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]1C[C@H](NC(=O)NCc2ccncn2)CCS1 | 922,825,279 | NQUCOAHQWUJWLG-NXEZZACHSA-N | 266.37 | 1.56 | 0 | 10 | CDAE | null | C[C@@H]1C[C@H](NC(=O)NCc2ccncn2)CCS1 | true | CC1CCCC(CC(C)CCC2CCCCC2)C1 | O=C(NCc1ccncn1)NC1CCSCC1 | 266.37 | 72.3454 | 1.5599 | 4 | 2 |
CN[C@]1(C(=O)N(Cc2ccccc2)C2CCC2)CCOC1 | 1,932,029,237 | QBPICPNJOFDUMU-QGZVFWFLSA-N | 288.391 | 1.946 | 0 | 10 | CDAE | null | CN[C@]1(C(=O)N(Cc2ccccc2)C2CCC2)CCOC1 | true | CCC1(C(C)C(CC2CCCCC2)C2CCC2)CCCC1 | O=C(C1CCOC1)N(Cc1ccccc1)C1CCC1 | 288.391 | 81.8577 | 1.9462 | 3 | 1 |
Cc1ccc(NC(=O)[C@@H](C)N2CCNC(=O)CC2)cc1C | 68,334,244 | HHFPRLZNTCDYPV-CYBMUJFWSA-N | 289.379 | 1.452 | 0 | 10 | CDAE | null | Cc1ccc(NC(=O)[C@@H](C)N2CCNC(=O)CC2)cc1C | true | CC1CCCC(C(C)C(C)CC2CCC(C)C(C)C2)CC1 | O=C1CCN(CC(=O)Nc2ccccc2)CCN1 | 289.379 | 83.2074 | 1.45234 | 3 | 2 |
Cc1cnccc1CNC(=O)NCC(O)(C1CC1)C1CC1 | 664,716,741 | JDODCPLMFBNSLN-UHFFFAOYSA-N | 289.379 | 1.74 | 0 | 10 | CDAE | null | Cc1cnccc1CNC(=O)NCC(O)(C1CC1)C1CC1 | true | CC(CCC1CCCCC1C)CCC(C)(C1CC1)C1CC1 | O=C(NCc1ccncc1)NCC(C1CC1)C1CC1 | 289.379 | 79.6102 | 1.74032 | 3 | 3 |
CN(C[C@](N)(CO)C1CC1)[C@@H]1CC[C@H]2COCC[C@@H]2C1 | 2,159,569,486 | PCQOHCLAGYWSOM-CLWVCHIJSA-N | 282.428 | 1.223 | 0 | 10 | CDAE | null | CN(C[C@](N)(CO)C1CC1)[C@@H]1CC[C@H]2COCC[C@@H]2C1 | true | CCC(C)(CC(C)C1CCC2CCCCC2C1)C1CC1 | C(CC1CC1)NC1CCC2COCCC2C1 | 282.428 | 79.4132 | 1.2232 | 4 | 2 |
CN(C[C@@H](F)[C@H]1CCOC1)C(=O)CC12CCC(CC1)N2 | 2,238,324,451 | RMZMSIOCUHSAQG-OYNVLQORSA-N | 284.375 | 1.494 | 0 | 10 | CDAE | null | CN(C[C@@H](F)[C@H]1CCOC1)C(=O)CC12CCC(CC1)N2 | true | CC(CC(C)C1CCCC1)C(C)CC12CCC(CC1)C2 | O=C(CC12CCC(CC1)N2)NCCC1CCOC1 | 284.375 | 74.1987 | 1.4941 | 3 | 1 |
CC[C@@H]1CNCC[C@@H]1N(C)C[C@H]1CCc2nncn2C1 | 2,159,981,953 | MQQAPKXFTLAJID-MCIONIFRSA-N | 277.416 | 1.16 | 0 | 10 | CDAE | null | CC[C@@H]1CNCC[C@@H]1N(C)C[C@H]1CCc2nncn2C1 | true | CCC1CCCCC1C(C)CC1CCC2CCCC2C1 | c1nnc2n1CC(CNC1CCNCC1)CC2 | 277.416 | 79.5187 | 1.1604 | 5 | 1 |
COc1ncccc1CNc1[nH]c(=N)c(F)cc1F | 2,117,085,787 | JIBPOCSEHOKSSY-UHFFFAOYSA-N | 266.251 | 1.788 | 0 | 10 | CDAE | null | COc1ncccc1CNc1[nH]c(=N)c(F)cc1F | true | CCC1CCCCC1CCC1CC(C)C(C)CC1C | N=c1cccc(NCc2cccnc2)[nH]1 | 266.251 | 64.6791 | 1.78807 | 4 | 3 |
CN(C)[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)[C@]1(C)C=CCCN1 | 2,239,329,847 | PZQDMHDSYOUQHO-NHIYQJMISA-N | 277.412 | 1.378 | 0 | 10 | CDAE | null | CN(C)[C@H]1C[C@H]2CC[C@@H](C1)N2C(=O)[C@]1(C)C=CCCN1 | false | CC(C)C1CC2CCC(C1)C2C(C)C1(C)CCCCC1 | O=C(C1C=CCCN1)N1C2CCCC1CC2 | 277.412 | 80.5297 | 1.3782 | 3 | 1 |
CC(C)(C)OC(=O)N[C@@](C)(C(F)F)[C@@H](O)CCN | 1,953,071,935 | WUODKAMPHRQPJV-WRWORJQWSA-N | 268.304 | 1.245 | 0 | 10 | CDAE | null | CC(C)(C)OC(=O)N[C@@](C)(C(F)F)[C@@H](O)CCN | true | CCCC(C)C(C)(CC(C)CC(C)(C)C)C(C)C | 268.304 | 63.4569 | 1.2446 | 4 | 3 | |
COCC[C@H](N)C(=O)Nc1c(OC)cccc1OC | 2,227,537,131 | ZMRAVNMGWBMPPK-VIFPVBQESA-N | 268.313 | 1.006 | 0 | 10 | CDAE | null | COCC[C@H](N)C(=O)Nc1c(OC)cccc1OC | true | CCCCC(C)C(C)CC1C(CC)CCCC1CC | c1ccccc1 | 268.313 | 72.6441 | 1.0061 | 5 | 2 |
CC1(C)[C@@H]2NCC[C@H]2[C@H]1OC[C@]12CO[C@](CF)(C1)C2 | 2,138,017,411 | QZQLRNXAZODGIU-FWZIUSJTSA-N | 269.36 | 1.908 | 0 | 10 | CDAE | null | CC1(C)[C@@H]2NCC[C@H]2[C@H]1OC[C@]12CO[C@](CF)(C1)C2 | true | CCC12CCC(CCC3C4CCCC4C3(C)C)(C1)C2 | C1CC2C(CC2OCC23COC(C2)C3)N1 | 269.36 | 69.7437 | 1.9082 | 3 | 1 |
Cc1nnc(CN(C)[C@H](CN)[C@H]2C[C@@H]2C(C)(C)C)n1C | 2,200,589,808 | WJHXXIDKUURTAH-RWMBFGLXSA-N | 279.432 | 1.565 | 0 | 10 | CDAE | null | Cc1nnc(CN(C)[C@H](CN)[C@H]2C[C@@H]2C(C)(C)C)n1C | true | CCC(C(C)CC1CCC(C)C1C)C1CC1C(C)(C)C | c1nnc(CNCC2CC2)[nH]1 | 279.432 | 81.1014 | 1.56482 | 5 | 1 |
CN(CCNCc1nc(CC2CC2)no1)C(=O)C1(C)CC1 | 1,713,594,393 | SPQLTDDMCYGGHG-UHFFFAOYSA-N | 292.383 | 1.37 | 0 | 10 | CDAE | null | CN(CCNCc1nc(CC2CC2)no1)C(=O)C1(C)CC1 | true | CC(CCCCC1CCC(CC2CC2)C1)C(C)C1(C)CC1 | O=C(NCCNCc1nc(CC2CC2)no1)C1CC1 | 292.383 | 77.4107 | 1.3702 | 5 | 1 |
CC(C)(CO[C@]1(C(=O)O)CN[C@H]2CCC[C@@H]21)C(F)F | 2,336,727,898 | IEAOEAWAUBCIQO-MWODSPESSA-N | 277.311 | 1.89 | 0 | 10 | CDAE | null | CC(C)(CO[C@]1(C(=O)O)CN[C@H]2CCC[C@@H]21)C(F)F | true | CC(C)C(C)(C)CCC1(C(C)C)CCC2CCCC21 | C1CC2CCNC2C1 | 277.311 | 65.2355 | 1.8896 | 3 | 2 |
COCc1ncc([C@H](NN)[C@@H]2CCC[C@H]2F)n1C | 2,316,663,424 | BXIYLDNJTPOFBH-KBVBSXBZSA-N | 256.325 | 1.209 | 0 | 10 | CDAE | null | COCc1ncc([C@H](NN)[C@@H]2CCC[C@H]2F)n1C | true | CCCC1CCC(C(CC)C2CCCC2C)C1C | c1ncc(CC2CCCC2)[nH]1 | 256.325 | 66.2221 | 1.2091 | 5 | 2 |
CCCOc1cnc([C@H](NC)c2nnccc2C)nc1 | 2,192,719,744 | AZHDTMYRZLDEJF-CYBMUJFWSA-N | 273.34 | 1.673 | 0 | 10 | CDAE | null | CCCOc1cnc([C@H](NC)c2nnccc2C)nc1 | true | CCCCC1CCC(C(CC)C2CCCCC2C)CC1 | c1cnc(Cc2cccnn2)nc1 | 273.34 | 75.4897 | 1.67262 | 6 | 1 |
Cc1coc(S[C@]2(C(=O)O)C[C@@H]3CNC[C@@H]3C2)n1 | 2,326,862,383 | WSCLTPIOQYCKHO-BZBKMWRSSA-N | 268.338 | 1.528 | 0 | 10 | CDAE | null | Cc1coc(S[C@@]2(C(=O)O)C[C@H]3CNC[C@H]3C2)n1 | false | CC1CCC(CC2(C(C)C)CC3CCCC3C2)C1 | c1coc(SC2CC3CNCC3C2)n1 | 268.338 | 66.5475 | 1.52792 | 5 | 2 |
c1cnn2c(CN[C@@H]3CNC34CCCCC4)cnc2c1 | 2,192,258,485 | LPLIIOYRXKAMEZ-CYBMUJFWSA-N | 271.368 | 1.494 | 0 | 10 | CDAE | null | c1cnn2c(CN[C@@H]3CNC34CCCCC4)cnc2c1 | true | C1CCC2(CC1)CCC2CCC1CCC2CCCCC21 | c1cnn2c(CNC3CNC34CCCCC4)cnc2c1 | 271.368 | 77.4334 | 1.4936 | 5 | 2 |
COc1cc(OC)c2c(c1)OC1(CCNCC1)C[C@@H]2O | 36,141,344 | OWUSGGCGCRTOAH-NSHDSACASA-N | 279.336 | 1.642 | 0 | 10 | CDAE | null | COc1cc(OC)c2c(c1)OC1(CCNCC1)C[C@@H]2O | true | CCC1CC(CC)C2C(C)CC3(CCCCC3)CC2C1 | c1ccc2c(c1)CCC1(CCNCC1)O2 | 279.336 | 74.5855 | 1.6419 | 5 | 2 |
O[C@H](c1ccnc2nccn12)[C@@H]1C[C@H]2O[C@H]1[C@H]1C[C@H]12 | 2,115,422,260 | GGFAKSKHRUWSGY-YBKHTPMHSA-N | 257.293 | 1.186 | 0 | 10 | CDAE | null | O[C@H](c1ccnc2nccn12)[C@@H]1C[C@H]2O[C@H]1[C@H]1C[C@H]12 | true | CC(C1CCCC2CCCC21)C1CC2CC1C1CC21 | c1cc(CC2CC3OC2C2CC32)n2ccnc2n1 | 257.293 | 66.3118 | 1.1861 | 5 | 1 |
C[C@H](CC(=O)N1C[C@@H](c2ccncc2)CC1=O)n1ccnc1 | 1,849,486,479 | QHXFHEPAUOMFII-OCCSQVGLSA-N | 298.346 | 1.772 | 0 | 10 | CDAE | null | C[C@H](CC(=O)N1C[C@@H](c2ccncc2)CC1=O)n1ccnc1 | true | CC(CC(C)C1CC(C2CCCCC2)CC1C)C1CCCC1 | O=C(CCn1ccnc1)N1CC(c2ccncc2)CC1=O | 298.346 | 79.87 | 1.7719 | 5 | 0 |
CCc1nc(NN)cc(NC[C@H](O)C(CC)CC)n1 | 230,668,934 | URIWSUPUTXKDBF-JTQLQIEISA-N | 267.377 | 1.534 | 0 | 10 | CDAE | null | CCc1nc(NN)cc(NC[C@H](O)C(CC)CC)n1 | true | CCC1CC(CC)CC(CCC(C)C(CC)CC)C1 | c1cncnc1 | 267.377 | 77.7886 | 1.5336 | 6 | 4 |
CN[C@@H]1[C@@H](CN2CC[C@@H]2CO)CCCCCC1(F)F | 2,096,447,025 | JHXQZPILUIGZOZ-JHJVBQTASA-N | 276.371 | 1.857 | 0 | 10 | CDAE | null | CN[C@@H]1[C@@H](CN2CC[C@@H]2CO)CCCCCC1(F)F | true | CCC1CCC1CC1CCCCCC(C)(C)C1CC | C1CCCC(CN2CCC2)CCC1 | 276.371 | 71.4335 | 1.8566 | 3 | 2 |
COC[C@H]1CCN1S(=O)(=O)c1sc(C)cc1C | 335,858,445 | YLFREAJULNQVHT-SNVBAGLBSA-N | 275.395 | 1.774 | 0 | 10 | CDAE | null | COC[C@H]1CCN1S(=O)(=O)c1sc(C)cc1C | true | CCCC1CCC1C(C)(C)C1CC(C)CC1C | O=S(=O)(c1cccs1)N1CCC1 | 275.395 | 67.9658 | 1.77434 | 4 | 0 |
COC[C@@]1(CNCc2cnc(C)n2C)CCCO1 | 1,965,979,186 | XLXXHBNJOMNEMK-ZDUSSCGKSA-N | 253.346 | 1.014 | 0 | 10 | CDAE | null | COC[C@@]1(CNCc2cnc(C)n2C)CCCO1 | true | CCCC1(CCCC2CCC(C)C2C)CCCC1 | c1ncc(CNCC2CCCO2)[nH]1 | 253.346 | 69.4447 | 1.01372 | 5 | 1 |
C[C@@H](N(C)C(=O)N[C@H](CC(=O)O)C1CC1)C(C)(C)O | 382,801,704 | KSQVSGZTFXHYOU-PSASIEDQSA-N | 272.345 | 1.041 | 0 | 10 | CDAE | null | C[C@@H](N(C)C(=O)N[C@H](CC(=O)O)C1CC1)C(C)(C)O | true | CC(C)CC(CC(C)C(C)C(C)C(C)(C)C)C1CC1 | C1CC1 | 272.345 | 70.8193 | 1.0405 | 3 | 3 |
COC1(OC)CN(C(=O)[C@H]2CCOc3ccccc32)C1 | 2,195,223,855 | KCHXZIVMGKYTKB-LBPRGKRZSA-N | 277.32 | 1.384 | 0 | 10 | CDAE | null | COC1(OC)CN(C(=O)[C@H]2CCOc3ccccc32)C1 | true | CCC1(CC)CC(C(C)C2CCCC3CCCCC32)C1 | O=C(C1CCOc2ccccc21)N1CCC1 | 277.32 | 72.624 | 1.384 | 4 | 0 |
CN(CCc1ccccc1)[C@@H](CN)[C@H]1[C@@H]2CCOC[C@@H]21 | 2,355,977,008 | UJOOMGGRQWOGGM-QZWWFDLISA-N | 274.408 | 1.771 | 0 | 10 | CDAE | null | CN(CCc1ccccc1)[C@@H](CN)[C@H]1[C@@H]2CCOC[C@@H]21 | true | CCC(C(C)CCC1CCCCC1)C1C2CCCCC21 | c1ccc(CCNCC2C3CCOCC32)cc1 | 274.408 | 81.5244 | 1.7707 | 3 | 1 |
COCC1(COC)C[C@H](O)[C@@H]([C@H](CC(C)C)C(=O)O)C1 | 2,190,795,682 | LKQXRLSWCGXMBY-XQQFMLRXSA-N | 288.384 | 1.783 | 0 | 10 | CDAE | null | COCC1(COC)C[C@H]([C@H](CC(C)C)C(=O)O)[C@@H](O)C1 | false | CCCC1(CCC)CC(C)C(C(CC(C)C)C(C)C)C1 | C1CCCC1 | 288.384 | 75.4966 | 1.7834 | 4 | 2 |
C[C@@H]1OCCO[C@H]1[C@@H](N)c1ccc2c(c1)CCOC2 | 2,087,399,316 | OIPNQIPZYWRDBA-NZVBXONLSA-N | 263.337 | 1.563 | 0 | 10 | CDAE | null | C[C@@H]1OCCO[C@H]1[C@@H](N)c1ccc2c(c1)CCOC2 | true | CC1CCCCC1C(C)C1CCC2CCCCC2C1 | c1cc2c(cc1CC1COCCO1)CCOC2 | 263.337 | 71.8844 | 1.563 | 4 | 1 |
Cn1ncc([C@@H](O)COCC(F)F)c1C(F)(F)F | 2,032,621,106 | OULWIHCTODGGLD-LURJTMIESA-N | 274.189 | 1.754 | 0 | 10 | CDAE | null | Cn1ncc([C@@H](O)COCC(F)F)c1C(F)(F)F | true | CC(C)CCCC(C)C1CCC(C)C1C(C)(C)C | c1cn[nH]c1 | 274.189 | 49.9928 | 1.754 | 4 | 1 |
C[C@H]1CCCN(c2nc(C(F)(F)F)nn2C)[C@@H]1C(=O)O | 2,233,269,311 | UDRDNXWKDNZASY-BQBZGAKWSA-N | 292.261 | 1.523 | 0 | 10 | CDAE | null | C[C@H]1CCCN(c2nc(C(F)(F)F)nn2C)[C@@H]1C(=O)O | true | CC(C)C1C(C)CCCC1C1CC(C(C)(C)C)CC1C | c1n[nH]c(N2CCCCC2)n1 | 292.261 | 63.1728 | 1.5234 | 5 | 1 |
CCC(=CCNC[C@H](C)[C@@H]1CCCC(=O)N1)C(=O)O | 2,342,581,262 | GTCRZPMAFZEWNZ-JQWIXIFHSA-N | 268.357 | 1.302 | 0 | 10 | CDAE | null | CCC(=CCNC[C@H](C)[C@@H]1CCCC(=O)N1)C(=O)O | true | CCC(CCCCC(C)C1CCCC(C)C1)C(C)C | O=C1CCCCN1 | 268.357 | 73.8252 | 1.3018 | 3 | 3 |
C[C@H]1CCN(S(=O)(=O)C2CCCCC2)CCN1 | 382,795,731 | VIMHKSBEIQHIRR-NSHDSACASA-N | 260.403 | 1.333 | 0 | 10 | CDAE | null | C[C@H]1CCN(S(=O)(=O)C2CCCCC2)CCN1 | true | CC1CCCC(C(C)(C)C2CCCCC2)CC1 | O=S(=O)(C1CCCCC1)N1CCCNCC1 | 260.403 | 69.4475 | 1.3327 | 3 | 1 |
NC[C@]12CN(c3cc(F)c(F)cc3N)C[C@@H]1CCO2 | 1,876,673,260 | AYEZTMZKFHNMRY-SDBXPKJASA-N | 269.295 | 1.101 | 0 | 10 | CDAE | null | NC[C@]12CN(c3cc(F)c(F)cc3N)C[C@@H]1CCO2 | true | CCC12CCCC1CC(C1CC(C)C(C)CC1C)C2 | c1ccc(N2CC3CCOC3C2)cc1 | 269.295 | 68.8278 | 1.101 | 4 | 2 |
COC(OC)[C@](C)(CN)N(C)C[C@H]1C(F)(F)C12CC2 | 2,109,595,579 | YNYRSCLDIWJBIA-KOLCDFICSA-N | 278.343 | 1.3 | 0 | 10 | CDAE | null | COC(OC)[C@](C)(CN)N(C)C[C@H]1C(F)(F)C12CC2 | true | CCC(CC)C(C)(CC)C(C)CC1C(C)(C)C12CC2 | C1CC12CC2 | 278.343 | 67.9994 | 1.2998 | 4 | 1 |
C[S@@](=O)CCCNCc1cnc(C2CCC2)[nH]1 | 2,020,702,114 | MJNOCUHZRQTGCE-QGZVFWFLSA-N | 255.387 | 1.535 | 0 | 10 | CDAE | null | C[S@@](=O)CCCNCc1cnc(C2CCC2)[nH]1 | true | CC(C)CCCCCC1CCC(C2CCC2)C1 | c1c[nH]c(C2CCC2)n1 | 255.387 | 70.4368 | 1.5354 | 3 | 2 |
CCN[C@H](c1ccc(C)cn1)[C@H](O)[C@H]1CCO[C@@H]1C | 2,133,128,781 | LFIOIJMXGJDNGD-AYRXBEOTSA-N | 264.369 | 1.827 | 0 | 10 | CDAE | null | CCN[C@H](c1ccc(C)cn1)[C@H](O)[C@H]1CCO[C@@H]1C | true | CCCC(C1CCC(C)CC1)C(C)C1CCCC1C | c1ccc(CCC2CCOC2)nc1 | 264.369 | 74.9195 | 1.82652 | 4 | 2 |
COC(=O)C[C@H]1CSC(N(C)Cc2csnc2C)=N1 | 2,093,895,882 | AHANDVNGAXTMNT-JTQLQIEISA-N | 299.421 | 1.918 | 0 | 10 | CDAE | null | COC(=O)C[C@H]1CSC(N(C)Cc2csnc2C)=N1 | true | CCC(C)CC1CCC(C(C)CC2CCCC2C)C1 | c1nscc1CNC1=NCCS1 | 299.421 | 78.632 | 1.91782 | 7 | 0 |
O=C(C[C@@H]1CCC(F)(F)C1)NC[C@@H]1CCN1CCCO | 1,446,052,760 | MFFRJXUFLHKUIJ-RYUDHWBXSA-N | 290.354 | 1.385 | 0 | 10 | CDAE | null | O=C(C[C@@H]1CCC(F)(F)C1)NC[C@@H]1CCN1CCCO | true | CCCCC1CCC1CCC(C)CC1CCC(C)(C)C1 | O=C(CC1CCCC1)NCC1CCN1 | 290.354 | 71.5955 | 1.3848 | 3 | 2 |
CNC(=O)NCCCNCc1cc(C(C)C)no1 | 1,973,865,067 | DEEHWRNWHCTCGQ-UHFFFAOYSA-N | 254.334 | 1.207 | 0 | 10 | CDAE | null | CNC(=O)NCCCNCc1cc(C(C)C)no1 | true | CCC(C)CCCCCCC1CCC(C(C)C)C1 | c1cnoc1 | 254.334 | 69.3741 | 1.2067 | 4 | 3 |
COC(=O)C[C@H](C)[S@@](=O)CCc1ccc2c(c1)CCO2 | 90,101,376 | OLQTYRFQWCOBIG-PRWKNARSSA-N | 296.388 | 1.864 | 0 | 10 | CDAE | null | COC(=O)C[C@H](C)[S@@](=O)CCc1ccc2c(c1)CCO2 | true | CCC(C)CC(C)C(C)CCC1CCC2CCCC2C1 | c1ccc2c(c1)CCO2 | 296.388 | 78.4494 | 1.8643 | 4 | 0 |
COC[C@H]1CN(c2cnncc2Br)CCO1 | 1,978,865,648 | PYFWOAQYKZYWLX-MRVPVSSYSA-N | 288.145 | 1.091 | 0 | 10 | CDAE | null | COC[C@H]1CN(c2cnncc2Br)CCO1 | true | CCCC1CCCC(C2CCCCC2C)C1 | c1cc(N2CCOCC2)cnn1 | 288.145 | 63.561 | 1.0907 | 5 | 0 |
C[C@@H]1CC[C@@H](NC(=O)N2C[C@@H]3CC[C@]3(C(=O)O)C2)[C@@H]1C | 2,354,037,629 | TZIRYHZXARYGAL-OVKLUEDNSA-N | 280.368 | 1.927 | 0 | 10 | CDAE | null | C[C@@H]1[C@H](C)CC[C@H]1NC(=O)N1C[C@@H]2CC[C@]2(C(=O)O)C1 | false | CC(CC1CCC(C)C1C)C1CC2CCC2(C(C)C)C1 | O=C(NC1CCCC1)N1CC2CCC2C1 | 280.368 | 74.2475 | 1.9272 | 2 | 2 |
CCCN1CCC(OCCN)(c2ccn(C)n2)CC1 | 2,277,158,783 | ZVVSMVRHMHVTAO-UHFFFAOYSA-N | 266.389 | 1.097 | 0 | 10 | CDAE | null | CCCN1CCC(OCCN)(c2ccn(C)n2)CC1 | true | CCCCC1(C2CCC(C)C2)CCC(CCC)CC1 | c1cc(C2CCNCC2)n[nH]1 | 266.389 | 75.8574 | 1.0965 | 5 | 1 |
COc1cc2c(=O)ncn(CCSC)c2cc1F | 184,907,347 | OWPVZBGDGLQCQQ-UHFFFAOYSA-N | 268.313 | 1.907 | 0 | 10 | CDAE | null | COc1cc2c(=O)ncn(CCSC)c2cc1F | true | CCCCC1CCC(C)C2CC(CC)C(C)CC12 | O=c1nc[nH]c2ccccc12 | 268.313 | 70.895 | 1.9072 | 5 | 0 |
O=C(Nc1ccc(CO)cc1)c1cn(C2CCC2)nn1 | 898,591,773 | TZJTVFMDCJAIEQ-UHFFFAOYSA-N | 272.308 | 1.748 | 0 | 10 | CDAE | null | O=C(Nc1ccc(CO)cc1)c1cn(C2CCC2)nn1 | true | CCC1CCC(CC(C)C2CCC(C3CCC3)C2)CC1 | O=C(Nc1ccccc1)c1cn(C2CCC2)nn1 | 272.308 | 73.228 | 1.7477 | 5 | 2 |
COC[C@@H]1CC[C@H](Cn2nnc(CN)c2C2CC2)C1 | 2,125,461,107 | QLCJWSPREBRQFX-WDEREUQCSA-N | 264.373 | 1.677 | 0 | 10 | CDAE | null | COC[C@@H]1CC[C@H](Cn2nnc(CN)c2C2CC2)C1 | true | CCCC1CCC(CC2CCC(CC)C2C2CC2)C1 | c1nnn(CC2CCCC2)c1C1CC1 | 264.373 | 72.5954 | 1.6769 | 5 | 1 |
CS(=O)(=O)CCC[C@@H](NN)c1cccc(Cl)c1F | 228,970,759 | HBOPQIXYQZOSRL-SNVBAGLBSA-N | 294.779 | 1.808 | 0 | 10 | CDAE | null | CS(=O)(=O)CCC[C@@H](NN)c1cccc(Cl)c1F | true | CCC(CCCC(C)(C)C)C1CCCC(C)C1C | c1ccccc1 | 294.779 | 70.4189 | 1.8083 | 4 | 2 |
O=C(NCC[C@@H]1CCOC1)[C@]12CCCC[C@@H]1CNC2 | 715,470,323 | WIJABBHOECUOTN-NFAWXSAZSA-N | 266.385 | 1.309 | 0 | 10 | CDAE | null | O=C(NCC[C@@H]1CCOC1)[C@]12CCCC[C@@H]1CNC2 | true | CC(CCCC1CCCC1)C12CCCCC1CCC2 | O=C(NCCC1CCOC1)C12CCCCC1CNC2 | 266.385 | 73.8134 | 1.309 | 3 | 2 |
Cc1ncc(S(=O)(=O)N[C@H]2CC[C@H](C)C[C@@H]2C)[nH]1 | 70,422,900 | UCDQTAPMSOFTIE-QXEWZRGKSA-N | 271.386 | 1.821 | 0 | 10 | CDAE | null | Cc1ncc(S(=O)(=O)N[C@H]2CC[C@H](C)C[C@@H]2C)[nH]1 | true | CC1CCC(CC(C)(C)C2CCC(C)C2)C(C)C1 | O=S(=O)(NC1CCCCC1)c1cnc[nH]1 | 271.386 | 69.6132 | 1.82112 | 3 | 2 |
CC(C)(C)OC(=O)N1CC(ONCC2CCC2)C1 | 1,880,218,784 | DAIOLRRFLAOAAU-UHFFFAOYSA-N | 256.346 | 1.927 | 0 | 10 | CDAE | null | CC(C)(C)OC(=O)N1CC(ONCC2CCC2)C1 | true | CC(CC(C)(C)C)C1CC(CCCC2CCC2)C1 | C1CC(CNOC2CNC2)C1 | 256.346 | 68.0237 | 1.927 | 4 | 1 |
COC[C@@H]1CC[C@H]1Nc1cc(-n2ccnc2)ncn1 | 2,142,416,839 | FMNCGRAYQWWJDV-WDEREUQCSA-N | 259.313 | 1.499 | 0 | 10 | CDAE | null | COC[C@@H]1CC[C@H]1Nc1cc(-n2ccnc2)ncn1 | true | CCCC1CCC1CC1CCCC(C2CCCC2)C1 | c1cn(-c2cc(NC3CCC3)ncn2)cn1 | 259.313 | 71.1647 | 1.4992 | 6 | 1 |
CCOCCC(=O)NC[C@@H](C)NC(=O)c1ccoc1C | 1,354,297,710 | FSPZDJLDSUCMHS-SNVBAGLBSA-N | 282.34 | 1.249 | 0 | 10 | CDAE | null | CCOCCC(=O)NC[C@@H](C)NC(=O)c1ccoc1C | true | CCCCCC(C)CCC(C)CC(C)C1CCCC1C | c1ccoc1 | 282.34 | 74.4929 | 1.24912 | 4 | 2 |
O=S1(=O)CC[C@H](CC[C@@]2(O)CCN[C@@H](C3CC3)C2)C1 | 1,879,683,473 | UZVVGZBXIOYUDM-IACUBPJLSA-N | 287.425 | 1.094 | 0 | 10 | CDAE | null | O=S1(=O)CC[C@H](CC[C@@]2(O)CCN[C@@H](C3CC3)C2)C1 | true | CC1(C)CCC(CCC2(C)CCCC(C3CC3)C2)C1 | O=S1(=O)CCC(CCC2CCNC(C3CC3)C2)C1 | 287.425 | 74.6933 | 1.0944 | 4 | 2 |
CC[C@@H](CC(=O)O)NC(=O)[C@]1(N)C[C@@H]2CCCC[C@@H]21 | 2,272,682,619 | CGOQLDDSXGVSNA-RMIALFOJSA-N | 268.357 | 1.264 | 0 | 10 | CDAE | null | CC[C@@H](CC(=O)O)NC(=O)[C@]1(N)C[C@@H]2CCCC[C@@H]21 | true | CCC(CC(C)C)CC(C)C1(C)CC2CCCCC21 | C1CCC2CCC2C1 | 268.357 | 71.4579 | 1.2635 | 3 | 3 |
CCN[C@H](CN1C[C@@]23CC[C@]2(COC3)C1)c1cscn1 | 2,155,804,380 | VUAKONAIEYRGLO-BPLDGKMQSA-N | 293.436 | 1.906 | 0 | 10 | CDAE | null | CCN[C@H](CN1C[C@@]23CC[C@]2(COC3)C1)c1cscn1 | true | CCCC(CC1CC23CCCC2(CC3)C1)C1CCCC1 | c1nc(CCN2CC34CCC3(COC4)C2)cs1 | 293.436 | 79.8907 | 1.9061 | 5 | 1 |
CN([C@H](CN)C(C)(C)C)S(=O)(=O)CC(C)(C)C | 689,710,642 | XIJMEOBLOIAHRP-SNVBAGLBSA-N | 264.435 | 1.668 | 0 | 10 | CDAE | null | CN([C@H](CN)C(C)(C)C)S(=O)(=O)CC(C)(C)C | true | CCC(C(C)C(C)(C)CC(C)(C)C)C(C)(C)C | 264.435 | 73.3022 | 1.6675 | 3 | 1 | |
CCC[C@@H]1COC[C@H]1N(C)C(=O)N(C)CCCC(=O)O | 688,223,945 | QEDDKHYBWNFOIB-VXGBXAGGSA-N | 286.372 | 1.65 | 0 | 10 | CDAE | null | CCC[C@@H]1COC[C@H]1N(C)C(=O)N(C)CCCC(=O)O | true | CCCC1CCCC1C(C)C(C)C(C)CCCC(C)C | C1CCOC1 | 286.372 | 75.6638 | 1.6499 | 3 | 1 |
CCC(C)(C)C[C@H](O)[C@H](N)Cc1cc[nH]c(=N)c1 | 2,031,575,616 | SURXZNWMRXESGV-NEPJUHHUSA-N | 251.374 | 1.551 | 0 | 10 | CDAE | null | CCC(C)(C)C[C@H](O)[C@H](N)Cc1cc[nH]c(=N)c1 | true | CCC(C)(C)CC(C)C(C)CC1CCCC(C)C1 | N=c1cccc[nH]1 | 251.374 | 73.0226 | 1.55117 | 3 | 4 |
CC/C=C\Cn1c(CC)nnc1N1CCO[C@@H](COC)C1 | 1,546,795,619 | RCTVUUGRWWDGBG-FMFIFOJESA-N | 294.399 | 1.658 | 0 | 10 | CDAE | null | CC/C=C\Cn1c(CC)nnc1N1CCO[C@@H](COC)C1 | true | CCCC1CCCC(C2CCC(CC)C2CCCCC)C1 | c1nnc(N2CCOCC2)[nH]1 | 294.399 | 82.66 | 1.6583 | 6 | 0 |
CN1CCC[C@@](C(=O)O)(N2CC(C(F)(F)F)C2)CC1 | 2,345,479,701 | FLPLBDXWIAQEQG-LLVKDONJSA-N | 280.29 | 1.42 | 0 | 10 | CDAE | null | CN1CCC[C@@](C(=O)O)(N2CC(C(F)(F)F)C2)CC1 | true | CC1CCCC(C(C)C)(C2CC(C(C)(C)C)C2)CC1 | C1CNCCC(N2CCC2)C1 | 280.29 | 62.8328 | 1.4196 | 3 | 1 |
CC(C)N1CCN(C(=O)[C@@H]2NC[C@H]3CC[C@H]32)C(C)(C)C1 | 2,175,028,529 | BHCJUAHVQFXBDF-MGPQQGTHSA-N | 279.428 | 1.316 | 0 | 10 | CDAE | null | CC(C)N1CCN(C(=O)[C@@H]2NC[C@H]3CC[C@H]32)C(C)(C)C1 | true | CC(C)C1CCC(C(C)C2CCC3CCC32)C(C)(C)C1 | O=C(C1NCC2CCC21)N1CCNCC1 | 279.428 | 80.5057 | 1.3156 | 3 | 1 |
C[C@@H]1C[C@H](C(=O)N[C@@]2(C(=O)O)CCC[C@@H]3C[C@@H]32)CO1 | 2,328,966,786 | AKUMRJBWPIEODV-WCCFOQQASA-N | 267.325 | 1.171 | 0 | 10 | CDAE | null | C[C@@H]1C[C@H](C(=O)N[C@@]2(C(=O)O)CCC[C@@H]3C[C@@H]32)CO1 | true | CC1CCC(C(C)CC2(C(C)C)CCCC3CC32)C1 | O=C(NC1CCCC2CC21)C1CCOC1 | 267.325 | 67.4785 | 1.171 | 3 | 2 |
CCn1ccnc1[C@H](NC)[C@H](O)[C@H]1CCCCO1 | 2,030,907,180 | UZJSMOWQHJFPPM-IJLUTSLNSA-N | 253.346 | 1.094 | 0 | 10 | CDAE | null | CCn1ccnc1[C@H](NC)[C@H](O)[C@H]1CCCCO1 | true | CCC1CCCC1C(CC)C(C)C1CCCCC1 | c1c[nH]c(CCC2CCCCO2)n1 | 253.346 | 69.2995 | 1.0935 | 5 | 2 |
COC[C@H]1CC[C@H](NC2=NC[C@@H](OC)CS2)CC1 | 2,263,478,165 | RJNOALDGUONRIY-IJLUTSLNSA-N | 272.414 | 1.899 | 0 | 10 | CDAE | null | COC[C@H]1CC[C@H](NC2=NC[C@@H](OC)CS2)CC1 | true | CCCC1CCC(CC2CCC(CC)CC2)CC1 | C1CCC(NC2=NCCCS2)CC1 | 272.414 | 76.3147 | 1.899 | 5 | 1 |
CC(C)[C@@]1(CO)C[C@@H]1CN1C[C@H]2CSC[C@@H]2C1 | 2,297,929,135 | XGCXFCWRYUENKY-FQUUOJAGSA-N | 255.427 | 1.936 | 0 | 10 | CDAE | null | CC(C)[C@@]1(CO)C[C@@H]1CN1C[C@H]2CSC[C@@H]2C1 | true | CCC1(C(C)C)CC1CC1CC2CCCC2C1 | C1CC1CN1CC2CSCC2C1 | 255.427 | 73.2088 | 1.9358 | 3 | 1 |
Cc1cnn(C)c1[C@H](C)n1cncc1[C@H]1CCCN1 | 2,094,119,463 | FABYQJMFIGRPDQ-NWDGAFQWSA-N | 259.357 | 1.959 | 0 | 10 | CDAE | null | Cc1cnn(C)c1[C@H](C)n1cncc1[C@H]1CCCN1 | true | CC1CCC(C)C1C(C)C1CCCC1C1CCCC1 | c1cc(Cn2cncc2C2CCCN2)[nH]n1 | 259.357 | 73.9627 | 1.95882 | 5 | 1 |
Cc1ccccc1S(=O)(=O)N1C[C@@H](CC(=O)O)C[C@H]1C | 2,285,419,706 | QIGNAZPKOAZXGS-VXGBXAGGSA-N | 297.376 | 1.869 | 0 | 10 | CDAE | null | Cc1ccccc1S(=O)(=O)N1C[C@@H](CC(=O)O)C[C@H]1C | true | CC(C)CC1CC(C)C(C(C)(C)C2CCCCC2C)C1 | O=S(=O)(c1ccccc1)N1CCCC1 | 297.376 | 74.8926 | 1.86882 | 3 | 1 |
CO[C@H]1CN[C@@H](CN(C)[C@@H]2CC[C@@]23CCCO3)C1 | 2,048,306,524 | GHWFRKFOCUTAOR-SYQHCUMBSA-N | 254.374 | 1.007 | 0 | 10 | CDAE | null | CO[C@H]1CN[C@@H](CN(C)[C@@H]2CC[C@@]23CCCO3)C1 | true | CCC1CCC(CC(C)C2CCC23CCCC3)C1 | C1CNC(CNC2CCC23CCCO3)C1 | 254.374 | 70.7737 | 1.0067 | 4 | 1 |
CC1(C)COC[C@H](C(=O)O)N1C(=O)C1CC(C(F)F)C1 | 2,241,132,390 | RCKOHZLYFSXJLW-AMDVSUOASA-N | 291.294 | 1.368 | 0 | 10 | CDAE | null | CC1(C)COC[C@H](C(=O)O)N1C(=O)C1CC(C(F)F)C1 | true | CC(C)C1CC(C(C)C2C(C(C)C)CCCC2(C)C)C1 | O=C(C1CCC1)N1CCOCC1 | 291.294 | 65.3858 | 1.3683 | 3 | 1 |
CCCN=c1cc(OC[C@@H]2OCC[C@H]2C)cn[nH]1 | 2,067,414,540 | RIYSOSGANUAOBH-PWSUYJOCSA-N | 251.33 | 1.524 | 0 | 10 | CDAE | null | CCCN=c1cc(OC[C@@H]2OCC[C@H]2C)cn[nH]1 | true | CCCCC1CCCC(CCC2CCCC2C)C1 | N=c1cc(OCC2CCCO2)cn[nH]1 | 251.33 | 68.3247 | 1.5242 | 4 | 1 |
Cc1cc(C(=O)NC[C@H]2COC(C)(C)CO2)nc(Cl)n1 | 2,176,643,693 | LSLRCTAHFAAMPI-VIFPVBQESA-N | 299.758 | 1.362 | 0 | 10 | CDAE | null | Cc1cc(C(=O)NC[C@H]2COC(C)(C)CO2)nc(Cl)n1 | true | CC1CC(C)CC(C(C)CCC2CCC(C)(C)CC2)C1 | O=C(NCC1COCCO1)c1ccncn1 | 299.758 | 73.8832 | 1.36222 | 5 | 1 |
CN(C[C@H]1C[C@@H]2CC[C@H]1O2)CC12CC(C(=O)O)(CO1)C2 | 2,355,016,544 | CAKIFDHUDJTLBN-MWENRILCSA-N | 281.352 | 1.12 | 0 | 10 | CDAE | null | CN(C[C@H]1C[C@@H]2CC[C@H]1O2)CC12CC(C(=O)O)(CO1)C2 | true | CC(CC1CC2CCC1C2)CC12CCC(C(C)C)(C1)C2 | C1OC2(CNCC3CC4CCC3O4)CC1C2 | 281.352 | 71.4848 | 1.1195 | 4 | 1 |
Cc1cc(C(=O)N[C@H](CO)CC(C)(F)F)ccc1O | 2,113,233,704 | QGMZLVUKYLTDDL-JTQLQIEISA-N | 273.279 | 1.837 | 0 | 10 | CDAE | null | Cc1cc(C(=O)N[C@H](CO)CC(C)(F)F)ccc1O | true | CCC(CC(C)C1CCC(C)C(C)C1)CC(C)(C)C | c1ccccc1 | 273.279 | 66.4218 | 1.83662 | 3 | 3 |
C[C@@H](NCC1CC1)[C@@H](C)NC(=O)c1cnns1 | 1,485,129,741 | YDYDMTOQEHHYLP-HTQZYQBOSA-N | 254.359 | 1.045 | 0 | 10 | CDAE | null | C[C@@H](NCC1CC1)[C@@H](C)NC(=O)c1cnns1 | true | CC(CCC1CC1)C(C)CC(C)C1CCCC1 | O=C(NCCNCC1CC1)c1cnns1 | 254.359 | 67.0259 | 1.0445 | 5 | 2 |
CN[C@@](CO)(CC1CCC1)CN1CCOC[C@@H](C)C1 | 2,340,834,468 | KYNUPALGABDEQN-ZFWWWQNUSA-N | 270.417 | 1.095 | 0 | 10 | CDAE | null | CN[C@@](CO)(CC1CCC1)CN1CCOC[C@@H](C)C1 | true | CCC(CC)(CC1CCC1)CC1CCCCC(C)C1 | C1CC(CCCN2CCCOCC2)C1 | 270.417 | 77.2575 | 1.0954 | 4 | 2 |
C[C@@H]1CC(N(C)C[C@@]2(CO)CCOC2)C[C@@H](C)O1 | 2,031,831,174 | CGXVMPXBNUZQLF-YRGRVCCFSA-N | 257.374 | 1.273 | 0 | 10 | CDAE | null | C[C@@H]1CC(N(C)C[C@@]2(CO)CCOC2)C[C@@H](C)O1 | true | CCC1(CC(C)C2CC(C)CC(C)C2)CCCC1 | C1CC(NCC2CCOC2)CCO1 | 257.374 | 70.6158 | 1.2732 | 4 | 1 |
Cn1cc(Br)nc1CC(F)(F)C(=O)O | 1,955,524,857 | MVICOGIMDLXEQI-UHFFFAOYSA-N | 269.045 | 1.445 | 0 | 10 | CDAE | null | Cn1cc(Br)nc1CC(F)(F)C(=O)O | true | CC1CC(C)C(CC(C)(C)C(C)C)C1 | c1c[nH]cn1 | 269.045 | 47.1948 | 1.445 | 3 | 1 |
Cn1cc(Cl)c(CN=c2cc(N)nc(C3CC3)[nH]2)n1 | 393,621,921 | JBLRKWHHPBEUSC-UHFFFAOYSA-N | 278.747 | 1.357 | 0 | 10 | CDAE | null | Cn1cc(Cl)c(CN=c2cc(N)nc(C3CC3)[nH]2)n1 | true | CC1CC(C)C(CCC2CC(C)CC(C3CC3)C2)C1 | c1cc(=NCc2cc[nH]n2)[nH]c(C2CC2)n1 | 278.747 | 72.4601 | 1.3571 | 5 | 2 |
CO[C@@H]1CN(C(=O)C(F)(F)[C@@H]2CCNC2)CC1(C)C | 1,973,074,421 | IJBNLZQXISBWMY-NXEZZACHSA-N | 276.327 | 1.115 | 0 | 10 | CDAE | null | CO[C@@H]1CN(C(=O)C(F)(F)[C@@H]2CCNC2)CC1(C)C | true | CCC1CC(C(C)C(C)(C)C2CCCC2)CC1(C)C | O=C(CC1CCNC1)N1CCCC1 | 276.327 | 67.0817 | 1.1146 | 3 | 1 |
Cc1cc(=NCC[C@H]2CCO[C@@H]2C)c(CO)c[nH]1 | 2,057,511,057 | AUBYWQQXOSUHIS-NEPJUHHUSA-N | 250.342 | 1.531 | 0 | 10 | CDAE | null | Cc1cc(=NCC[C@H]2CCO[C@@H]2C)c(CO)c[nH]1 | true | CCC1CCC(C)CC1CCCC1CCCC1C | c1cc(=NCCC2CCOC2)cc[nH]1 | 250.342 | 70.0205 | 1.53122 | 3 | 2 |
COCC(COC)N[C@](C)(C(=O)O)[C@@H]1CC12CCC2 | 2,351,259,875 | WAXNKUPPBVUTAD-AAEUAGOBSA-N | 271.357 | 1.271 | 0 | 10 | CDAE | null | COCC(COC)N[C@](C)(C(=O)O)[C@@H]1CC12CCC2 | true | CCCC(CCC)CC(C)(C(C)C)C1CC12CCC2 | C1CC2(C1)CC2 | 271.357 | 71.1075 | 1.2709 | 4 | 2 |
Cc1ncc(CN[C@@H](C)CNC(=O)[C@H]2CCCO2)s1 | 1,366,255,846 | VSPGVBYQYSTOIB-JOYOIKCWSA-N | 283.397 | 1.225 | 0 | 10 | CDAE | null | Cc1ncc(CN[C@@H](C)CNC(=O)[C@H]2CCCO2)s1 | true | CC(CCC1CCC(C)C1)CCC(C)C1CCCC1 | O=C(NCCNCc1cncs1)C1CCCO1 | 283.397 | 75.1364 | 1.22482 | 5 | 2 |
CCC[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N1C[C@@H](C)F | 2,120,352,051 | JURGVIAVKDWATB-IJLUTSLNSA-N | 272.364 | 1.886 | 0 | 10 | CDAE | null | CCC[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N1C[C@@H](C)F | true | CCCC1C(C)CC(CC(C)C)C(C)C1CC(C)C | O=C1CNC(=O)CN1 | 272.364 | 72.3647 | 1.8862 | 2 | 1 |
Cc1ccc2c(c1)C(=O)N([C@@H]1C[C@@H]3C[C@H]1CN3)C2=O | 2,341,169,783 | POUAEGRGQCFBPF-OUJBWJOFSA-N | 256.305 | 1.341 | 0 | 10 | CDAE | null | Cc1ccc2c(c1)C(=O)N([C@@H]1C[C@@H]3C[C@H]1CN3)C2=O | true | CC1CCC2C(C)C(C3CC4CCC3C4)C(C)C2C1 | O=C1c2ccccc2C(=O)N1C1CC2CC1CN2 | 256.305 | 69.9817 | 1.34142 | 3 | 1 |
CN[C@H](Cc1nnc2n1CCOC2)c1ccccc1 | 2,099,452,975 | LOXVQYNGKHEGKA-GFCCVEGCSA-N | 258.325 | 1.312 | 0 | 10 | CDAE | null | CN[C@H](Cc1nnc2n1CCOC2)c1ccccc1 | true | CCC(CC1CCC2CCCCC21)C1CCCCC1 | c1ccc(CCc2nnc3n2CCOC3)cc1 | 258.325 | 71.6247 | 1.3115 | 5 | 1 |
N[C@@H]1C[C@@H]2C[C@H]1C[C@]2(N[C@H]1CCCC12CC2)C(=O)O | 2,348,711,084 | DEAASMFHBXWBKB-QKZHPOIUSA-N | 264.369 | 1.489 | 0 | 10 | CDAE | null | N[C@@H]1C[C@@H]2C[C@H]1C[C@]2(N[C@H]1CCCC12CC2)C(=O)O | true | CC1CC2CC1CC2(CC1CCCC12CC2)C(C)C | C1CC(NC2CC3CCC2C3)C2(C1)CC2 | 264.369 | 71.6149 | 1.4893 | 3 | 3 |
C[C@H]1C[C@@H](C)[C@@H]1[C@H](N)C1(O)C[C@H](C)N(C)[C@@H](C)C1 | 2,316,889,508 | OWVDWMMMXRVOLK-JAYDOHCTSA-N | 254.418 | 1.84 | 0 | 10 | CDAE | null | C[C@@H]1C[C@H](C)[C@H]1[C@H](N)C1(O)C[C@H](C)N(C)[C@@H](C)C1 | false | CC1CC(C)(C(C)C2C(C)CC2C)CC(C)C1C | C1CC(CC2CCNCC2)C1 | 254.418 | 75.2812 | 1.8395 | 3 | 2 |
CN1C[C@@]2(C)CN(CCc3csc(N)n3)C[C@@]2(C)C1 | 707,073,867 | OANSJDPDIZJEFA-OKILXGFUSA-N | 280.441 | 1.541 | 0 | 10 | CDAE | null | CN1C[C@@]2(C)CN(CCc3csc(N)n3)C[C@@]2(C)C1 | true | CC1CCC(CCC2CC3(C)CC(C)CC3(C)C2)C1 | c1nc(CCN2CC3CNCC3C2)cs1 | 280.441 | 80.3814 | 1.5414 | 5 | 1 |
C[C@]12C[C@@H]1CCC[C@H]2NC[C@@H]1CCS(=O)(=O)C1 | 337,372,925 | DOUUBCRHJMULRZ-RVMXOQNASA-N | 257.399 | 1.589 | 0 | 10 | CDAE | null | C[C@]12C[C@@H]1CCC[C@H]2NC[C@@H]1CCS(=O)(=O)C1 | true | CC1(C)CCC(CCC2CCCC3CC23C)C1 | O=S1(=O)CCC(CNC2CCCC3CC32)C1 | 257.399 | 68.6165 | 1.5894 | 3 | 1 |
CCC[C@@](COC)(C(=O)O)N1CCOC(F)(F)C1 | 2,323,169,791 | DCLPFEYCQINVSJ-SNVBAGLBSA-N | 267.272 | 1.181 | 0 | 10 | CDAE | null | CCC[C@@](COC)(C(=O)O)N1CCOC(F)(F)C1 | true | CCCC(CCC)(C(C)C)C1CCCC(C)(C)C1 | C1COCCN1 | 267.272 | 59.6228 | 1.1813 | 4 | 1 |
CN[C@@H](C1CC(C(F)(F)F)C1)[C@@](C)(O)c1ccnn1C | 2,154,570,009 | PAZZCBDPBFNBQK-ZIUMLUTBSA-N | 291.317 | 1.804 | 0 | 10 | CDAE | null | CN[C@@H](C1CC(C(F)(F)F)C1)[C@@](C)(O)c1ccnn1C | true | CCC(C1CC(C(C)(C)C)C1)C(C)(C)C1CCCC1C | c1cc(CCC2CCC2)[nH]n1 | 291.317 | 67.8955 | 1.8041 | 4 | 2 |
CCN[C@@H](c1ccc(OC)nc1)[C@@H](O)c1cnsn1 | 2,110,829,740 | UQOHOTQLUQMXCC-RYUDHWBXSA-N | 280.353 | 1.326 | 0 | 10 | CDAE | null | CCN[C@@H](c1ccc(OC)nc1)[C@@H](O)c1cnsn1 | true | CCCC(C1CCC(CC)CC1)C(C)C1CCCC1 | c1cncc(CCc2cnsn2)c1 | 280.353 | 72.0755 | 1.3259 | 7 | 2 |
CCCN(C)C1CN(C[C@H]2CC[C@](F)(CN)CC2)C1 | 1,877,443,269 | SJEKIPCAUXNJFS-OTVXOJSOSA-N | 271.424 | 1.87 | 0 | 10 | CDAE | null | CCCN(C)C1CN(C[C@H]2CC[C@](F)(CN)CC2)C1 | true | CCCC(C)C1CC(CC2CCC(C)(CC)CC2)C1 | C1CCC(CN2CCC2)CC1 | 271.424 | 78.0004 | 1.8696 | 3 | 1 |
N=c1[nH]nc(CCN2CCCOCC23CCC3)s1 | 2,068,292,978 | CZPNVMQTOJENQZ-UHFFFAOYSA-N | 268.386 | 1.138 | 0 | 10 | CDAE | null | N=c1[nH]nc(CCN2CCCOCC23CCC3)s1 | true | CC1CCC(CCC2CCCCCC23CCC3)C1 | N=c1[nH]nc(CCN2CCCOCC23CCC3)s1 | 268.386 | 69.6144 | 1.13817 | 5 | 2 |
OC[C@]12C[C@H]1CC[C@H]2NC1CCC2(CCCN2)CC1 | 2,132,146,247 | OYGNGRHCMZBVLF-WEIUDFCLSA-N | 264.413 | 1.802 | 0 | 10 | CDAE | null | OC[C@]12C[C@H]1CC[C@H]2NC1CCC2(CCCN2)CC1 | true | CCC12CC1CCC2CC1CCC2(CCCC2)CC1 | C1CNC2(C1)CCC(NC1CCC3CC31)CC2 | 264.413 | 76.0072 | 1.8018 | 3 | 3 |
CN(CCNC(=O)C1CC2(CC2)C1)CCOCC(F)F | 1,714,561,578 | SQFPPHXNVJCJPL-UHFFFAOYSA-N | 290.354 | 1.506 | 0 | 10 | CDAE | null | CN(CCNC(=O)C1CC2(CC2)C1)CCOCC(F)F | true | CC(C)CCCCC(C)CCCC(C)C1CC2(CC2)C1 | C1CC2(C1)CC2 | 290.354 | 71.7207 | 1.5063 | 3 | 1 |
N=c1cc[nH]cc1CC(=O)[C@H](O)[C@@H]1CC[C@@H]2C[C@H]2C1 | 2,091,127,169 | PVVHWJFJVBAYDS-YYHMBLRTSA-N | 260.337 | 1.403 | 0 | 10 | CDAE | null | N=c1cc[nH]cc1CC(=O)[C@H](O)[C@@H]1CC[C@@H]2C[C@H]2C1 | true | CC1CCCCC1CC(C)C(C)C1CCC2CC2C1 | N=c1cc[nH]cc1CC(=O)CC1CCC2CC2C1 | 260.337 | 70.3032 | 1.40287 | 3 | 3 |
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