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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Nc1ccc(C(=O)N2CCC[C@@H]2C2(O)CC2)cc1O | 2,130,504,700 | UBHJLCLIVNTHTH-GFCCVEGCSA-N | 262.309 | 1.104 | 0 | 10 | CDAE | null | Nc1ccc(C(=O)N2CCC[C@@H]2C2(O)CC2)cc1O | true | CC1CCC(C(C)C2CCCC2C2(C)CC2)CC1C | O=C(c1ccccc1)N1CCCC1C1CC1 | 262.309 | 70.7615 | 1.1039 | 4 | 3 |
CCC[C@@](C)(N)C(=O)N1CC[C@@](F)(C(F)F)C1 | 2,300,516,592 | ALXADLKAADCKDM-MNOVXSKESA-N | 252.28 | 1.71 | 0 | 10 | CDAE | null | CCC[C@@](C)(N)C(=O)N1CC[C@@](F)(C(F)F)C1 | true | CCCC(C)(C)C(C)C1CCC(C)(C(C)C)C1 | C1CCNC1 | 252.28 | 58.5404 | 1.7096 | 2 | 1 |
Cc1cc(CN(C)C[C@H](C)O[C@H](C)CO)ccn1 | 2,086,917,344 | PJZMROFVOPDZRC-QWHCGFSZSA-N | 252.358 | 1.608 | 0 | 10 | CDAE | null | Cc1cc(CN(C)C[C@H](C)O[C@H](C)CO)ccn1 | true | CCC(C)CC(C)CC(C)CC1CCCC(C)C1 | c1ccncc1 | 252.358 | 72.4028 | 1.60772 | 4 | 1 |
COc1cc(C)c([C@]2(N)C[C@@H]3C[C@H]2C[C@@H]3OC)cn1 | 2,329,219,059 | PVTHVGZFMQTDFZ-UHXUCMFUSA-N | 262.353 | 1.998 | 0 | 10 | CDAE | null | COc1cc(C)c([C@]2(N)C[C@@H]3C[C@H]2C[C@@H]3OC)cn1 | true | CCC1CCC(C2(C)CC3CC2CC3CC)C(C)C1 | c1cncc(C2CC3CCC2C3)c1 | 262.353 | 73.0194 | 1.99752 | 4 | 1 |
Nc1cc2n(n1)CCN(c1nc3ccccc3nc1F)C2 | 1,652,186,437 | UUHBTAWCWNVDJA-UHFFFAOYSA-N | 284.298 | 1.568 | 0 | 10 | CDAE | null | Nc1cc2n(n1)CCN(c1nc3ccccc3nc1F)C2 | true | CC1CC2CCC(C3CC4CCCCC4CC3C)CC2C1 | c1ccc2nc(N3CCn4nccc4C3)cnc2c1 | 284.298 | 77.1854 | 1.5678 | 6 | 1 |
CO[C@@H]1[C@H](N[C@H](C)[C@H]2CCCN(C)C2)COC1(C)C | 1,911,075,071 | RDQNNPWOFQKXLI-XJFOESAGSA-N | 270.417 | 1.499 | 0 | 10 | CDAE | null | CO[C@@H]1[C@H](N[C@H](C)[C@H]2CCCN(C)C2)COC1(C)C | true | CCC1C(CC(C)C2CCCC(C)C2)CCC1(C)C | C1CNCC(CNC2CCOC2)C1 | 270.417 | 77.4347 | 1.4987 | 4 | 1 |
CCOC[C@]1(OCC(=O)O)CC[C@@H]2[C@@H](C1)C2(F)F | 2,262,071,896 | IUXXOGAOSGZYIK-KKZNHRDASA-N | 264.268 | 1.928 | 0 | 10 | CDAE | null | CCOC[C@]1(OCC(=O)O)CC[C@@H]2[C@@H](C1)C2(F)F | true | CCCCC1(CCC(C)C)CCC2C(C1)C2(C)C | C1CCC2CC2C1 | 264.268 | 58.5898 | 1.9281 | 3 | 1 |
CCc1cc([C@@H](NC)[C@H](O)c2ncc(Cl)n2C)n(C)n1 | 2,192,422,221 | UVEAYTMGUGDSCQ-NEPJUHHUSA-N | 297.79 | 1.364 | 0 | 10 | CDAE | null | CCc1cc([C@@H](NC)[C@H](O)c2ncc(Cl)n2C)n(C)n1 | true | CCC1CC(C)C(C(CC)C(C)C2CCC(C)C2C)C1 | c1cc(CCc2ncc[nH]2)[nH]n1 | 297.79 | 77.5645 | 1.3635 | 6 | 2 |
Cc1nc(CN2CC[C@]3(CCCNC3)C2=O)oc1C | 2,339,737,108 | JODOLOVXWUALJL-AWEZNQCLSA-N | 263.341 | 1.394 | 0 | 10 | CDAE | null | Cc1nc(CN2CC[C@]3(CCCNC3)C2=O)oc1C | true | CC1CC(CC2CCC3(CCCCC3)C2C)CC1C | O=C1N(Cc2ncco2)CCC12CCCNC2 | 263.341 | 70.5477 | 1.39354 | 4 | 1 |
CC1(C)C[C@H](C(=O)N2CCC[C@@]2(C)CO)[C@H]1C(=O)O | 2,114,459,172 | PMPRYJPODWMHLH-BHDSKKPTSA-N | 269.341 | 1.107 | 0 | 10 | CDAE | null | CC1(C)C[C@H](C(=O)N2CCC[C@@]2(C)CO)[C@H]1C(=O)O | true | CCC1(C)CCCC1C(C)C1CC(C)(C)C1C(C)C | O=C(C1CCC1)N1CCCC1 | 269.341 | 69.4516 | 1.1067 | 3 | 2 |
CCOC(=O)[C@@H]1CN(Cc2ccc(C)nc2)CCC1=O | 1,139,928,751 | AAGLUMATLROQSR-CYBMUJFWSA-N | 276.336 | 1.344 | 0 | 10 | CDAE | null | CCOC(=O)[C@@H]1CN(Cc2ccc(C)nc2)CCC1=O | true | CCCC(C)C1CC(CC2CCC(C)CC2)CCC1C | O=C1CCN(Cc2cccnc2)CC1 | 276.336 | 73.998 | 1.34412 | 5 | 0 |
COC(=O)c1ccc(NC(=O)c2n[nH]c3c2CCC3)cn1 | 611,876,134 | APHQKRRPIHNCEL-UHFFFAOYSA-N | 286.291 | 1.332 | 0 | 10 | CDAE | null | COC(=O)c1ccc(NC(=O)c2n[nH]c3c2CCC3)cn1 | true | CCC(C)C1CCC(CC(C)C2CCC3CCCC32)CC1 | O=C(Nc1cccnc1)c1n[nH]c2c1CCC2 | 286.291 | 74.1424 | 1.3323 | 5 | 2 |
CC[C@@H]1CN(C(=O)c2ccc(OC)nc2)CC[C@@H]1NC | 722,005,335 | BJWOEOYJCOFHEP-YPMHNXCESA-N | 277.368 | 1.55 | 0 | 10 | CDAE | null | CC[C@@H]1CN(C(=O)c2ccc(OC)nc2)CC[C@@H]1NC | true | CCC1CCC(C(C)C2CCC(CC)C(CC)C2)CC1 | O=C(c1cccnc1)N1CCCCC1 | 277.368 | 77.9382 | 1.5503 | 4 | 1 |
CCN(CC)C[C@@H]1CCN(C(=O)[C@@]23C[C@H]2COC3(C)C)C1 | 669,341,411 | VKXMSDATNWURDL-GRDNDAEWSA-N | 294.439 | 1.992 | 0 | 10 | CDAE | null | CCN(CC)C[C@@H]1CCN(C(=O)[C@@]23C[C@H]2COC3(C)C)C1 | true | CCC(CC)CC1CCC(C(C)C23CC2CCC3(C)C)C1 | O=C(N1CCCC1)C12COCC1C2 | 294.439 | 83.046 | 1.9918 | 3 | 0 |
Cc1cnnc(N[C@@H](CO)c2cscn2)c1C | 2,299,945,638 | LLZLCYPXEWWGGJ-VIFPVBQESA-N | 250.327 | 1.695 | 0 | 10 | CDAE | null | Cc1cnnc(N[C@@H](CO)c2cscn2)c1C | true | CCC(CC1CCCC(C)C1C)C1CCCC1 | c1cnnc(NCc2cscn2)c1 | 250.327 | 67.0695 | 1.69544 | 6 | 2 |
CCN(CCc1cccnc1NN)[C@H]1CCOC1 | 2,326,813,021 | AGKZKXOEHVGQLH-LBPRGKRZSA-N | 250.346 | 1.021 | 0 | 10 | CDAE | null | CCN(CCc1cccnc1NN)[C@H]1CCOC1 | true | CCC(CCC1CCCCC1CC)C1CCCC1 | c1cncc(CCNC2CCOC2)c1 | 250.346 | 72.2221 | 1.0205 | 5 | 2 |
C[C@@]1(C[S@](=O)CCCCC2CC2)CNCCOC1 | 2,220,012,539 | IKGMRXKHGMFLMP-RDTXWAMCSA-N | 273.442 | 1.942 | 0 | 10 | CDAE | null | C[C@@]1(C[S@](=O)CCCCC2CC2)CNCCOC1 | true | CC(CCCCC1CC1)CC1(C)CCCCCC1 | O=S(CCCCC1CC1)CC1CNCCOC1 | 273.442 | 76.2471 | 1.9415 | 3 | 1 |
O=S(=O)(CC[C@@H](CO)C1CCC1)N1CCCC1 | 1,942,095,822 | WFCMNIWSQVHUGA-LBPRGKRZSA-N | 261.387 | 1.211 | 0 | 10 | CDAE | null | O=S(=O)(CC[C@@H](CO)C1CCC1)N1CCCC1 | true | CCC(CCC(C)(C)C1CCCC1)C1CCC1 | O=S(=O)(CCCC1CCC1)N1CCCC1 | 261.387 | 67.1276 | 1.2107 | 3 | 1 |
NC1(CC(=O)O[C@@H]2CC[C@H]3C[C@@H]2C3)CCOCC1 | 2,077,677,527 | UJEMPRGMLIXXRT-GRYCIOLGSA-N | 253.342 | 1.616 | 0 | 10 | CDAE | null | NC1(CC(=O)O[C@@H]2CC[C@H]3C[C@@H]2C3)CCOCC1 | true | CC(CC1CCC2CC1C2)CC1(C)CCCCC1 | O=C(CC1CCOCC1)OC1CCC2CC1C2 | 253.342 | 66.9164 | 1.6162 | 4 | 1 |
CCCn1ccnc1CN[C@]1(C(=O)O)CC[C@@H]1C | 2,322,398,610 | BJJOCANFKCPQNW-GXFFZTMASA-N | 251.33 | 1.636 | 0 | 10 | CDAE | null | CCCn1ccnc1CN[C@]1(C(=O)O)CC[C@@H]1C | true | CCCC1CCCC1CCC1(C(C)C)CCC1C | c1c[nH]c(CNC2CCC2)n1 | 251.33 | 68.1225 | 1.636 | 4 | 2 |
CN1CCN([C@](C)(CN)CCc2ccccc2)[C@H]2C[C@@H]21 | 2,168,353,303 | BVABCQZCFOAOMO-ULQDDVLXSA-N | 273.424 | 1.725 | 0 | 10 | CDAE | null | CN1CCN([C@](C)(CN)CCc2ccccc2)[C@H]2C[C@@H]21 | true | CCC(C)(CCC1CCCCC1)C1CCC(C)C2CC21 | c1ccc(CCCN2CCNC3CC32)cc1 | 273.424 | 83.7514 | 1.7249 | 3 | 1 |
CO[C@@H](Cn1cc(C2(CN)CCC2)nn1)C(C)C | 2,061,968,363 | KLVLHCZMNRUDAX-NSHDSACASA-N | 252.362 | 1.33 | 0 | 10 | CDAE | null | CO[C@@H](Cn1cc(C2(CN)CCC2)nn1)C(C)C | true | CCC(CC1CCC(C2(CC)CCC2)C1)C(C)C | c1[nH]nnc1C1CCC1 | 252.362 | 70.2404 | 1.3295 | 5 | 1 |
N[C@@H](CC(F)F)CN1CC[C@H](OC(F)(F)F)C1 | 2,216,729,967 | OWONLSDSUYUBKF-BQBZGAKWSA-N | 262.222 | 1.58 | 0 | 10 | CDAE | null | N[C@@H](CC(F)F)CN1CC[C@H](OC(F)(F)F)C1 | true | CC(C)CC(C)CC1CCC(CC(C)(C)C)C1 | C1CCNC1 | 262.222 | 50.5814 | 1.5796 | 3 | 1 |
CCOc1nccc(N2CC3(CC(CO)C3)C2)c1F | 2,226,803,495 | ZCMLYRIZAORROL-UHFFFAOYSA-N | 266.316 | 1.828 | 0 | 10 | CDAE | null | CCOc1nccc(N2CC3(CC(CO)C3)C2)c1F | true | CCCC1CCCC(C2CC3(CC(CC)C3)C2)C1C | c1cc(N2CC3(CCC3)C2)ccn1 | 266.316 | 69.8198 | 1.8281 | 4 | 1 |
CN1CCN(CCCN(C)C[C@H]2C[C@@H]2C2CC2)CC1 | 2,087,182,796 | QCLFNFJKRKRGHE-HZPDHXFCSA-N | 265.445 | 1.602 | 0 | 10 | CDAE | null | CN1CCN(CCCN(C)C[C@H]2C[C@@H]2C2CC2)CC1 | true | CC1CCC(CCCC(C)CC2CC2C2CC2)CC1 | C(CNCC1CC1C1CC1)CN1CCNCC1 | 265.445 | 80.372 | 1.6018 | 3 | 0 |
CC1([C@@H](N)C(=O)N2CC=C(C(F)(F)F)CC2)CC1 | 1,970,477,415 | VDUZDESAQMKCAZ-VIFPVBQESA-N | 262.275 | 1.835 | 0 | 10 | CDAE | null | CC1([C@@H](N)C(=O)N2CC=C(C(F)(F)F)CC2)CC1 | true | CC(C1CCC(C(C)(C)C)CC1)C(C)C1(C)CC1 | O=C(CC1CC1)N1CC=CCC1 | 262.275 | 60.6514 | 1.8348 | 2 | 1 |
O=C([C@@H]1CNC2(CC2)CO1)[C@@H]1CC[C@@H]2[C@H](C1)C2(F)F | 2,127,549,944 | FBBBIBKBBRVIAG-ZNSHCXBVSA-N | 271.307 | 1.758 | 0 | 10 | CDAE | null | O=C([C@@H]1CC[C@@H]2[C@H](C1)C2(F)F)[C@@H]1CNC2(CC2)CO1 | false | CC(C1CCC2(CC1)CC2)C1CCC2C(C1)C2(C)C | O=C(C1CCC2CC2C1)C1CNC2(CC2)CO1 | 271.307 | 63.9827 | 1.7579 | 3 | 1 |
CC(C)(C)NC(=O)CS(=O)(=O)c1ccc(F)c(F)c1 | 47,660,673 | VTIGWYJVALZLJO-UHFFFAOYSA-N | 291.319 | 1.653 | 0 | 10 | CDAE | null | CC(C)(C)NC(=O)CS(=O)(=O)c1ccc(F)c(F)c1 | true | CC(CC(C)(C)C)CC(C)(C)C1CCC(C)C(C)C1 | c1ccccc1 | 291.319 | 66.3065 | 1.6532 | 3 | 1 |
Cc1cc(F)c(N)cc1S(=O)(=O)N(C)c1cccnc1 | 94,779,762 | HTMDUBZDNLOPOT-UHFFFAOYSA-N | 295.339 | 1.936 | 0 | 10 | CDAE | null | Cc1cc(F)c(N)cc1S(=O)(=O)N(C)c1cccnc1 | true | CC1CC(C)C(C(C)(C)C(C)C2CCCCC2)CC1C | O=S(=O)(Nc1cccnc1)c1ccccc1 | 295.339 | 75.3752 | 1.93642 | 4 | 1 |
CO[C@@H]1CCN(C(=O)[C@@H]2CCC3(CC3)N2)[C@@H](C)C1 | 2,218,116,372 | NJTARMFZAWHWRH-TUAOUCFPSA-N | 252.358 | 1.297 | 0 | 10 | CDAE | null | CO[C@@H]1CCN(C(=O)[C@@H]2CCC3(CC3)N2)[C@@H](C)C1 | true | CCC1CCC(C(C)C2CCC3(CC3)C2)C(C)C1 | O=C(C1CCC2(CC2)N1)N1CCCCC1 | 252.358 | 69.3287 | 1.2969 | 3 | 1 |
C[C@H]1[C@H](Nc2cccc(C(=O)O)n2)C2CCN1CC2 | 1,877,864,206 | OHHZTEBLLINIQP-ZANVPECISA-N | 261.325 | 1.674 | 0 | 10 | CDAE | null | C[C@H]1[C@H](Nc2cccc(C(=O)O)n2)C2CCN1CC2 | true | CC(C)C1CCCC(CC2C3CCC(CC3)C2C)C1 | c1ccc(NC2CN3CCC2CC3)nc1 | 261.325 | 72.366 | 1.6744 | 4 | 2 |
O=C(O)[C@@]1(N2CCCS2(=O)=O)CCCC(F)(F)C1 | 2,322,690,520 | IZNDZPQNKZFPCA-SECBINFHSA-N | 283.296 | 1.055 | 0 | 10 | CDAE | null | O=C(O)[C@@]1(N2CCCS2(=O)=O)CCCC(F)(F)C1 | true | CC(C)C1(C2CCCC2(C)C)CCCC(C)(C)C1 | O=S1(=O)CCCN1C1CCCCC1 | 283.296 | 58.8916 | 1.0546 | 3 | 1 |
OCCCCCCCCCCN1CC[C@@H]1[C@@H](O)CO | 2,271,212,937 | SVSFSCZOCCWZSR-CABCVRRESA-N | 273.417 | 1.527 | 0 | 10 | CDAE | null | OCCCCCCCCCCN1CC[C@@H]1[C@@H](O)CO | true | CCCCCCCCCCCC1CCC1C(C)CC | C1CNC1 | 273.417 | 77.0924 | 1.527 | 4 | 3 |
Cc1cc2c(=O)n(CCN[C@@H]3CCC[C@@H](C)C3)ccn2n1 | 130,736,962 | CYZNSTULBWNBIC-TZMCWYRMSA-N | 288.395 | 1.973 | 0 | 10 | CDAE | null | Cc1cc2c(=O)n(CCN[C@@H]3CCC[C@@H](C)C3)ccn2n1 | true | CC1CCCC(CCCC2CCC3CC(C)CC3C2C)C1 | O=c1c2ccnn2ccn1CCNC1CCCCC1 | 288.395 | 83.6117 | 1.97272 | 5 | 1 |
CC(C)(C)[C@]1(OCCN2C[C@@H]3CC[C@H](C2)O3)CCNC1 | 2,235,245,306 | CFPXFPIDUYRGAH-LZWOXQAQSA-N | 282.428 | 1.644 | 0 | 10 | CDAE | null | CC(C)(C)[C@]1(OCCN2C[C@H]3CC[C@@H](C2)O3)CCNC1 | false | CC(C)(C)C1(CCCC2CC3CCC(C2)C3)CCCC1 | C1CC(OCCN2CC3CCC(C2)O3)CN1 | 282.428 | 79.9597 | 1.6444 | 4 | 1 |
Cc1ccc(N2C[C@@H]3C[C@H]2[C@@H](O)[C@H]3O)cc1Br | 2,298,806,579 | RYLUSEDICRUZGJ-ZBPZKIAKSA-N | 298.18 | 1.688 | 0 | 10 | CDAE | null | Cc1ccc(N2C[C@@H]3C[C@H]2[C@@H](O)[C@H]3O)cc1Br | true | CC1CCC(C2CC3CC2C(C)C3C)CC1C | c1ccc(N2CC3CCC2C3)cc1 | 298.18 | 70.1336 | 1.68782 | 3 | 2 |
N[C@@H]1CC[C@@]1(C(=O)O)N1CCCC[C@@H]1C(F)(F)F | 2,323,385,931 | MFLSLMFFRWXIFS-NQMVMOMDSA-N | 266.263 | 1.348 | 0 | 10 | CDAE | null | N[C@@H]1CC[C@@]1(C(=O)O)N1CCCC[C@@H]1C(F)(F)F | true | CC(C)C1(C2CCCCC2C(C)(C)C)CCC1C | C1CCN(C2CCC2)CC1 | 266.263 | 57.9762 | 1.3477 | 3 | 2 |
O=C(/C=C/c1cnccn1)N1CCC([C@H]2CCNC2)CC1 | 493,870,856 | ODFOLEJTFYCCCF-YUKKFKLSSA-N | 286.379 | 1.338 | 0 | 10 | CDAE | null | O=C(/C=C/c1cnccn1)N1CCC([C@H]2CCNC2)CC1 | true | CC(CCC1CCCCC1)C1CCC(C2CCCC2)CC1 | O=C(C=Cc1cnccn1)N1CCC(C2CCNC2)CC1 | 286.379 | 81.3467 | 1.3379 | 4 | 1 |
CO[C@H](C1CC1)[C@@H](C)NC(=O)CC1(CC(=O)O)CC1 | 1,965,872,837 | BMKSSGOOTVAWLE-RNCFNFMXSA-N | 269.341 | 1.561 | 0 | 10 | CDAE | null | CO[C@H](C1CC1)[C@@H](C)NC(=O)CC1(CC(=O)O)CC1 | true | CCC(C(C)CC(C)CC1(CC(C)C)CC1)C1CC1 | O=C(CC1CC1)NCCC1CC1 | 269.341 | 69.6625 | 1.5611 | 3 | 2 |
Cc1nc(C(=O)NC(C)(C)CN(C)C)c(C)s1 | 457,241,180 | OPWYRICBXCVDGK-UHFFFAOYSA-N | 255.387 | 1.83 | 0 | 10 | CDAE | null | Cc1nc(C(=O)NC(C)(C)CN(C)C)c(C)s1 | true | CC(C)CC(C)(C)CC(C)C1CC(C)CC1C | c1cscn1 | 255.387 | 71.6872 | 1.82994 | 4 | 1 |
C[C@@H]1C[C@H](CN)CC[C@H]1C(=O)N[C@@H]1CC[C@H]2CC[C@H]1O2 | 2,237,374,436 | JZJUTXDIWNTVBT-QAUDVVSPSA-N | 280.412 | 1.824 | 0 | 10 | CDAE | null | C[C@@H]1C[C@H](CN)CC[C@H]1C(=O)N[C@@H]1CC[C@H]2CC[C@H]1O2 | true | CCC1CCC(C(C)CC2CCC3CCC2C3)C(C)C1 | O=C(NC1CCC2CCC1O2)C1CCCCC1 | 280.412 | 78.1091 | 1.8237 | 3 | 2 |
N[C@@H]1COCC[C@@H]1C(=O)c1ccc(OCC(F)F)cc1 | 2,194,294,023 | CSFBOJXIJRSINZ-NWDGAFQWSA-N | 285.29 | 1.877 | 0 | 10 | CDAE | null | N[C@@H]1COCC[C@@H]1C(=O)c1ccc(OCC(F)F)cc1 | true | CC(C)CCC1CCC(C(C)C2CCCCC2C)CC1 | O=C(c1ccccc1)C1CCOCC1 | 285.29 | 69.1729 | 1.877 | 4 | 1 |
CS[C@H](C)CC(=O)N1C[C@H]2CCN(C(C)=O)C[C@H]2C1 | 1,371,774,479 | AMSRVQSMYJXOIT-RTXFEEFZSA-N | 284.425 | 1.455 | 0 | 10 | CDAE | null | CS[C@H](C)CC(=O)N1C[C@H]2CCN(C(C)=O)C[C@H]2C1 | true | CCC(C)CC(C)C1CC2CCC(C(C)C)CC2C1 | C1CC2CNCC2CN1 | 284.425 | 78.025 | 1.4548 | 3 | 0 |
COC(=O)[C@H]1C[C@H]1C(=O)N(C)CCNCC1=CCCCC1 | 1,663,846,986 | PMAHEOPTERJBFV-KGLIPLIRSA-N | 294.395 | 1.344 | 0 | 10 | CDAE | null | COC(=O)[C@H]1C[C@H]1C(=O)N(C)CCNCC1=CCCCC1 | true | CCC(C)C1CC1C(C)C(C)CCCCC1CCCCC1 | O=C(NCCNCC1=CCCCC1)C1CC1 | 294.395 | 80.6707 | 1.3439 | 4 | 1 |
CC(C)(C)[C@H](CNC/C=C/Cl)NC(=O)c1cncnc1 | 1,486,394,129 | CVEVUWCPNZUFTD-ITKZLYELSA-N | 296.802 | 1.963 | 0 | 10 | CDAE | null | CC(C)(C)[C@H](CNC/C=C/Cl)NC(=O)c1cncnc1 | true | CCCCCCC(CC(C)C1CCCCC1)C(C)(C)C | c1cncnc1 | 296.802 | 80.6039 | 1.9632 | 4 | 2 |
CCOC(=O)C[C@H](CO)NC(=O)c1cc(C)c(CC)o1 | 590,390,846 | IBAPBDXPKVPNOP-SNVBAGLBSA-N | 283.324 | 1.194 | 0 | 10 | CDAE | null | CCOC(=O)C[C@H](CO)NC(=O)c1cc(C)c(CC)o1 | true | CCCC(C)CC(CC)CC(C)C1CC(C)C(CC)C1 | c1ccoc1 | 283.324 | 72.413 | 1.19432 | 5 | 2 |
Cc1ncn(CCNc2ncc(C(=O)O)cc2F)c1C | 2,193,332,100 | CLVUBGFDXKHXBA-UHFFFAOYSA-N | 278.287 | 1.844 | 0 | 10 | CDAE | null | Cc1ncn(CCNc2ncc(C(=O)O)cc2F)c1C | true | CC(C)C1CCC(CCCC2CCC(C)C2C)C(C)C1 | c1ccc(NCCn2ccnc2)nc1 | 278.287 | 71.345 | 1.84434 | 5 | 2 |
Cc1cc(CN[C@@H]2CN[C@@]3(CCOC3)C2)cs1 | 1,949,572,265 | HRINBIODOPBULB-STQMWFEESA-N | 252.383 | 1.667 | 0 | 10 | CDAE | null | Cc1cc(CN[C@@H]2CN[C@@]3(CCOC3)C2)cs1 | true | CC1CCC(CCC2CCC3(CCCC3)C2)C1 | c1cc(CNC2CNC3(CCOC3)C2)cs1 | 252.383 | 70.4704 | 1.66712 | 4 | 2 |
N[C@H](c1cnn(C2CC2)c1)[C@@H](O)[C@H]1[C@@H]2CCC(F)(F)[C@@H]21 | 2,355,526,146 | XQWDFUIRTXCRCB-NWBUJAPZSA-N | 283.322 | 1.87 | 0 | 10 | CDAE | null | N[C@H](c1cnn(C2CC2)c1)[C@@H](O)[C@H]1[C@@H]2CCC(F)(F)[C@@H]21 | true | CC(C1CCC(C2CC2)C1)C(C)C1C2CCC(C)(C)C21 | c1nn(C2CC2)cc1CCC1C2CCCC21 | 283.322 | 68.0842 | 1.87 | 4 | 2 |
O=C1C[C@]2(CCNC2)CN1C[C@@H]1OCCC12CCC2 | 2,228,424,370 | OFVDGORNMFIRLZ-JSGCOSHPSA-N | 264.369 | 1.158 | 0 | 10 | CDAE | null | O=C1C[C@]2(CCNC2)CN1C[C@@H]1OCCC12CCC2 | true | CC1CC2(CCCC2)CC1CC1CCCC12CCC2 | O=C1CC2(CCNC2)CN1CC1OCCC12CCC2 | 264.369 | 71.7577 | 1.1576 | 3 | 1 |
Cc1cn(Cc2nc(C)n(C)n2)nc1CNCC(C)C | 2,236,491,596 | OISJUGSHAYGXPA-UHFFFAOYSA-N | 276.388 | 1.422 | 0 | 10 | CDAE | null | Cc1cn(Cc2nc(C)n(C)n2)nc1CNCC(C)C | true | CC(C)CCCC1CC(CC2CC(C)C(C)C2)CC1C | c1cnn(Cc2nc[nH]n2)c1 | 276.388 | 78.3507 | 1.42234 | 6 | 1 |
C[C@]1(NCc2cc(C(=N)NO)ccn2)C=CCCC1 | 2,112,781,602 | MIPLGNQEVANEOH-AWEZNQCLSA-N | 260.341 | 1.974 | 0 | 10 | CDAE | null | C[C@]1(NCc2cc(C(=N)NO)ccn2)C=CCCC1 | true | CCC(C)C1CCCC(CCC2(C)CCCCC2)C1 | C1=CC(NCc2ccccn2)CCC1 | 260.341 | 74.2236 | 1.97417 | 4 | 4 |
CN(CC12CCCC1CCC2)C(=O)[C@H](N)C(C)(C)O | 2,131,536,516 | QYFXPRWIBPHTBV-AVERBVTBSA-N | 268.401 | 1.513 | 0 | 10 | CDAE | null | CN(CC12CCCC1CCC2)C(=O)[C@H](N)C(C)(C)O | true | CC(CC12CCCC1CCC2)C(C)C(C)C(C)(C)C | C1CC2CCCC2C1 | 268.401 | 75.5352 | 1.5134 | 3 | 2 |
COc1nccnc1C(=O)[C@@](C)(O)CCC(F)(F)F | 2,091,077,706 | CYHVOEGQTWXAPV-JTQLQIEISA-N | 278.23 | 1.761 | 0 | 10 | CDAE | null | COc1nccnc1C(=O)[C@@](C)(O)CCC(F)(F)F | true | CCC1CCCCC1C(C)C(C)(C)CCC(C)(C)C | c1cnccn1 | 278.23 | 58.8273 | 1.7614 | 5 | 1 |
COCCN(CCOC)C(=O)C(C)(C)C(C)(F)F | 448,565,387 | VJZHPHAVGRKWDP-UHFFFAOYSA-N | 267.316 | 1.789 | 0 | 10 | CDAE | null | COCCN(CCOC)C(=O)C(C)(C)C(C)(F)F | true | CCCCC(CCCC)C(C)C(C)(C)C(C)(C)C | 267.316 | 64.734 | 1.7892 | 3 | 0 | |
CNC1(CN2CCC[C@@H](S(C)(=O)=O)C2)CCCCC1 | 388,915,519 | JHSZZEUAXLSHHT-CYBMUJFWSA-N | 288.457 | 1.418 | 0 | 10 | CDAE | null | CNC1(CN2CCC[C@@H](S(C)(=O)=O)C2)CCCCC1 | true | CCC1(CC2CCCC(C(C)(C)C)C2)CCCCC1 | C1CCC(CN2CCCCC2)CC1 | 288.457 | 79.1815 | 1.4177 | 4 | 1 |
C[C@]1(C(=O)CC[C@@H]2CCCCO2)C[C@@H](N)CCO1 | 2,075,770,505 | YMNIEBHSWUWMMA-SGMGOOAPSA-N | 255.358 | 1.801 | 0 | 10 | CDAE | null | C[C@]1(C(=O)CC[C@@H]2CCCCO2)C[C@@H](N)CCO1 | true | CC1CCCC(C)(C(C)CCC2CCCCC2)C1 | O=C(CCC1CCCCO1)C1CCCCO1 | 255.358 | 69.3984 | 1.8012 | 4 | 1 |
COC[C@@](C)(N)CC(=O)N[C@H](C)c1ccccc1 | 2,040,257,886 | XCYFDGXMUOETRH-RISCZKNCSA-N | 250.342 | 1.618 | 0 | 10 | CDAE | null | COC[C@@](C)(N)CC(=O)N[C@H](C)c1ccccc1 | true | CCCC(C)(C)CC(C)CC(C)C1CCCCC1 | c1ccccc1 | 250.342 | 72.0851 | 1.6177 | 3 | 2 |
CCC(=CC(=O)N(C)[C@@H](C)CN[C@@H](C)C(N)=O)CC | 1,568,266,767 | ZEBYPUAGEDXRHH-QWRGUYRKSA-N | 269.389 | 1.043 | 0 | 10 | CDAE | null | CCC(=CC(=O)N(C)[C@@H](C)CN[C@@H](C)C(N)=O)CC | true | CCC(CC)CC(C)C(C)C(C)CCC(C)C(C)C | 269.389 | 77.5561 | 1.0431 | 3 | 2 | |
COCC1(C(=O)NC[C@@H](C)NCC=C(C)C)CCC1 | 1,714,255,635 | HIISICQFDNYSQX-CYBMUJFWSA-N | 268.401 | 1.864 | 0 | 10 | CDAE | null | COCC1(C(=O)NC[C@@H](C)NCC=C(C)C)CCC1 | true | CCCC1(C(C)CCC(C)CCCC(C)C)CCC1 | C1CCC1 | 268.401 | 78.0654 | 1.8636 | 3 | 2 |
CN[C@@H]1CC[C@H](C)N(S(=O)(=O)[C@H]2CC23CCC3)C1 | 2,035,824,095 | KRIHNINEUKBPLU-TUAOUCFPSA-N | 272.414 | 1.331 | 0 | 10 | CDAE | null | CN[C@@H]1CC[C@H](C)N(S(=O)(=O)[C@H]2CC23CCC3)C1 | true | CCC1CCC(C)C(C(C)(C)C2CC23CCC3)C1 | O=S(=O)(C1CC12CCC2)N1CCCCC1 | 272.414 | 71.8585 | 1.3311 | 3 | 1 |
CCOc1cc(C2(N)CC3(C2)CC3(F)F)ncn1 | 2,067,523,979 | WLWDFUXKTFEITI-UHFFFAOYSA-N | 255.268 | 1.849 | 0 | 10 | CDAE | null | CCOc1cc(C2(N)CC3(C2)CC3(F)F)ncn1 | true | CCCC1CCCC(C2(C)CC3(C2)CC3(C)C)C1 | c1cc(C2CC3(CC3)C2)ncn1 | 255.268 | 60.2974 | 1.8485 | 4 | 1 |
CCc1ccc(CN=c2nc(COC)[nH]n2C)o1 | 2,221,032,196 | KTIMSYHMYCEYFC-UHFFFAOYSA-N | 250.302 | 1.151 | 0 | 10 | CDAE | null | CCc1ccc(CN=c2nc(COC)[nH]n2C)o1 | true | CCCC1CC(C)C(CCC2CCC(CC)C2)C1 | c1coc(CN=c2nc[nH][nH]2)c1 | 250.302 | 65.6247 | 1.1509 | 5 | 1 |
CC(C)CCN(CCO)Cc1cc(C(=N)NO)ccn1 | 1,924,484,206 | BGAJJSVJUJJRHN-UHFFFAOYSA-N | 280.372 | 1.226 | 0 | 10 | CDAE | null | CC(C)CCN(CCO)Cc1cc(C(=N)NO)ccn1 | true | CCCC(CCC(C)C)CC1CCCC(C(C)CC)C1 | c1ccncc1 | 280.372 | 77.8057 | 1.22617 | 5 | 4 |
CO[C@@]12CCC[C@@]1(CNCC1(CO)CCC1)CCO2 | 723,036,949 | RSTPHRPWISVUID-LSDHHAIUSA-N | 269.385 | 1.672 | 0 | 10 | CDAE | null | CO[C@@]12CCC[C@@]1(CNCC1(CO)CCC1)CCO2 | true | CCC1(CCCC23CCCC2(CC)CCC3)CCC1 | C1CC(CNCC23CCCC2OCC3)C1 | 269.385 | 72.8325 | 1.6719 | 4 | 2 |
O=C(O)[C@H]1CNCCN1Cc1sccc1Cl | 304,584,272 | RCRAAMVYORZKAW-MRVPVSSYSA-N | 260.746 | 1.26 | 0 | 10 | CDAE | null | O=C(O)[C@H]1CNCCN1Cc1sccc1Cl | true | CC(C)C1CCCCC1CC1CCCC1C | c1csc(CN2CCNCC2)c1 | 260.746 | 64.0325 | 1.2599 | 4 | 2 |
N#C[C@H]1CN(C(=O)[C@H](c2ccccc2)N2CCCC2)CCO1 | 106,291,867 | SBHPYULTHMVKHM-HOTGVXAUSA-N | 299.374 | 1.574 | 0 | 10 | CDAE | null | N#C[C@H]1CN(C(=O)[C@H](c2ccccc2)N2CCCC2)CCO1 | true | CCC1CCCC(C(C)C(C2CCCCC2)C2CCCC2)C1 | O=C(C(c1ccccc1)N1CCCC1)N1CCOCC1 | 299.374 | 81.923 | 1.57448 | 4 | 0 |
CCS(=O)(=O)CCCC(=O)[C@H]1C(F)(F)C12CC2 | 1,946,570,672 | GAKIEUUQXVQJPB-SECBINFHSA-N | 266.309 | 1.816 | 0 | 10 | CDAE | null | CCS(=O)(=O)CCCC(=O)[C@H]1C(F)(F)C12CC2 | true | CCC(C)(C)CCCC(C)C1C(C)(C)C12CC2 | C1CC12CC2 | 266.309 | 58.6728 | 1.8157 | 3 | 0 |
COC[C@@H]1C[C@@H]1CN1C[C@@H]2C[C@H]1CN2CC(F)(F)F | 2,133,555,248 | LXDCBDILOXZXMB-RHYQMDGZSA-N | 278.318 | 1.59 | 0 | 10 | CDAE | null | COC[C@@H]1C[C@@H]1CN1C[C@@H]2C[C@H]1CN2CC(F)(F)F | true | CCCC1CC1CC1CC2CC1CC2CC(C)(C)C | C1CC1CN1CC2CC1CN2 | 278.318 | 64.867 | 1.5897 | 3 | 0 |
CC1(C)C[C@H](OC(=O)[C@@H]2CCCN2C2CNC2)C1(C)C | 2,287,449,154 | LDIHDDCRXSLDGU-STQMWFEESA-N | 280.412 | 1.791 | 0 | 10 | CDAE | null | CC1(C)C[C@H](OC(=O)[C@@H]2CCCN2C2CNC2)C1(C)C | true | CC(CC1CC(C)(C)C1(C)C)C1CCCC1C1CCC1 | O=C(OC1CCC1)C1CCCN1C1CNC1 | 280.412 | 78.4447 | 1.7905 | 4 | 1 |
Cc1noc2ncc(CN[C@@H](CO)CCF)cc12 | 895,148,887 | QAENWRDECWJNFV-SNVBAGLBSA-N | 253.277 | 1.341 | 0 | 10 | CDAE | null | Cc1noc2ncc(CN[C@@H](CO)CCF)cc12 | true | CCCC(CC)CCC1CCC2CCC(C)C2C1 | c1cnc2oncc2c1 | 253.277 | 64.8465 | 1.34132 | 5 | 2 |
CCC[C@@]1(O)CCCN(S(=O)(=O)C(F)(F)F)C1 | 710,272,331 | OZQKLJUZXWYGIH-MRVPVSSYSA-N | 275.292 | 1.463 | 0 | 10 | CDAE | null | CCC[C@@]1(O)CCCN(S(=O)(=O)C(F)(F)F)C1 | true | CCCC1(C)CCCC(C(C)(C)C(C)(C)C)C1 | C1CCNCC1 | 275.292 | 55.6396 | 1.463 | 3 | 1 |
Cc1nc([C@H](C)N=c2[nH]nc([C@@H]3CCOC3)s2)n[nH]1 | 2,140,020,942 | IGJLSAHXIHJKHQ-POYBYMJQSA-N | 280.357 | 1.064 | 0 | 10 | CDAE | null | Cc1nc([C@H](C)N=c2[nH]nc([C@@H]3CCOC3)s2)n[nH]1 | true | CC1CCC(C(C)CC2CCC(C3CCCC3)C2)C1 | c1nc(CN=c2[nH]nc(C3CCOC3)s2)n[nH]1 | 280.357 | 69.7394 | 1.06352 | 6 | 2 |
NC(=O)[C@@H]1CC[C@H](NCc2conc2C(F)(F)F)C1 | 2,127,127,255 | ILELFQNDCNTCQU-SVRRBLITSA-N | 277.246 | 1.437 | 0 | 10 | CDAE | null | NC(=O)[C@@H]1CC[C@H](NCc2conc2C(F)(F)F)C1 | true | CC(C)C1CCC(CCC2CCCC2C(C)(C)C)C1 | c1nocc1CNC1CCCC1 | 277.246 | 58.6681 | 1.437 | 4 | 2 |
COCC[C@H]1CCCN([C@H](CN)c2cocn2)C1 | 2,048,902,658 | KOMFQTJGNWLCEK-DGCLKSJQSA-N | 253.346 | 1.423 | 0 | 10 | CDAE | null | COCC[C@H]1CCCN([C@H](CN)c2cocn2)C1 | true | CCCCC1CCCC(C(CC)C2CCCC2)C1 | c1nc(CN2CCCCC2)co1 | 253.346 | 69.0884 | 1.4229 | 5 | 1 |
CC1CC(C(=O)NC[C@@H]2CCN2CCOCC(F)F)C1 | 1,723,418,472 | XRAYWWJAKSQGBJ-MCIGGMRASA-N | 290.354 | 1.505 | 0 | 10 | CDAE | null | CC1CC(C(=O)NC[C@@H]2CCN2CCOCC(F)F)C1 | true | CC(C)CCCCC1CCC1CCC(C)C1CC(C)C1 | O=C(NCC1CCN1)C1CCC1 | 290.354 | 71.6987 | 1.5047 | 3 | 1 |
CC1(C(=O)N[C@@H]2CCC[C@@H]2C(N)=S)CCOCC1 | 2,053,672,497 | BBCFFUHJWAMUPP-VHSXEESVSA-N | 270.398 | 1.374 | 0 | 10 | CDAE | null | CC1(C(=O)N[C@@H]2CCC[C@@H]2C(N)=S)CCOCC1 | true | CC(C)C1CCCC1CC(C)C1(C)CCCCC1 | O=C(NC1CCCC1)C1CCOCC1 | 270.398 | 74.2171 | 1.3741 | 3 | 2 |
CO[C@@H]1CC(F)(F)CC[C@H]1N=c1[nH]oc(C)c1C(=O)O | 2,163,529,113 | KLYAAUASAWTKAU-HTQZYQBOSA-N | 290.266 | 1.718 | 0 | 10 | CDAE | null | CO[C@@H]1CC(F)(F)CC[C@H]1N=c1[nH]oc(C)c1C(=O)O | true | CCC1CC(C)(C)CCC1CC1CCC(C)C1C(C)C | c1cc(=NC2CCCCC2)[nH]o1 | 290.266 | 63.701 | 1.71782 | 4 | 2 |
CC(C)(CC(=O)[C@@](C)(O)c1cccnn1)C(F)F | 2,049,547,268 | RGPSIIYVKBZRPG-LBPRGKRZSA-N | 258.268 | 1.935 | 0 | 10 | CDAE | null | CC(C)(CC(=O)[C@@](C)(O)c1cccnn1)C(F)F | true | CC(C)C(C)(C)CC(C)C(C)(C)C1CCCCC1 | c1ccnnc1 | 258.268 | 61.0118 | 1.9346 | 4 | 1 |
C[C@H]1CC[C@H](NC[C@@H]2C[C@@H]2CNC(=O)OC(C)(C)C)CN1 | 1,957,205,238 | LVDGYNSMJBOTCQ-FQUUOJAGSA-N | 297.443 | 1.877 | 0 | 10 | CDAE | null | C[C@H]1CC[C@H](NC[C@@H]2C[C@@H]2CNC(=O)OC(C)(C)C)CN1 | true | CC1CCC(CCC2CC2CCC(C)CC(C)(C)C)CC1 | C1CNCC(NCC2CC2)C1 | 297.443 | 84.3231 | 1.8773 | 4 | 3 |
Cc1nc(C(=O)Oc2ccc(-n3cnnn3)cc2)cs1 | 69,318,176 | HSDNHWGFRWVGML-UHFFFAOYSA-N | 287.304 | 1.646 | 0 | 10 | CDAE | null | Cc1nc(C(=O)Oc2ccc(-n3cnnn3)cc2)cs1 | true | CC1CCC(C(C)CC2CCC(C3CCCC3)CC2)C1 | O=C(Oc1ccc(-n2cnnn2)cc1)c1cscn1 | 287.304 | 70.9635 | 1.64642 | 8 | 0 |
C[C@H](CCC(=O)O)NC(=O)N(C)C[C@@H]1[C@@H]2CCCO[C@H]21 | 2,176,423,180 | RAFOZHYZEMMWJE-LSCVPOLPSA-N | 284.356 | 1.306 | 0 | 10 | CDAE | null | C[C@H](CCC(=O)O)NC(=O)N(C)C[C@@H]1[C@@H]2CCCO[C@@H]12 | false | CC(C)CCC(C)CC(C)C(C)CC1C2CCCCC21 | C1COC2CC2C1 | 284.356 | 73.4475 | 1.3061 | 3 | 2 |
O=C(N[C@H]1CCNC12CCC2)c1cc(F)cnc1Cl | 2,120,796,912 | WSSXXGJMSPUJRL-JTQLQIEISA-N | 283.734 | 1.889 | 0 | 10 | CDAE | null | O=C(N[C@H]1CCNC12CCC2)c1cc(F)cnc1Cl | true | CC1CCC(C)C(C(C)CC2CCCC23CCC3)C1 | O=C(NC1CCNC12CCC2)c1cccnc1 | 283.734 | 69.6609 | 1.8885 | 3 | 2 |
Cc1ccc(F)cc1C(=O)NC[C@@H]1CC[C@@H](N)C1 | 227,579,872 | WOHPXHDUWLEISR-ZYHUDNBSSA-N | 250.317 | 1.991 | 0 | 10 | CDAE | null | Cc1ccc(F)cc1C(=O)NC[C@@H]1CC[C@@H](N)C1 | true | CC1CCC(CCC(C)C2CC(C)CCC2C)C1 | O=C(NCC1CCCC1)c1ccccc1 | 250.317 | 68.7866 | 1.99132 | 2 | 2 |
C[C@H]1C(=O)N[C@H](Cc2ccccc2)C(=O)N1[C@@H]1C[C@H]1C | 226,041,052 | NTVHFBZEKAFNQJ-ZMJPVWNMSA-N | 272.348 | 1.353 | 0 | 10 | CDAE | null | C[C@@H]1C[C@H]1N1C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]1C | false | CC1CC(CC2CCCCC2)C(C)C(C2CC2C)C1C | O=C1CN(C2CC2)C(=O)C(Cc2ccccc2)N1 | 272.348 | 75.9537 | 1.353 | 2 | 1 |
Cc1ncccc1[C@H]1CCNc2cc(C(=O)O)nn21 | 2,120,057,517 | KMENRKFMUYQLHT-LLVKDONJSA-N | 258.281 | 1.69 | 0 | 10 | CDAE | null | Cc1ncccc1[C@H]1CCNc2cc(C(=O)O)nn21 | true | CC(C)C1CC2CCCC(C3CCCCC3C)C2C1 | c1cncc(C2CCNc3ccnn32)c1 | 258.281 | 69.406 | 1.68972 | 5 | 2 |
N=C(NO)c1cccc(CNC[C@@H]2CC=CCO2)c1F | 2,151,719,604 | IRMGMMTYQIXLQL-NSHDSACASA-N | 279.315 | 1.565 | 0 | 10 | CDAE | null | N=C(NO)c1cccc(CNC[C@@H]2CC=CCO2)c1F | true | CCC(C)C1CCCC(CCCC2CCCCC2)C1C | C1=CCC(CNCc2ccccc2)OC1 | 279.315 | 73.3546 | 1.56457 | 4 | 4 |
CO[C@@]1(C(=O)O)CCCN(C(=O)N2CCC[C@@H](C)C2)C1 | 697,315,820 | YZELDTAYDYVDHV-RISCZKNCSA-N | 284.356 | 1.404 | 0 | 10 | CDAE | null | CO[C@@]1(C(=O)O)CCCN(C(=O)N2CCC[C@@H](C)C2)C1 | true | CCC1(C(C)C)CCCC(C(C)C2CCCC(C)C2)C1 | O=C(N1CCCCC1)N1CCCCC1 | 284.356 | 73.5498 | 1.4039 | 3 | 1 |
CC(C)(C)SCCCNC(=O)[C@@H]1C[C@@H]1C(=O)O | 2,017,812,327 | GAAFGXXJELYYHP-BDAKNGLRSA-N | 259.371 | 1.745 | 0 | 10 | CDAE | null | CC(C)(C)SCCCNC(=O)[C@@H]1C[C@@H]1C(=O)O | true | CC(C)C1CC1C(C)CCCCCC(C)(C)C | C1CC1 | 259.371 | 69.0705 | 1.7451 | 3 | 2 |
C[C@H](NC(=O)NCC1(C)CCNCC1)c1cccnc1 | 416,844,041 | BDHSEKJNWDYTBS-LBPRGKRZSA-N | 276.384 | 1.832 | 0 | 10 | CDAE | null | C[C@H](NC(=O)NCC1(C)CCNCC1)c1cccnc1 | true | CC(CCC1(C)CCCCC1)CC(C)C1CCCCC1 | O=C(NCc1cccnc1)NCC1CCNCC1 | 276.384 | 79.3971 | 1.8315 | 3 | 3 |
CC[C@@H](CN(C)C[C@@H](C)NC(=O)c1n[nH]cc1F)OC | 1,406,660,822 | VLFWBAQYGGPOJQ-ZJUUUORDSA-N | 286.351 | 1.024 | 0 | 10 | CDAE | null | CC[C@@H](CN(C)C[C@@H](C)NC(=O)c1n[nH]cc1F)OC | true | CCC(CC)CC(C)CC(C)CC(C)C1CCCC1C | c1cn[nH]c1 | 286.351 | 74.0589 | 1.0239 | 4 | 2 |
CO[C@@H]1[C@@H](NCC23CCC(CC2)NC3)COC1(C)C | 1,911,440,934 | CSCUFPOYQVGRPE-SBEAFCBVSA-N | 268.401 | 1.301 | 0 | 10 | CDAE | null | CO[C@@H]1[C@@H](NCC23CCC(CC2)NC3)COC1(C)C | true | CCC1C(CCC23CCC(CC2)CC3)CCC1(C)C | C1CC(NCC23CCC(CC2)NC3)CO1 | 268.401 | 75.3104 | 1.3006 | 4 | 2 |
N[C@@H](c1ccc2c(c1)CCOC2)[C@H]1CCS(=O)(=O)C1 | 688,357,785 | DIVIRWYAYMRZTN-KBPBESRZSA-N | 281.377 | 1.194 | 0 | 10 | CDAE | null | N[C@@H](c1ccc2c(c1)CCOC2)[C@H]1CCS(=O)(=O)C1 | true | CC(C1CCC2CCCCC2C1)C1CCC(C)(C)C1 | O=S1(=O)CCC(Cc2ccc3c(c2)CCOC3)C1 | 281.377 | 73.4912 | 1.1938 | 4 | 1 |
Cc1cscc1C(=O)N1CC2(C1)OCCC[C@H]2O | 1,875,522,438 | IVANGAMIHUHPKZ-LLVKDONJSA-N | 267.35 | 1.422 | 0 | 10 | CDAE | null | Cc1cscc1C(=O)N1CC2(C1)OCCC[C@H]2O | true | CC1CCCC1C(C)C1CC2(CCCCC2C)C1 | O=C(c1ccsc1)N1CC2(CCCCO2)C1 | 267.35 | 68.8833 | 1.42242 | 4 | 1 |
CC(C)(O)[C@@H]1CCCCN1C(=O)CC[C@H]1CCOC1 | 2,093,105,579 | RTFMZGAHAFRFFS-STQMWFEESA-N | 269.385 | 1.955 | 0 | 10 | CDAE | null | CC(C)(O)[C@@H]1CCCCN1C(=O)CC[C@H]1CCOC1 | true | CC(CCC1CCCC1)C1CCCCC1C(C)(C)C | O=C(CCC1CCOC1)N1CCCCC1 | 269.385 | 73.8098 | 1.9551 | 3 | 1 |
CC(C)CN(C)CCCN[C@@H](C(N)=O)c1ccccc1 | 650,129,608 | KDBGJOOVAHYMKL-OAHLLOKOSA-N | 277.412 | 1.781 | 0 | 10 | CDAE | null | CC(C)CN(C)CCCN[C@@H](C(N)=O)c1ccccc1 | true | CC(C)CC(C)CCCCC(C(C)C)C1CCCCC1 | c1ccccc1 | 277.412 | 83.3321 | 1.7805 | 3 | 2 |
CN1C[C@H](c2ccc(OCC(F)F)cc2)[C@@H](N)C1 | 2,073,887,936 | FIAAGHZCCYBVMT-NEPJUHHUSA-N | 256.296 | 1.687 | 0 | 10 | CDAE | null | CN1C[C@H](c2ccc(OCC(F)F)cc2)[C@@H](N)C1 | true | CC(C)CCC1CCC(C2CC(C)CC2C)CC1 | c1ccc(C2CCNC2)cc1 | 256.296 | 66.1544 | 1.6868 | 3 | 1 |
COC[C@](C)(N)C(=O)N1CCc2cccc(C)c2C1 | 2,114,792,255 | CIDZLJOGBPVPPC-HNNXBMFYSA-N | 262.353 | 1.244 | 0 | 10 | CDAE | null | COC[C@](C)(N)C(=O)N1CCc2cccc(C)c2C1 | true | CCCC(C)(C)C(C)C1CCC2CCCC(C)C2C1 | c1ccc2c(c1)CCNC2 | 262.353 | 74.7684 | 1.24352 | 3 | 1 |
CO[C@H]1C[C@@H]2C[C@H](N(C)[C@H]3COC[C@H]3OC)C[C@@H]21 | 2,310,812,490 | BBLSNTPYTMCUJI-LQSBQDLSSA-N | 255.358 | 1.146 | 0 | 10 | CDAE | null | CO[C@H]1C[C@@H]2C[C@H](N(C)[C@H]3COC[C@H]3OC)C[C@@H]21 | true | CCC1CC2CC(C(C)C3CCCC3CC)CC12 | C1CC(NC2CC3CCC3C2)CO1 | 255.358 | 68.583 | 1.1455 | 4 | 0 |
CS[C@H]1CC[C@@H](NC(=O)c2ccc3c(n2)OCCO3)C1 | 846,891,970 | KSCAPZNLDKWOIF-ZJUUUORDSA-N | 294.376 | 1.867 | 0 | 10 | CDAE | null | CS[C@H]1CC[C@@H](NC(=O)c2ccc3c(n2)OCCO3)C1 | true | CCC1CCC(CC(C)C2CCC3CCCCC3C2)C1 | O=C(NC1CCCC1)c1ccc2c(n1)OCCO2 | 294.376 | 77.6352 | 1.8667 | 5 | 1 |
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