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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
NCc1ccsc1C(=O)N1C[C@]23CCC[C@@]2(COC3)C1 | 1,967,336,096 | GQTBNJUTBPGFPX-GJZGRUSLSA-N | 292.404 | 1.85 | 0 | 10 | CDAE | null | NCc1ccsc1C(=O)N1C[C@]23CCC[C@@]2(COC3)C1 | true | CCC1CCCC1C(C)C1CC23CCCC2(CCC3)C1 | O=C(c1cccs1)N1CC23CCCC2(COC3)C1 | 292.404 | 77.6499 | 1.8495 | 4 | 1 |
Nc1ncc(Br)nc1N1CC[C@@H]2[C@H](O)C[C@H]2C1 | 2,213,039,089 | UWFALXXDBZJCAT-BIIVOSGPSA-N | 299.172 | 1.028 | 0 | 10 | CDAE | null | Nc1ncc(Br)nc1N1CC[C@H]2[C@@H](C[C@H]2O)C1 | false | CC1CCC(C)C(C2CCC3C(C)CC3C2)C1 | c1cnc(N2CCC3CCC3C2)cn1 | 299.172 | 68.5782 | 1.0284 | 5 | 2 |
CC(=O)C(C)(C)CCC(=O)N[C@H]1CCc2n[nH]cc2C1 | 676,528,014 | LBUWLYMUPUNVAG-LBPRGKRZSA-N | 277.368 | 1.779 | 0 | 10 | CDAE | null | CC(=O)C(C)(C)CCC(=O)N[C@H]1CCc2n[nH]cc2C1 | true | CC(CCC(C)(C)C(C)C)CC1CCC2CCCC2C1 | c1[nH]nc2c1CCCC2 | 277.368 | 76.2394 | 1.7786 | 3 | 2 |
C[C@@H](NC(=O)c1c(F)cc(F)cc1F)[C@@H]1CCNC1 | 127,495,808 | LYZBSCYMNLEVCQ-HTQZYQBOSA-N | 272.27 | 1.832 | 0 | 10 | CDAE | null | C[C@@H](NC(=O)c1c(F)cc(F)cc1F)[C@@H]1CCNC1 | true | CC1CC(C)C(C(C)CC(C)C2CCCC2)C(C)C1 | O=C(NCC1CCNC1)c1ccccc1 | 272.27 | 64.2209 | 1.8317 | 2 | 2 |
O=C(O)CCCC(=O)N[C@H]1CCC12CCOCC2 | 2,319,236,739 | FNGFWQMGXSYJNN-JTQLQIEISA-N | 255.314 | 1.317 | 0 | 10 | CDAE | null | O=C(O)CCCC(=O)N[C@H]1CCC12CCOCC2 | true | CC(C)CCCC(C)CC1CCC12CCCCC2 | C1CC2(C1)CCOCC2 | 255.314 | 65.1375 | 1.3167 | 3 | 2 |
CCOC(=O)[C@H]1CCC[C@@H](N2CCN(C)CC2)C1 | 259,803,520 | CGGCCZLPIFPJJC-QWHCGFSZSA-N | 254.374 | 1.356 | 0 | 10 | CDAE | null | CCOC(=O)[C@H]1CCC[C@@H](N2CCN(C)CC2)C1 | true | CCCC(C)C1CCCC(C2CCC(C)CC2)C1 | C1CCC(N2CCNCC2)CC1 | 254.374 | 71.449 | 1.3557 | 4 | 0 |
CCN=c1cc(-c2c(C)nnn2C)nc(C2CC2)[nH]1 | 2,094,696,334 | VVSFCSKLOUDJNJ-UHFFFAOYSA-N | 258.329 | 1.312 | 0 | 10 | CDAE | null | CCN=c1cc(-c2c(C)nnn2C)nc(C2CC2)[nH]1 | true | CCCC1CC(C2CC2)CC(C2C(C)CCC2C)C1 | N=c1cc(-c2cnn[nH]2)nc(C2CC2)[nH]1 | 258.329 | 71.4007 | 1.31162 | 5 | 1 |
Cn1ncc(F)c1C(=O)[C@]1(O)C[C@H]2C[C@H]1[C@@H]1CCC[C@@H]21 | 2,151,292,846 | RKYZCEGVWJKUHO-QSJCVTFJSA-N | 278.327 | 1.929 | 0 | 10 | CDAE | null | Cn1ncc(F)c1C(=O)[C@]1(O)C[C@H]2C[C@H]1[C@@H]1CCC[C@@H]21 | true | CC1CCC(C)C1C(C)C1(C)CC2CC1C1CCCC21 | O=C(c1ccn[nH]1)C1CC2CC1C1CCCC21 | 278.327 | 69.4913 | 1.9291 | 4 | 1 |
C[C@@H]1CCN(C(=O)[C@H](N)COC(C)(C)C)C[C@@H]1C | 2,037,672,975 | RHAKCDSDQLCGRI-GRYCIOLGSA-N | 256.39 | 1.633 | 0 | 10 | CDAE | null | C[C@@H]1CCN(C(=O)[C@H](N)COC(C)(C)C)C[C@@H]1C | true | CC1CCC(C(C)C(C)CCC(C)(C)C)CC1C | C1CCNCC1 | 256.39 | 73.2054 | 1.6333 | 3 | 1 |
CO[C@@H](CN(C)[C@@H]1CCCCNC1)C1CCOCC1 | 2,112,847,511 | SJCBTZKBSCQSNT-CABCVRRESA-N | 270.417 | 1.502 | 0 | 10 | CDAE | null | CO[C@@H](CN(C)[C@@H]1CCCCNC1)C1CCOCC1 | true | CCC(CC(C)C1CCCCCC1)C1CCCCC1 | C1CCC(NCCC2CCOCC2)CNC1 | 270.417 | 77.4787 | 1.5019 | 4 | 1 |
CO[C@@H](CN[C@H](C)C(=O)NC(C)(C)C)CSC | 2,213,587,882 | LXGPQNKHWXZWSX-ZJUUUORDSA-N | 262.419 | 1.257 | 0 | 10 | CDAE | null | CO[C@@H](CN[C@H](C)C(=O)NC(C)(C)C)CSC | true | CCCC(CC)CCC(C)C(C)CC(C)(C)C | 262.419 | 74.5394 | 1.2572 | 4 | 2 | |
Cc1cc(CNC(=O)[C@H]2CNCC23CCCC3)sn1 | 1,970,040,532 | NFXZJYSPVIIKRD-GFCCVEGCSA-N | 279.409 | 1.848 | 0 | 10 | CDAE | null | Cc1cc(CNC(=O)[C@H]2CNCC23CCCC3)sn1 | true | CC1CCC(CCC(C)C2CCCC23CCCC3)C1 | O=C(NCc1ccns1)C1CNCC12CCCC2 | 279.409 | 75.9584 | 1.84752 | 4 | 2 |
N[C@]1(Cc2nccs2)CO[C@]2(CCCOC2)C1 | 2,009,138,313 | IUIHLLJRQYKUHJ-NWDGAFQWSA-N | 254.355 | 1.353 | 0 | 10 | CDAE | null | N[C@]1(Cc2nccs2)CO[C@]2(CCCOC2)C1 | true | CC1(CC2CCCC2)CCC2(CCCCC2)C1 | c1csc(CC2COC3(CCCOC3)C2)n1 | 254.355 | 66.0894 | 1.3526 | 5 | 1 |
COc1ccc(C)cc1CN1CCC[C@@H]2C(=O)NC[C@H]21 | 2,195,753,518 | ZCOXREVKDHXSSD-UONOGXRCSA-N | 274.364 | 1.714 | 0 | 10 | CDAE | null | COc1ccc(C)cc1CN1CCC[C@@H]2C(=O)NC[C@H]21 | true | CCC1CCC(C)CC1CC1CCCC2C(C)CCC12 | O=C1NCC2C1CCCN2Cc1ccccc1 | 274.364 | 77.6627 | 1.71402 | 3 | 1 |
CC(C)Cn1ccnc(Sc2ncc(CO)n2C)c1=O | 90,244,048 | CUUODJAPOSQTKM-UHFFFAOYSA-N | 294.38 | 1.276 | 0 | 10 | CDAE | null | CC(C)Cn1ccnc(Sc2ncc(CO)n2C)c1=O | true | CCC1CCC(CC2CCCC(CC(C)C)C2C)C1C | O=c1[nH]ccnc1Sc1ncc[nH]1 | 294.38 | 76.5888 | 1.2763 | 7 | 1 |
CO[C@@H]1CC[C@H]1CCNCc1ncc(C(=O)O)s1 | 2,066,823,658 | BTZREKRUOKKXIB-DTWKUNHWSA-N | 270.354 | 1.746 | 0 | 10 | CDAE | null | CO[C@@H]1CC[C@H]1CCNCc1ncc(C(=O)O)s1 | true | CCC1CCC1CCCCC1CCC(C(C)C)C1 | c1csc(CNCCC2CCC2)n1 | 270.354 | 68.918 | 1.746 | 5 | 2 |
Cc1cc(F)c([C@H](CN)N(C)[C@@H]2CCN(C)C2)c(F)c1 | 2,283,509,889 | OYSBYIGWYJRBNJ-RISCZKNCSA-N | 283.366 | 1.909 | 0 | 10 | CDAE | null | Cc1cc(F)c([C@H](CN)N(C)[C@@H]2CCN(C)C2)c(F)c1 | true | CCC(C(C)C1CCC(C)C1)C1C(C)CC(C)CC1C | c1ccc(CNC2CCNC2)cc1 | 283.366 | 76.5554 | 1.90892 | 3 | 1 |
COCc1nnc(N2CCCC[C@H]2CCCO)s1 | 2,085,690,119 | INTLEMJBQRRKKL-JTQLQIEISA-N | 271.386 | 1.816 | 0 | 10 | CDAE | null | COCc1nnc(N2CCCC[C@H]2CCCO)s1 | true | CCCCC1CCCCC1C1CCC(CCC)C1 | c1nnc(N2CCCCC2)s1 | 271.386 | 71.9268 | 1.8159 | 6 | 1 |
CC[C@@H]1CN[C@H](C(=O)N[C@H]2CC[C@@H](SC)C2)C1 | 1,905,881,593 | FFUIBTPRESGNQN-YFKTTZPYSA-N | 256.415 | 1.775 | 0 | 10 | CDAE | null | CC[C@@H]1CN[C@H](C(=O)N[C@H]2CC[C@@H](SC)C2)C1 | true | CCC1CCC(CC(C)C2CCC(CC)C2)C1 | O=C(NC1CCCC1)C1CCCN1 | 256.415 | 73.2734 | 1.7748 | 3 | 2 |
C[C@H](Oc1cccnc1)C(=O)NC[C@@H]1CCN(CCF)C1 | 1,377,458,138 | HUAZNDWFQIZGNT-STQMWFEESA-N | 295.358 | 1.257 | 0 | 10 | CDAE | null | C[C@H](Oc1cccnc1)C(=O)NC[C@@H]1CCN(CCF)C1 | true | CCCC1CCC(CCC(C)C(C)CC2CCCCC2)C1 | O=C(COc1cccnc1)NCC1CCNC1 | 295.358 | 77.8587 | 1.2565 | 4 | 1 |
COc1cc(N[C@H](C)[C@@H]2CCC[C@@H]2N)nc(C)n1 | 2,048,898,565 | CKLSQMAZFQSFPI-MIMYLULJSA-N | 250.346 | 1.721 | 0 | 10 | CDAE | null | COc1cc(N[C@H](C)[C@@H]2CCC[C@@H]2N)nc(C)n1 | true | CCC1CC(C)CC(CC(C)C2CCCC2C)C1 | c1cc(NCC2CCCC2)ncn1 | 250.346 | 71.7221 | 1.72142 | 5 | 2 |
FC(F)(F)c1ccnc(N[C@H]2C[C@H](n3cncn3)C2)n1 | 2,159,861,987 | QHWJHQKNLMWALZ-ZKCHVHJHSA-N | 284.245 | 1.903 | 0 | 10 | CDAE | null | FC(F)(F)c1ccnc(N[C@H]2C[C@H](n3cncn3)C2)n1 | true | CC(C)(C)C1CCCC(CC2CC(C3CCCC3)C2)C1 | c1cnc(NC2CC(n3cncn3)C2)nc1 | 284.245 | 62.7377 | 1.9025 | 6 | 1 |
COCCN1CCO[C@]2(CCN(C(=O)CCC(C)C)C2)C1 | 1,381,842,264 | POAKRMNUEUGASQ-MRXNPFEDSA-N | 298.427 | 1.372 | 0 | 10 | CDAE | null | COCCN1CCO[C@]2(CCN(C(=O)CCC(C)C)C2)C1 | true | CCCCC1CCCC2(CCC(C(C)CCC(C)C)C2)C1 | C1COC2(CCNC2)CN1 | 298.427 | 82.268 | 1.3723 | 4 | 0 |
N=c1nc(Br)n(-c2ncccc2C2CC2)[nH]1 | 2,211,741,751 | HCUNNRGGEVPZLH-UHFFFAOYSA-N | 280.129 | 1.715 | 0 | 10 | CDAE | null | N=c1nc(Br)n(-c2ncccc2C2CC2)[nH]1 | true | CC1CC(C)C(C2CCCCC2C2CC2)C1 | N=c1ncn(-c2ncccc2C2CC2)[nH]1 | 280.129 | 61.2394 | 1.71477 | 4 | 2 |
CCc1nn(C)c(CNCC(=O)N[C@@H](C)CC)c1Cl | 2,232,133,469 | JTKHCIHRZJKVSE-VIFPVBQESA-N | 286.807 | 1.64 | 0 | 10 | CDAE | null | CCc1nn(C)c(CNCC(=O)N[C@@H](C)CC)c1Cl | true | CCC(C)CC(C)CCCC1C(C)CC(CC)C1C | c1cn[nH]c1 | 286.807 | 77.1984 | 1.6402 | 4 | 2 |
O=C(NC[C@@H]1CCCC[C@@H]1CO)N1CC(F)(F)C1 | 2,254,206,644 | WUXSCTQNZDGNBR-VHSXEESVSA-N | 262.3 | 1.446 | 0 | 10 | CDAE | null | O=C(NC[C@@H]1CCCC[C@@H]1CO)N1CC(F)(F)C1 | true | CCC1CCCCC1CCC(C)C1CC(C)(C)C1 | O=C(NCC1CCCCC1)N1CCC1 | 262.3 | 62.4525 | 1.4456 | 2 | 2 |
NCC[C@H]1CCC[C@H](C(=O)NC[C@@H]2CCCCO2)C1 | 55,162,139 | XMLSIBMVIKBZOG-RDBSUJKOSA-N | 268.401 | 1.827 | 0 | 10 | CDAE | null | NCC[C@H]1CCC[C@H](C(=O)NC[C@@H]2CCCCO2)C1 | true | CCCC1CCCC(C(C)CCC2CCCCC2)C1 | O=C(NCC1CCCCO1)C1CCCCC1 | 268.401 | 75.7201 | 1.8269 | 3 | 2 |
CSC1CC(OCC(=O)O)(c2ncncc2C)C1 | 2,261,952,589 | FLOIPOBEXGRZIV-UHFFFAOYSA-N | 268.338 | 1.607 | 0 | 10 | CDAE | null | CSC1CC(OCC(=O)O)(c2ncncc2C)C1 | true | CCC1CC(CCC(C)C)(C2CCCCC2C)C1 | c1cc(C2CCC2)ncn1 | 268.338 | 68.5718 | 1.60692 | 5 | 1 |
CCNC[C@@H]1C[C@@H]1CN1CC[C@@](C)(OC)[C@](C)(OC)C1 | 2,199,584,237 | YWNIEUDYQPTAJO-ZJIFWQFVSA-N | 284.444 | 1.748 | 0 | 10 | CDAE | null | CCNC[C@@H]1C[C@@H]1CN1CC[C@@](C)(OC)[C@](C)(OC)C1 | true | CCCCC1CC1CC1CCC(C)(CC)C(C)(CC)C1 | C1CCN(CC2CC2)CC1 | 284.444 | 82.0257 | 1.7479 | 4 | 1 |
C[C@@H](O)[C@@H](N)C(=O)NC1C[C@@H]2CCCCC[C@H]2C1 | 2,054,774,513 | XGNOETSDDXEXOO-MPPDQPJWSA-N | 254.374 | 1.17 | 0 | 10 | CDAE | null | C[C@@H](O)[C@@H](N)C(=O)NC1C[C@@H]2CCCCC[C@H]2C1 | true | CC(C)C(C)C(C)CC1CC2CCCCCC2C1 | C1CCC2CCCC2CC1 | 254.374 | 70.8859 | 1.1696 | 3 | 3 |
C[C@H](N)[C@@H]1CCCN1C(=O)c1ccc2cccnc2n1 | 2,149,389,090 | OOGLDHMFEVXXTD-GWCFXTLKSA-N | 270.336 | 1.582 | 0 | 10 | CDAE | null | C[C@H](N)[C@@H]1CCCN1C(=O)c1ccc2cccnc2n1 | true | CC(C)C1CCCC1C(C)C1CCC2CCCCC2C1 | O=C(c1ccc2cccnc2n1)N1CCCC1 | 270.336 | 77.2459 | 1.5816 | 4 | 1 |
CCc1nnsc1CNC[C@](C)(CC)C(=O)O | 2,303,440,970 | TXWUGSMAQCFHDJ-NSHDSACASA-N | 257.359 | 1.691 | 0 | 10 | CDAE | null | CCc1nnsc1CNC[C@](C)(CC)C(=O)O | true | CCC1CCCC1CCCC(C)(CC)C(C)C | c1csnn1 | 257.359 | 67.0275 | 1.691 | 5 | 2 |
O=C1NCCC[C@@]12CCCN(C[C@@]1(F)CCOC1)C2 | 2,229,927,049 | NEWJYHVQKYMRBC-KBPBESRZSA-N | 270.348 | 1.107 | 0 | 10 | CDAE | null | O=C1NCCC[C@@]12CCCN(C[C@@]1(F)CCOC1)C2 | true | CC1CCCCC12CCCC(CC1(C)CCCC1)C2 | O=C1NCCCC12CCCN(CC1CCOC1)C2 | 270.348 | 69.6257 | 1.1072 | 3 | 1 |
COc1ccc(C(=O)c2cnc3n2CCOC3)cn1 | 694,949,198 | SJFONDCVHQXPKR-UHFFFAOYSA-N | 259.265 | 1.048 | 0 | 10 | CDAE | null | COc1ccc(C(=O)c2cnc3n2CCOC3)cn1 | true | CCC1CCC(C(C)C2CCC3CCCCC32)CC1 | O=C(c1cccnc1)c1cnc2n1CCOC2 | 259.265 | 66.1045 | 1.0479 | 6 | 0 |
CN[C@@H]1[C@H](CN2CCC(F)(F)[C@@H](C)C2)COC1(C)C | 2,141,305,559 | LVSZIBSLZTUWKC-QJPTWQEYSA-N | 276.371 | 1.977 | 0 | 10 | CDAE | null | CN[C@@H]1[C@H](CN2CCC(F)(F)[C@@H](C)C2)COC1(C)C | true | CCC1C(CC2CCC(C)(C)C(C)C2)CCC1(C)C | C1CCN(CC2CCOC2)CC1 | 276.371 | 71.5367 | 1.9765 | 3 | 1 |
Nc1ccc(O[C@@H]2[C@@H]3C[C@@H]4[C@@H]2NC[C@@H]4C3)c2nsnc12 | 2,198,892,574 | LTKHIRBZNUTGKE-BUFYHXIGSA-N | 288.376 | 1.649 | 0 | 10 | CDAE | null | Nc1ccc(O[C@@H]2[C@H]3C[C@H]4CN[C@H]2[C@H]4C3)c2nsnc12 | false | CC1CCC(CC2C3CC4CCC2C4C3)C2CCCC12 | c1cc(OC2C3CC4CNC2C4C3)c2nsnc2c1 | 288.376 | 77.7381 | 1.6487 | 6 | 2 |
O=C(O)C1CCC(CN=c2[nH]ccn3ccnc23)CC1 | 2,232,774,189 | NZHVGVQXYXBLAC-UHFFFAOYSA-N | 274.324 | 1.454 | 0 | 10 | CDAE | null | O=C(O)C1CCC(CN=c2[nH]ccn3ccnc23)CC1 | true | CC(C)C1CCC(CCC2CCCC3CCCC32)CC1 | c1cn2cc[nH]c(=NCC3CCCCC3)c2n1 | 274.324 | 73.0565 | 1.4541 | 4 | 2 |
COC[C@]1(CN2CCS[C@H](C)[C@H]2C)CCCN1 | 692,209,312 | ZKBKUCKARWJXFF-JHJVBQTASA-N | 258.431 | 1.581 | 0 | 10 | CDAE | null | COC[C@]1(CN2CCS[C@H](C)[C@H]2C)CCCN1 | true | CCCC1(CC2CCCC(C)C2C)CCCC1 | C1CNC(CN2CCSCC2)C1 | 258.431 | 74.7987 | 1.5808 | 4 | 1 |
C1CO[C@H]2C[C@@H](N[C@H]3CC[C@H]4CCN[C@H]3C4)[C@H]2C1 | 2,308,303,989 | IVGAWYPEHNLKCY-DEPYFDJDSA-N | 250.386 | 1.674 | 0 | 10 | CDAE | null | C1CO[C@H]2C[C@@H](N[C@H]3CC[C@H]4CCN[C@H]3C4)[C@H]2C1 | true | C1CC2CCC(CC3CC4CCCCC43)C(C1)C2 | C1COC2CC(NC3CCC4CCNC3C4)C2C1 | 250.386 | 71.5414 | 1.6741 | 3 | 2 |
NCCCO[C@H](CC[C@@H]1CCOC1)c1cncnc1 | 2,276,227,377 | DHELIJDZIHTMCJ-TZMCWYRMSA-N | 265.357 | 1.7 | 0 | 10 | CDAE | null | NCCCO[C@H](CC[C@@H]1CCOC1)c1cncnc1 | true | CCCCCC(CCC1CCCC1)C1CCCCC1 | c1ncc(CCCC2CCOC2)cn1 | 265.357 | 72.5564 | 1.6998 | 5 | 1 |
C[C@@H]1N[C@H](C)Cc2c1nnn2[C@H](C)C1CCOCC1 | 1,921,387,072 | AMBFZWLRHZHQLF-OUAUKWLOSA-N | 264.373 | 1.861 | 0 | 10 | CDAE | null | C[C@@H]1Cc2c(nnn2[C@H](C)C2CCOCC2)[C@H](C)N1 | false | CC1CC(C)C2CCC(C(C)C3CCCCC3)C2C1 | C1Cc2c(nnn2CC2CCOCC2)CN1 | 264.373 | 72.9927 | 1.8609 | 5 | 1 |
C[C@]12CC[C@H]1CN([C@]1(C(=O)O)C[C@H]3C[C@H]1C[C@H]3N)C2 | 2,347,555,103 | FUFKCZMDVFCKBJ-ZLSAFIHNSA-N | 264.369 | 1.299 | 0 | 10 | CDAE | null | C[C@]12CC[C@H]1CN([C@]1(C(=O)O)C[C@H]3C[C@H]1C[C@H]3N)C2 | true | CC1CC2CC1CC2(C(C)C)C1CC2CCC2(C)C1 | C1CC2CC1CC2N1CC2CCC2C1 | 264.369 | 71.5772 | 1.2989 | 3 | 2 |
CC1(C)CC[C@@H]1C[C@H](O)[C@H]1NCC12CCOCC2 | 2,327,929,079 | WUCSYNCRNAKPPT-FRRDWIJNSA-N | 253.386 | 1.942 | 0 | 10 | CDAE | null | CC1(C)CC[C@@H]1C[C@H](O)[C@H]1NCC12CCOCC2 | true | CC(CC1CCC1(C)C)C1CCC12CCCCC2 | C1CC(CCC2NCC23CCOCC3)C1 | 253.386 | 71.4055 | 1.9422 | 3 | 2 |
Cc1ccc(C[C@@H](N)C2COCCOC2)c(F)c1 | 2,255,410,775 | XWZBZMKTZLYESL-CQSZACIVSA-N | 253.317 | 1.667 | 0 | 10 | CDAE | null | Cc1ccc(C[C@@H](N)C2COCCOC2)c(F)c1 | true | CC1CCC(CC(C)C2CCCCCC2)C(C)C1 | c1ccc(CCC2COCCOC2)cc1 | 253.317 | 67.9444 | 1.66692 | 3 | 1 |
C[C@@H]1C[C@@H]1CNC(=O)N1CCC[C@H](CC(C)(C)C(N)=O)C1 | 454,280,516 | XLRAEYUOYFRXSH-JHJVBQTASA-N | 295.427 | 1.966 | 0 | 10 | CDAE | null | C[C@@H]1C[C@@H]1CNC(=O)N1CCC[C@H](CC(C)(C)C(N)=O)C1 | true | CC(CCC1CC1C)C1CCCC(CC(C)(C)C(C)C)C1 | O=C(NCC1CC1)N1CCCCC1 | 295.427 | 82.5591 | 1.9656 | 2 | 2 |
CC(C)c1nc(O[C@@H]2CCCOC23CNC3)ns1 | 2,044,926,193 | SBWXQGDMYMKVGX-SECBINFHSA-N | 269.37 | 1.561 | 0 | 10 | CDAE | null | CC(C)c1nc(O[C@@H]2CCCOC23CNC3)ns1 | true | CC(C)C1CCC(CC2CCCCC23CCC3)C1 | c1nc(OC2CCCOC23CNC3)ns1 | 269.37 | 69.2007 | 1.5613 | 6 | 1 |
CC(C)(C)[C@@H](CCN)CCC(=O)NCC[C@H](O)C(F)F | 716,765,658 | HRMRAIHYVRGFDL-MNOVXSKESA-N | 294.386 | 1.91 | 0 | 10 | CDAE | null | CC(C)(C)[C@@H](CCN)CCC(=O)NCC[C@H](O)C(F)F | true | CCCC(CCC(C)CCCC(C)C(C)C)C(C)(C)C | 294.386 | 75.4879 | 1.91 | 3 | 3 | |
CC1(C)CCN[C@@H](CN[C@@H]2C[C@]3(C)CCO[C@H]23)C1 | 2,308,408,214 | HTZSJRPWVKSAHD-BHPKHCPMSA-N | 252.402 | 1.922 | 0 | 10 | CDAE | null | CC1(C)CCN[C@@H](CN[C@@H]2C[C@]3(C)CCO[C@H]23)C1 | true | CC1(C)CCCC(CCC2CC3(C)CCCC23)C1 | C1CCC(CNC2CC3CCOC32)NC1 | 252.402 | 73.6774 | 1.9217 | 3 | 2 |
CC(C)N(CCCNC(=O)[C@H]1C[C@@H]1C)Cc1ccnn1C | 1,664,531,336 | XJAFGWFHJHARPT-ZFWWWQNUSA-N | 292.427 | 1.793 | 0 | 10 | CDAE | null | CC(C)N(CCCNC(=O)[C@H]1C[C@@H]1C)Cc1ccnn1C | true | CC(C)C(CCCCC(C)C1CC1C)CC1CCCC1C | O=C(NCCCNCc1ccn[nH]1)C1CC1 | 292.427 | 83.6517 | 1.7928 | 4 | 1 |
CCc1cnc([C@H](NC)[C@@]2(O)COCC[C@H]2CC)nc1 | 2,182,626,330 | KEBWSBMMBVNPRR-VNHYZAJKSA-N | 279.384 | 1.477 | 0 | 10 | CDAE | null | CCc1cnc([C@H](NC)[C@@]2(O)COCC[C@H]2CC)nc1 | true | CCC1CCC(C(CC)C2(C)CCCCC2CC)CC1 | c1cnc(CC2CCCOC2)nc1 | 279.384 | 77.3775 | 1.4771 | 5 | 2 |
Cc1oc(C(=O)O)cc1C(=O)NC12CCC(CC1)OC2 | 2,196,090,884 | OOWCEJXBWUVSSF-UHFFFAOYSA-N | 279.292 | 1.728 | 0 | 10 | CDAE | null | Cc1oc(C(=O)O)cc1C(=O)NC12CCC(CC1)OC2 | true | CC(C)C1CC(C)C(C(C)CC23CCC(CC2)CC3)C1 | O=C(NC12CCC(CC1)OC2)c1ccoc1 | 279.292 | 68.8095 | 1.72762 | 4 | 2 |
CP(C)(=O)C[C@H](N)C(=O)N[C@@H]1CCc2ccccc21 | 2,335,466,796 | RXEPAATUCFKPBE-QWHCGFSZSA-N | 280.308 | 1.74 | 0 | 10 | CDAE | null | CP(C)(=O)C[C@H](N)C(=O)N[C@@H]1CCc2ccccc21 | true | CC(CC1CCC2CCCCC21)C(C)CC(C)(C)C | c1ccc2c(c1)CCC2 | 280.308 | 77.9436 | 1.7401 | 3 | 2 |
Cc1cc(CNS(=O)(=O)c2ccnc(O)c2)cs1 | 1,970,083,950 | KOYGUCVPODBRTL-UHFFFAOYSA-N | 284.362 | 1.636 | 0 | 10 | CDAE | null | Cc1cc(CNS(=O)(=O)c2ccnc(O)c2)cs1 | true | CC1CCC(CCC(C)(C)C2CCCC(C)C2)C1 | O=S(=O)(NCc1ccsc1)c1ccncc1 | 284.362 | 68.9833 | 1.63562 | 5 | 2 |
Cn1nc(Cl)c(N[C@@H]2CCC[C@H](CCN)C2)n1 | 2,214,758,684 | HQQMUJLKNDJETG-RKDXNWHRSA-N | 257.769 | 1.788 | 0 | 10 | CDAE | null | Cn1nc(Cl)c(N[C@@H]2CCC[C@H](CCN)C2)n1 | true | CCCC1CCCC(CC2CC(C)CC2C)C1 | c1n[nH]nc1NC1CCCCC1 | 257.769 | 69.0531 | 1.788 | 5 | 2 |
O=C(O)[C@]1(O[C@@H]2CCC[C@H]3C[C@H]32)CCC2(CC2)NC1 | 2,227,527,804 | USAIBJNDJVZMGJ-YFCNSXCBSA-N | 265.353 | 1.931 | 0 | 10 | CDAE | null | O=C(O)[C@]1(O[C@@H]2CCC[C@H]3C[C@H]32)CCC2(CC2)NC1 | true | CC(C)C1(CC2CCCC3CC32)CCC2(CC2)CC1 | C1CC2CC2C(OC2CCC3(CC3)NC2)C1 | 265.353 | 69.8895 | 1.931 | 3 | 2 |
CN(C(=O)[C@H](N)CCF)[C@H]1CCN(C(C)(C)C)C1 | 2,057,433,495 | GYJCZXAIPPRLAK-WDEREUQCSA-N | 259.369 | 1.005 | 0 | 10 | CDAE | null | CN(C(=O)[C@H](N)CCF)[C@H]1CCN(C(C)(C)C)C1 | true | CCCC(C)C(C)C(C)C1CCC(C(C)(C)C)C1 | C1CCNC1 | 259.369 | 71.0684 | 1.0045 | 3 | 1 |
O=C(O)[C@]1(NC2CCC(O)CC2)C[C@H]2C[C@H]1[C@@H]1C[C@@H]21 | 2,349,480,499 | PCKKPCRYOZNCSS-DXAJIWCZSA-N | 265.353 | 1.379 | 0 | 10 | CDAE | null | O=C(O)[C@]1(NC2CCC(O)CC2)C[C@H]2C[C@H]1[C@@H]1C[C@@H]21 | true | CC1CCC(CC2(C(C)C)CC3CC2C2CC32)CC1 | C1CCC(NC2CC3CC2C2CC32)CC1 | 265.353 | 69.5763 | 1.3788 | 3 | 3 |
C[C@H]1COCCCN1C(=O)C[C@H]1N[C@H]2CC[C@H]1C2 | 2,056,895,635 | WGIFDHCZZSBUDF-ZDEQEGDKSA-N | 252.358 | 1.154 | 0 | 10 | CDAE | null | C[C@H]1COCCCN1C(=O)C[C@H]1N[C@H]2CC[C@H]1C2 | true | CC1CCCCCC1C(C)CC1CC2CCC1C2 | O=C(CC1NC2CCC1C2)N1CCCOCC1 | 252.358 | 69.2807 | 1.1544 | 3 | 1 |
CCC[C@@](O)(COC)C(=O)c1ccn2nncc2c1 | 2,129,609,352 | GSHIVBMYRXFPTA-CYBMUJFWSA-N | 263.297 | 1.09 | 0 | 10 | CDAE | null | CCC[C@@](O)(COC)C(=O)c1ccn2nncc2c1 | true | CCCC(C)(CCC)C(C)C1CCC2CCCC2C1 | c1ccn2nncc2c1 | 263.297 | 69.0513 | 1.0896 | 6 | 1 |
O=S(=O)(NC1CCC(O)CC1)c1ccc2c(c1)NCC2 | 71,100,326 | VPWVBVMSVPPDNS-UHFFFAOYSA-N | 296.392 | 1.236 | 0 | 10 | CDAE | null | O=S(=O)(NC1CCC(O)CC1)c1ccc2c(c1)NCC2 | true | CC1CCC(CC(C)(C)C2CCC3CCCC3C2)CC1 | O=S(=O)(NC1CCCCC1)c1ccc2c(c1)NCC2 | 296.392 | 77.22 | 1.2364 | 4 | 3 |
CC(C)OCCCO[C@H]1CCC[C@H]1N1CCNCC1 | 1,917,404,757 | UGBDQOLGLGTHQW-CABCVRRESA-N | 270.417 | 1.644 | 0 | 10 | CDAE | null | CC(C)OCCCO[C@H]1CCC[C@H]1N1CCNCC1 | true | CC(C)CCCCCC1CCCC1C1CCCCC1 | C1CCC(N2CCNCC2)C1 | 270.417 | 77.5267 | 1.6444 | 4 | 1 |
COC(=O)[C@@H]1CCN(S(=O)(=O)c2ccccc2C)C1 | 93,249,188 | SSJDWVSHXVMECD-LLVKDONJSA-N | 283.349 | 1.179 | 0 | 10 | CDAE | null | COC(=O)[C@@H]1CCN(S(=O)(=O)c2ccccc2C)C1 | true | CCC(C)C1CCC(C(C)(C)C2CCCCC2C)C1 | O=S(=O)(c1ccccc1)N1CCCC1 | 283.349 | 70.0608 | 1.17862 | 4 | 0 |
COC1CC(CN)(NC(=O)C[C@H]2CC[C@@H]3C[C@H]23)C1 | 2,311,357,383 | KIAYTOBIGMBYMT-URAZPXEYSA-N | 252.358 | 1.045 | 0 | 10 | CDAE | null | COC1CC(CN)(NC(=O)C[C@H]2CC[C@@H]3C[C@H]23)C1 | true | CCC1CC(CC)(CC(C)CC2CCC3CC23)C1 | O=C(CC1CCC2CC12)NC1CCC1 | 252.358 | 68.8971 | 1.0451 | 3 | 2 |
C[C@H](CC(C)(C)O)Nc1nc2nonc2nc1Cl | 2,260,906,228 | AODFFXMUUUAJQF-RXMQYKEDSA-N | 271.708 | 1.628 | 0 | 10 | CDAE | null | C[C@H](CC(C)(C)O)Nc1nc2nonc2nc1Cl | true | CC(CC1CC2CCCC2CC1C)CC(C)(C)C | c1cnc2nonc2n1 | 271.708 | 66.4035 | 1.6276 | 7 | 2 |
CCCN=c1cc(CN2C[C@]3(CO)C[C@@]3(C)C2)cc[nH]1 | 2,165,459,135 | OUKPJOVVFCDTNX-HOTGVXAUSA-N | 275.396 | 1.53 | 0 | 10 | CDAE | null | CCCN=c1cc(CN2C[C@]3(C)C[C@@]3(CO)C2)cc[nH]1 | false | CCCCC1CCCC(CC2CC3(C)CC3(CC)C2)C1 | N=c1cc(CN2CC3CC3C2)cc[nH]1 | 275.396 | 79.0335 | 1.5297 | 3 | 2 |
C[C@@](OCCc1cccs1)(C(=O)O)[C@H]1CCNC1 | 1,918,303,382 | UAUCTJYQTNNCQC-GWCFXTLKSA-N | 269.366 | 1.76 | 0 | 10 | CDAE | null | C[C@@](OCCc1cccs1)(C(=O)O)[C@H]1CCNC1 | true | CC(C)C(C)(CCCC1CCCC1)C1CCCC1 | c1csc(CCOCC2CCNC2)c1 | 269.366 | 70.9925 | 1.76 | 4 | 2 |
CCN[C@@H]1CCN(C(=O)[C@@H]2C[C@H]3C[C@H]3CO2)C1(C)C | 2,119,861,126 | VEQDZSVKNFKXPA-MROQNXINSA-N | 266.385 | 1.4 | 0 | 10 | CDAE | null | CCN[C@@H]1CCN(C(=O)[C@@H]2C[C@H]3C[C@H]3CO2)C1(C)C | true | CCCC1CCC(C(C)C2CCC3CC3C2)C1(C)C | O=C(C1CC2CC2CO1)N1CCCC1 | 266.385 | 73.8277 | 1.4004 | 3 | 1 |
Cc1oc(CNC(=O)[C@@H]2C[C@@H]2CF)cc1C(=O)O | 2,071,410,550 | DKDWWBZDDPFCDO-GMSGAONNSA-N | 255.245 | 1.508 | 0 | 10 | CDAE | null | Cc1oc(CNC(=O)[C@@H]2C[C@@H]2CF)cc1C(=O)O | true | CCC1CC1C(C)CCC1CC(C)C(C(C)C)C1 | O=C(NCc1ccco1)C1CC1 | 255.245 | 59.823 | 1.50802 | 3 | 2 |
CC(C)(C)[C@@H]1C[C@H](N[C@H]2CO[C@@]3(CCNC3)C2)CO1 | 2,137,089,113 | GYXKJRHEOBEPLS-XFMPKHEZSA-N | 268.401 | 1.301 | 0 | 10 | CDAE | null | CC(C)(C)[C@@H]1C[C@H](N[C@H]2CO[C@@]3(CCNC3)C2)CO1 | true | CC(C)(C)C1CCC(CC2CCC3(CCCC3)C2)C1 | C1CC2(CN1)CC(NC1CCOC1)CO2 | 268.401 | 75.3104 | 1.3006 | 4 | 2 |
COC[C@]1(C)C[C@H](N)CN1c1nnc(C(F)(F)F)s1 | 2,338,833,474 | MQJDNXNUDJNVIU-RCOVLWMOSA-N | 296.318 | 1.499 | 0 | 10 | CDAE | null | COC[C@]1(C)C[C@H](N)CN1c1nnc(C(F)(F)F)s1 | true | CCCC1(C)CC(C)CC1C1CCC(C(C)(C)C)C1 | c1nnc(N2CCCC2)s1 | 296.318 | 65.1304 | 1.4994 | 6 | 1 |
CCNCc1coc(COC[C@@H]2C[C@@]23CCOC3)n1 | 1,897,210,164 | YZOUQYORXVHGOU-SMDDNHRTSA-N | 266.341 | 1.727 | 0 | 10 | CDAE | null | CCNCc1coc(COC[C@@H]2C[C@@]23CCOC3)n1 | true | CCCCC1CCC(CCCC2CC23CCCC3)C1 | c1coc(COCC2CC23CCOC3)n1 | 266.341 | 69.5157 | 1.7273 | 5 | 1 |
CN1CC[C@@H]2[C@H](CCN2C[C@H]2CCC[C@@H](CN)C2)C1 | 2,114,503,381 | LJSCTRXJVSLJEC-QKPAOTATSA-N | 265.445 | 1.778 | 0 | 10 | CDAE | null | CN1CC[C@@H]2[C@H](CCN2C[C@H]2CCC[C@@H](CN)C2)C1 | true | CCC1CCCC(CC2CCC3CC(C)CCC32)C1 | C1CCC(CN2CCC3CNCCC32)CC1 | 265.445 | 80.0844 | 1.7775 | 3 | 1 |
CCN([C@@H]1CCN(C)C1)[C@@H]1CCO[C@@]2(CCOC2)C1 | 1,883,835,331 | PZYOOCDUFYYIET-KFWWJZLASA-N | 268.401 | 1.351 | 0 | 10 | CDAE | null | CCN([C@@H]1CCN(C)C1)[C@@H]1CCO[C@@]2(CCOC2)C1 | true | CCC(C1CCC(C)C1)C1CCCC2(CCCC2)C1 | C1CC(NC2CCOC3(CCOC3)C2)CN1 | 268.401 | 75.423 | 1.3505 | 4 | 0 |
CO[C@H]1C[C@@H]2C[C@H]1CN2C(=O)[C@H](N)C1=CCC=CC1 | 2,340,738,926 | HAICCDZXOGDJTK-XDQVBPFNSA-N | 262.353 | 1.226 | 0 | 10 | CDAE | null | CO[C@H]1C[C@@H]2C[C@H]1CN2C(=O)[C@H](N)C1=CCC=CC1 | true | CCC1CC2CC1CC2C(C)C(C)C1CCCCC1 | O=C(CC1=CCC=CC1)N1CC2CCC1C2 | 262.353 | 73.4544 | 1.2259 | 3 | 1 |
NCCC1(C(=O)O)CCN(C[C@H]2CC23CC3)CC1 | 2,317,453,695 | YUTOFTATZHXDLG-LLVKDONJSA-N | 252.358 | 1.302 | 0 | 10 | CDAE | null | NCCC1(C(=O)O)CCN(C[C@H]2CC23CC3)CC1 | true | CCCC1(C(C)C)CCC(CC2CC23CC3)CC1 | C1CCN(CC2CC23CC3)CC1 | 252.358 | 69.1882 | 1.3021 | 3 | 2 |
O=C(C[C@@H]1N[C@H]2CC[C@H]1C2)NCC(F)(F)C1CC1 | 2,056,893,318 | MEAKJAJFKUWJMW-LSJOCFKGSA-N | 258.312 | 1.679 | 0 | 10 | CDAE | null | O=C(C[C@@H]1N[C@H]2CC[C@H]1C2)NCC(F)(F)C1CC1 | true | CC(CCC(C)(C)C1CC1)CC1CC2CCC1C2 | O=C(CC1NC2CCC1C2)NCCC1CC1 | 258.312 | 63.3504 | 1.6785 | 2 | 2 |
CC(C)Cn1ncnc1CO[C@@]1(CN)C[C@H]2CC[C@H]1C2 | 2,176,264,553 | OTWWMBSENHNXRV-KCQAQPDRSA-N | 278.4 | 1.968 | 0 | 10 | CDAE | null | CC(C)Cn1ncnc1CO[C@@]1(CN)C[C@H]2CC[C@H]1C2 | true | CCC1(CCC2CCCC2CC(C)C)CC2CCC1C2 | c1n[nH]c(COC2CC3CCC2C3)n1 | 278.4 | 76.8824 | 1.9682 | 5 | 1 |
CC/C(C)=C\C(=O)NC1CN(CCOC(C)C)C1 | 1,481,557,313 | LPOKQJAWNRSTND-WQLSENKSSA-N | 254.374 | 1.568 | 0 | 10 | CDAE | null | CC/C(C)=C\C(=O)NC1CN(CCOC(C)C)C1 | true | CCC(C)CC(C)CC1CC(CCCC(C)C)C1 | C1CNC1 | 254.374 | 73.5067 | 1.5681 | 3 | 1 |
O=S1(=O)C[C@H]2[C@@H](C1)[C@@H]2N1CCCNC2(CCCCC2)C1 | 2,174,674,346 | ZYODISDIBATLJA-WDNDVIMCSA-N | 298.452 | 1.028 | 0 | 10 | CDAE | null | O=S1(=O)C[C@@H]2[C@H](C1)[C@H]2N1CCCNC2(CCCCC2)C1 | false | CC1(C)CC2C(C1)C2C1CCCCC2(CCCCC2)C1 | O=S1(=O)CC2C(C1)C2N1CCCNC2(CCCCC2)C1 | 298.452 | 79.4305 | 1.0276 | 4 | 1 |
C[C@H]1[C@H](C(=O)N2C[C@H](C)CC[C@@H]2C2OCCO2)C1(F)F | 1,947,977,893 | HPCYVROVTCPEHA-LMLFDSFASA-N | 289.322 | 1.888 | 0 | 10 | CDAE | null | C[C@@H]1CC[C@H](C2OCCO2)N(C(=O)[C@H]2[C@H](C)C2(F)F)C1 | false | CC1CCC(C2CCCC2)C(C(C)C2C(C)C2(C)C)C1 | O=C(C1CC1)N1CCCCC1C1OCCO1 | 289.322 | 67.192 | 1.8876 | 3 | 0 |
CCn1ncnc1CN(C)C[C@H]1C[C@@H](OC)C12CCC2 | 2,190,318,398 | GGISCWJGVUXEOI-CHWSQXEVSA-N | 278.4 | 1.935 | 0 | 10 | CDAE | null | CCn1ncnc1CN(C)C[C@H]1C[C@@H](OC)C12CCC2 | true | CCC1CCCC1CC(C)CC1CC(CC)C12CCC2 | c1n[nH]c(CNCC2CCC23CCC3)n1 | 278.4 | 77.218 | 1.935 | 5 | 0 |
CC(C)CN1CCC(CO)(NC(=O)[C@H]2CCCCO2)CC1 | 1,503,932,906 | UTHRZXSDKDNFAC-CQSZACIVSA-N | 298.427 | 1.155 | 0 | 10 | CDAE | null | CC(C)CN1CCC(CO)(NC(=O)[C@H]2CCCCO2)CC1 | true | CCC1(CC(C)C2CCCCC2)CCC(CC(C)C)CC1 | O=C(NC1CCNCC1)C1CCCCO1 | 298.427 | 82.0625 | 1.1546 | 4 | 2 |
Cc1nn(C)cc1N1CCN[C@@H](C)C[C@@H]1C(F)(F)F | 2,121,768,922 | SJLGIMIUPSGJQW-GZMMTYOYSA-N | 276.306 | 1.848 | 0 | 10 | CDAE | null | Cc1nn(C)cc1N1CCN[C@@H](C)C[C@@H]1C(F)(F)F | true | CC1CC(C)C(C2CCCC(C)CC2C(C)(C)C)C1 | c1n[nH]cc1N1CCCNCC1 | 276.306 | 67.2157 | 1.84762 | 4 | 1 |
C[C@H]1CNC[C@@H]1CC(=O)N(C)Cc1cnn2c1CCC2 | 2,167,814,455 | QYBNPIBVCNZZFG-RYUDHWBXSA-N | 276.384 | 1.033 | 0 | 10 | CDAE | null | C[C@H]1CNC[C@@H]1CC(=O)N(C)Cc1cnn2c1CCC2 | true | CC(CC1CCCC1C)C(C)CC1CCC2CCCC21 | O=C(CC1CCNC1)NCc1cnn2c1CCC2 | 276.384 | 77.1627 | 1.0333 | 4 | 1 |
C[C@@H]1C[C@H]1CN1CCC(C(=O)N2CCCC2)CC1 | 335,819,870 | DIOZPLPGEFRUBP-OCCSQVGLSA-N | 250.386 | 1.977 | 0 | 10 | CDAE | null | C[C@@H]1C[C@H]1CN1CCC(C(=O)N2CCCC2)CC1 | true | CC1CC1CC1CCC(C(C)C2CCCC2)CC1 | O=C(C1CCN(CC2CC2)CC1)N1CCCC1 | 250.386 | 72.249 | 1.9768 | 2 | 0 |
NC[C@]1(Cc2cc(Cl)sc2Cl)COC[C@H]1O | 1,990,736,833 | RQUSOMOZIAIOOO-GMSGAONNSA-N | 282.192 | 1.934 | 0 | 10 | CDAE | null | NC[C@]1(Cc2cc(Cl)sc2Cl)COC[C@H]1O | true | CCC1(CC2CC(C)CC2C)CCCC1C | c1cc(CC2CCOC2)cs1 | 282.192 | 66.3562 | 1.9336 | 4 | 2 |
Cc1nnc(NC(=O)C[C@@H](N)C(C)(C)C)nc1C | 163,040,798 | PUPQXEVHKHUCSP-SECBINFHSA-N | 251.334 | 1.19 | 0 | 10 | CDAE | null | Cc1nnc(NC(=O)C[C@@H](N)C(C)(C)C)nc1C | true | CC(CC1CCC(C)C(C)C1)CC(C)C(C)(C)C | c1cnncn1 | 251.334 | 69.9781 | 1.19044 | 5 | 2 |
C[C@@H](CNCCCF)CNC(=O)c1ccc(Cl)[nH]1 | 1,482,140,707 | VMFVNHDAYKUTTG-VIFPVBQESA-N | 275.755 | 1.983 | 0 | 10 | CDAE | null | C[C@@H](CNCCCF)CNC(=O)c1ccc(Cl)[nH]1 | true | CCCCCCC(C)CCC(C)C1CCC(C)C1 | c1cc[nH]c1 | 275.755 | 70.7616 | 1.9832 | 2 | 3 |
CCN1CCC[C@@H](Nc2cn(C)nc2OC)CC1 | 2,259,105,424 | LFYPKZLBGOBZGH-LLVKDONJSA-N | 252.362 | 1.715 | 0 | 10 | CDAE | null | CCN1CCC[C@@H](Nc2cn(C)nc2OC)CC1 | true | CCC1CCCC(CC2CC(C)CC2CC)CC1 | c1n[nH]cc1NC1CCCNCC1 | 252.362 | 73.1357 | 1.715 | 5 | 1 |
CCOc1ccc([C@H](N)[C@]2(O)C[C@H]3OCCC[C@@H]32)cn1 | 2,204,695,200 | CLWONRMHHKMRND-NEBZKDRISA-N | 278.352 | 1.41 | 0 | 10 | CDAE | null | CCOc1ccc([C@H](N)[C@]2(O)C[C@H]3OCCC[C@@H]32)cn1 | true | CCCC1CCC(C(C)C2(C)CC3CCCCC32)CC1 | c1cncc(CC2CC3OCCCC23)c1 | 278.352 | 74.3652 | 1.4101 | 5 | 2 |
CC(C)C[C@@H]1COC[C@]1(NC1CCSCC1)C(=O)O | 2,348,096,289 | IARLLLAGCOVVIS-BXUZGUMPSA-N | 287.425 | 1.988 | 0 | 10 | CDAE | null | CC(C)C[C@@H]1COC[C@]1(NC1CCSCC1)C(=O)O | true | CC(C)CC1CCCC1(CC1CCCCC1)C(C)C | C1CC(NC2CCSCC2)CO1 | 287.425 | 77.6135 | 1.9875 | 4 | 2 |
CC[C@@](C)(NC(=O)NCCc1ccsc1)C(=O)O | 70,245,930 | HCCJMSXMMJCGCZ-GFCCVEGCSA-N | 270.354 | 1.843 | 0 | 10 | CDAE | null | CC[C@@](C)(NC(=O)NCCc1ccsc1)C(=O)O | true | CCC(C)(CC(C)CCCC1CCCC1)C(C)C | c1ccsc1 | 270.354 | 70.8892 | 1.8431 | 3 | 3 |
CCc1cccc([C@H](NC)[C@]2(O)CCOC[C@H]2F)c1 | 2,130,267,808 | LZNWMCRXDIXPBX-ILXRZTDVSA-N | 267.344 | 1.999 | 0 | 10 | CDAE | null | CCc1cccc([C@H](NC)[C@]2(O)CCOC[C@H]2F)c1 | true | CCC1CCCC(C(CC)C2(C)CCCCC2C)C1 | c1ccc(CC2CCOCC2)cc1 | 267.344 | 72.9025 | 1.999 | 3 | 2 |
Cc1cc(C)c(/C=C\C(=O)N2CCNC(=O)CC2)cc1C | 743,927,584 | XXRVAORXPIOZJU-PLNGDYQASA-N | 286.375 | 1.974 | 0 | 10 | CDAE | null | Cc1cc(C)c(/C=C\C(=O)N2CCNC(=O)CC2)cc1C | true | CC1CCCC(C(C)CCC2CC(C)C(C)CC2C)CC1 | O=C1CCN(C(=O)C=Cc2ccccc2)CCN1 | 286.375 | 83.8937 | 1.97356 | 2 | 1 |
CC1(C)C(=O)NCCN1[C@@H]1CN[C@@H]2CCCC[C@@H]2C1 | 2,264,966,582 | CIPOMTVIXQBGEK-FRRDWIJNSA-N | 265.401 | 1.118 | 0 | 10 | CDAE | null | CC1(C)C(=O)NCCN1[C@@H]1CN[C@@H]2CCCC[C@@H]2C1 | true | CC1CCCC(C2CCC3CCCCC3C2)C1(C)C | O=C1CN(C2CNC3CCCCC3C2)CCN1 | 265.401 | 75.9484 | 1.1175 | 3 | 2 |
CCc1cnn(CC)c1[C@]1(O)C[C@H](C)CN[C@@H]1C | 2,220,372,225 | NOHIHDFBBSYDRH-WDMOLILDSA-N | 251.374 | 1.671 | 0 | 10 | CDAE | null | CCc1cnn(CC)c1[C@]1(O)C[C@H](C)CN[C@@H]1C | true | CCC1CCC(CC)C1C1(C)CC(C)CCC1C | c1cc(C2CCCNC2)[nH]n1 | 251.374 | 72.4215 | 1.6709 | 4 | 2 |
CC[C@H](F)CN[C@H]1C[C@H](NC(=O)c2cc(COC)on2)C1 | 1,480,162,032 | ZJBIMZOLIBXDIH-DCAQKATOSA-N | 299.346 | 1.42 | 0 | 10 | CDAE | null | CC[C@H](F)CN[C@H]1C[C@H](NC(=O)c2cc(COC)on2)C1 | true | CCCC1CCC(C(C)CC2CC(CCC(C)CC)C2)C1 | O=C(NC1CCC1)c1ccon1 | 299.346 | 74.6819 | 1.4195 | 5 | 2 |
C[C@]1(C(=O)O)C=CCN1C[C@@H]1CCC2(CC2)CN1 | 2,221,465,181 | IFSKNJZGMMHLTN-WCQYABFASA-N | 250.342 | 1.234 | 0 | 10 | CDAE | null | C[C@]1(C(=O)O)C=CCN1C[C@@H]1CCC2(CC2)CN1 | true | CC(C)C1(C)CCCC1CC1CCC2(CC1)CC2 | C1=CCN(CC2CCC3(CC3)CN2)C1 | 250.342 | 69.4455 | 1.2337 | 3 | 2 |
CC(C)(O)[C@@H](O)C(=O)NCc1ccc(C2CCC2)cc1 | 907,728,061 | PWNOFFTZDFJREV-AWEZNQCLSA-N | 277.364 | 1.702 | 0 | 10 | CDAE | null | CC(C)(O)[C@@H](O)C(=O)NCc1ccc(C2CCC2)cc1 | true | CC(CCC1CCC(C2CCC2)CC1)C(C)C(C)(C)C | c1ccc(C2CCC2)cc1 | 277.364 | 77.1853 | 1.7021 | 3 | 3 |
OCCn1cc(CN2CCC(C3CCCC3)CC2)nn1 | 2,208,329,432 | PBRQPGHZIPDPIH-UHFFFAOYSA-N | 278.4 | 1.673 | 0 | 10 | CDAE | null | OCCn1cc(CN2CCC(C3CCCC3)CC2)nn1 | true | CCCC1CCC(CC2CCC(C3CCCC3)CC2)C1 | c1[nH]nnc1CN1CCC(C2CCCC2)CC1 | 278.4 | 77.0668 | 1.6726 | 5 | 1 |
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