC1 | 2,039,837,175 | ZEFWGSFTIHXCEI-LBPRGKRZSA-N | 263.37 | 1.949 | 0 | 10 | CDAE | null | CC[C@]1(Nc2ncnc3sc(C)nc23)CCNC1 | true | CCC1(CC2CCCC3CC(C)CC32)CCCC1 | c1nc(NC2CCNC2)c2ncsc2n1 | 263.37 | 74.0784 | 1.94872 | 6 | 2 |
CCN=c1[nH]nc(CN(C)C[C@H]2C[C@H]2CF)s1 | 2,016,814,900 | PSDNIGZSBNBERQ-DTWKUNHWSA-N | 258.366 | 1.429 | 0 | 10 | CDAE | null | CCN=c1[nH]nc(CN(C)C[C@H]2C[C@H]2CF)s1 | true | CCCC1CCC(CC(C)CC2CC2CC)C1 | N=c1[nH]nc(CNCC2CC2)s1 | 258.366 | 66.4747 | 1.4292 | 4 | 1 |
Cn1nncc1CN1CC[C@@](C(=O)O)(C(C)(C)C)C1 | 1,875,483,286 | FQTCSMHLYLXPTD-CYBMUJFWSA-N | 266.345 | 1.138 | 0 | 10 | CDAE | null | Cn1nncc1CN1CC[C@@](C(=O)O)(C(C)(C)C)C1 | true | CC1CCCC1CC1CCC(C(C)C)(C(C)(C)C)C1 | c1nn[nH]c1CN1CCCC1 | 266.345 | 70.4208 | 1.1379 | 5 | 1 |
COC(=O)c1c(C(C)(C)C)nn(-c2cncc(N)c2)c1N | 2,080,146,191 | JTLSRUCMRCXXTM-UHFFFAOYSA-N | 289.339 | 1.516 | 0 | 10 | CDAE | null | COC(=O)c1c(C(C)(C)C)nn(-c2cncc(N)c2)c1N | true | CCC(C)C1C(C)C(C2CCCC(C)C2)CC1C(C)(C)C | c1cncc(-n2cccn2)c1 | 289.339 | 80.2233 | 1.5158 | 7 | 2 |
CC(C)CCCNC(=O)NCc1cc(C(=O)O)n[nH]1 | 2,102,013,747 | TYRSBUWXJQJPTC-UHFFFAOYSA-N | 268.317 | 1.343 | 0 | 10 | CDAE | null | CC(C)CCCNC(=O)NCc1cc(C(=O)O)n[nH]1 | true | CC(C)CCCCC(C)CCC1CCC(C(C)C)C1 | c1cn[nH]c1 | 268.317 | 69.8574 | 1.3433 | 3 | 4 |
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