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(CF)(CF)C(=O)N[C@H]1CCCc2sccc21 | 2,263,500,015 | LYTLUEPZSVVWQM-VIFPVBQESA-N | 274.336 | 1.878 | 0 | 10 | CDAE | null | NC(CF)(CF)C(=O)N[C@H]1CCCc2sccc21 | true | CCC(C)(CC)C(C)CC1CCCC2CCCC21 | c1cc2c(s1)CCCC2 | 274.336 | 67.0091 | 1.8782 | 3 | 2 |
C(NC1CC1)c1nnc(N2[C@H]3CC[C@@H]2[C@H]2CC[C@H]3O2)s1 | 2,198,658,939 | LYTIANPXVMAHOF-WRWGMCAJSA-N | 292.408 | 1.689 | 0 | 10 | CDAE | null | C(NC1CC1)c1nnc(N2[C@@H]3CC[C@H]2[C@H]2CC[C@H]3O2)s1 | false | C1CC1CCC1CCC(C2C3CCC2C2CCC3C2)C1 | C(NC1CC1)c1nnc(N2C3CCC2C2CCC3O2)s1 | 292.408 | 76.9547 | 1.6887 | 6 | 1 |
CC[C@H](C)[C@@H](CO)NC(=O)[C@@H]1CC2(CCCC2)CN1 | 2,136,531,880 | UNKXUUIJXXVRFC-RWMBFGLXSA-N | 268.401 | 1.432 | 0 | 10 | CDAE | null | CC[C@H](C)[C@@H](CO)NC(=O)[C@@H]1CC2(CCCC2)CN1 | true | CCC(C)C(CC)CC(C)C1CCC2(CCCC2)C1 | C1CCC2(C1)CCNC2 | 268.401 | 75.7802 | 1.4319 | 3 | 3 |
Nc1cnc(C(=O)NC[C@]23CCCC[C@H]2OCC3)cn1 | 2,149,119,937 | ABOLKXWQPRFCGE-BXUZGUMPSA-N | 276.34 | 1.138 | 0 | 10 | CDAE | null | Nc1cnc(C(=O)NC[C@]23CCCC[C@H]2OCC3)cn1 | true | CC1CCC(C(C)CCC23CCCCC2CCC3)CC1 | O=C(NCC12CCCCC1OCC2)c1cnccn1 | 276.34 | 74.0356 | 1.1379 | 5 | 2 |
O=C(NC[C@@H]1C[C@@H]1F)[C@H]1[C@H]2C=C[C@@H](CC2)[C@H]1C(=O)O | 2,131,799,921 | JGKGCWSQZVSIMZ-SDONNHMOSA-N | 267.3 | 1.374 | 0 | 10 | CDAE | null | O=C(NC[C@@H]1C[C@@H]1F)[C@@H]1[C@H](C(=O)O)[C@H]2C=C[C@H]1CC2 | false | CC(C)C1C2CCC(CC2)C1C(C)CCC1CC1C | O=C(NCC1CC1)C1CC2C=CC1CC2 | 267.3 | 65.9825 | 1.3736 | 2 | 2 |
Cc1ccc(C(=O)O)c(O[C@@H]2CNC[C@H](F)C2)n1 | 2,219,159,748 | BMJWYWYYNBVTGQ-BDAKNGLRSA-N | 254.261 | 1.167 | 0 | 10 | CDAE | null | Cc1ccc(C(=O)O)c(O[C@@H]2CNC[C@H](F)C2)n1 | true | CC1CCCC(CC2CC(C)CCC2C(C)C)C1 | c1ccc(OC2CCCNC2)nc1 | 254.261 | 62.732 | 1.16702 | 4 | 2 |
CN[C@@H]1CC[C@]2(CCO2)C[C@@H]1N1CCC[C@H](CF)C1 | 2,227,398,158 | NPMDTPOZEWNXFH-KBXIAJHMSA-N | 270.392 | 1.968 | 0 | 10 | CDAE | null | CN[C@@H]1CC[C@]2(CCO2)C[C@@H]1N1CCC[C@H](CF)C1 | true | CCC1CCCC(C2CC3(CCC3)CCC2CC)C1 | C1CCN(C2CCCC3(CCO3)C2)CC1 | 270.392 | 74.0587 | 1.9675 | 3 | 1 |
CCN(C)c1cc(OC[C@H]2CC(F)(F)CN2)ncn1 | 2,271,817,007 | OXLKKJUGZOEUOP-SECBINFHSA-N | 272.299 | 1.309 | 0 | 10 | CDAE | null | CCN(C)c1cc(OC[C@H]2CC(F)(F)CN2)ncn1 | true | CCC(C)C1CCCC(CCC2CCC(C)(C)C2)C1 | c1cc(OCC2CCCN2)ncn1 | 272.299 | 67.8257 | 1.3087 | 5 | 1 |
Cc1cc(F)c(C(=O)N(C)[C@H]2CC[C@@H]2O)cc1F | 1,889,760,061 | JLUFJQOCYCHJPI-RYUDHWBXSA-N | 255.264 | 1.869 | 0 | 10 | CDAE | null | Cc1cc(F)c(C(=O)N(C)[C@H]2CC[C@@H]2O)cc1F | true | CC1CC(C)C(C(C)C(C)C2CCC2C)CC1C | O=C(NC1CCC1)c1ccccc1 | 255.264 | 62.2173 | 1.86852 | 2 | 1 |
COC(=O)[C@@](N)(CO[C@@H]1CC[C@@H]2C[C@@H]21)CC1CC1 | 2,312,135,960 | JJDOFNCVWYOYMX-CZXHOFHRSA-N | 253.342 | 1.472 | 0 | 10 | CDAE | null | COC(=O)[C@@](N)(CO[C@@H]1CC[C@@H]2C[C@@H]21)CC1CC1 | true | CCC(C)C(C)(CCC1CCC2CC12)CC1CC1 | C(COC1CCC2CC21)CC1CC1 | 253.342 | 66.8464 | 1.4721 | 4 | 1 |
CC(C)=CC[C@H](N)C(=O)NCCCc1nnc(C)s1 | 2,095,261,902 | RAOMYZRRFQKRLW-NSHDSACASA-N | 282.413 | 1.579 | 0 | 10 | CDAE | null | CC(C)=CC[C@H](N)C(=O)NCCCc1nnc(C)s1 | true | CC(C)CCC(C)C(C)CCCCC1CCC(C)C1 | c1nncs1 | 282.413 | 78.0001 | 1.57892 | 5 | 2 |
O=C(N[C@@H]1C=CCC1)N[C@@H](C(=O)O)c1ccccc1 | 829,348,523 | UHTULAPJNIZRJX-VXGBXAGGSA-N | 260.293 | 1.83 | 0 | 10 | CDAE | null | O=C(N[C@@H]1C=CCC1)N[C@@H](C(=O)O)c1ccccc1 | true | CC(CC1CCCC1)CC(C(C)C)C1CCCCC1 | O=C(NCc1ccccc1)NC1C=CCC1 | 260.293 | 70.6482 | 1.8301 | 2 | 3 |
CCCN[C@@H]1C[C@H]2C[C@H]1C[C@@H]2N1CCN(C2CC2)CC1 | 2,167,077,563 | CYRQMWBMERDAFD-ABFRBSLYSA-N | 277.456 | 1.933 | 0 | 10 | CDAE | null | CCCN[C@@H]1C[C@H]2C[C@H]1C[C@@H]2N1CCN(C2CC2)CC1 | true | CCCCC1CC2CC1CC2C1CCC(C2CC2)CC1 | C1CC2CC1CC2N1CCN(C2CC2)CC1 | 277.456 | 82.8687 | 1.9331 | 3 | 1 |
N[C@H](CNC(=O)[C@]12CCC[C@H]1CC2)CC(F)(F)F | 2,260,488,460 | OOBUNXYWRFMTMR-QXEWZRGKSA-N | 264.291 | 1.963 | 0 | 10 | CDAE | null | N[C@H](CNC(=O)[C@]12CCC[C@H]1CC2)CC(F)(F)F | true | CC(CCC(C)C12CCCC1CC2)CC(C)(C)C | C1CC2CCC2C1 | 264.291 | 60.6651 | 1.9626 | 2 | 2 |
CCN1CCC(N[C@H]2c3cnn(C)c3CC[C@@H]2F)CC1 | 2,063,116,350 | RWDJGSDJULRHCS-ZFWWWQNUSA-N | 280.391 | 1.819 | 0 | 10 | CDAE | null | CCN1CCC(N[C@H]2c3cnn(C)c3CC[C@@H]2F)CC1 | true | CCC1CCC(CC2C(C)CCC3C(C)CCC32)CC1 | c1n[nH]c2c1C(NC1CCNCC1)CCC2 | 280.391 | 77.4377 | 1.8194 | 4 | 1 |
CCC(CC)(CN)N(C)c1ncnc(Cl)c1C(=O)O | 2,138,423,035 | XQURDZWKULCQAW-UHFFFAOYSA-N | 286.763 | 1.782 | 0 | 10 | CDAE | null | CCC(CC)(CN)N(C)c1ncnc(Cl)c1C(=O)O | true | CCC(CC)(CC)C(C)C1CCCC(C)C1C(C)C | c1cncnc1 | 286.763 | 74.7717 | 1.7819 | 5 | 2 |
CO[C@@H]1CC[C@H]1CN(C)C(=O)[C@H]1C[C@@H]2[C@@H](N)C[C@H]2C1 | 2,333,723,158 | DCJGPTLJXVLBOZ-ZSOGLFGHSA-N | 266.385 | 1.243 | 0 | 10 | CDAE | null | CO[C@@H]1CC[C@H]1CN(C)C(=O)[C@@H]1C[C@@H]2C[C@H](N)[C@H]2C1 | false | CCC1CCC1CC(C)C(C)C1CC2CC(C)C2C1 | O=C(NCC1CCC1)C1CC2CCC2C1 | 266.385 | 73.4544 | 1.2432 | 3 | 1 |
Cn1ncc(CNC(=O)[C@H]2CC23CCCC3)c1C(=O)O | 2,153,703,293 | FYCUNYWYDBIEKR-SNVBAGLBSA-N | 277.324 | 1.315 | 0 | 10 | CDAE | null | Cn1ncc(CNC(=O)[C@H]2CC23CCCC3)c1C(=O)O | true | CC(C)C1C(C)CCC1CCC(C)C1CC12CCCC2 | O=C(NCc1cn[nH]c1)C1CC12CCCC2 | 277.324 | 71.022 | 1.3148 | 4 | 2 |
Cc1cc(CN(C)c2ncc(C(=O)O)cc2N)n(C)n1 | 2,155,342,529 | KUUKYIMVGNXQKJ-UHFFFAOYSA-N | 275.312 | 1.04 | 0 | 10 | CDAE | null | Cc1cc(CN(C)c2ncc(C(=O)O)cc2N)n(C)n1 | true | CC1CC(C)C(CC(C)C2CCC(C(C)C)CC2C)C1 | c1ccc(NCc2ccn[nH]2)nc1 | 275.312 | 75.6607 | 1.04032 | 6 | 2 |
CCOCCOCC(=O)N[C@H](CO)[C@@H](C)c1ccccc1 | 678,471,170 | JETNIPWZBWLLQP-DZGCQCFKSA-N | 295.379 | 1.32 | 0 | 10 | CDAE | null | CCOCCOCC(=O)N[C@H](CO)[C@@H](C)c1ccccc1 | true | CCCCCCCC(C)CC(CC)C(C)C1CCCCC1 | c1ccccc1 | 295.379 | 81.1855 | 1.3203 | 4 | 2 |
C[S@@](=O)(CCC(=O)O)=NC(=O)CCC(F)(F)F | 1,950,990,398 | XOUFNTVSXQQGGB-QGZVFWFLSA-N | 275.248 | 1.428 | 0 | 10 | CDAE | null | C[S@@](=O)(CCC(=O)O)=NC(=O)CCC(F)(F)F | true | CC(C)CCC(C)(C)CC(C)CCC(C)(C)C | 275.248 | 53.9102 | 1.428 | 3 | 1 | |
C[C@H](NC1CC1)C(=O)N(CCC(=O)O)C(C)(C)C | 382,982,402 | URKDFYGIVGHGGS-VIFPVBQESA-N | 256.346 | 1.229 | 0 | 10 | CDAE | null | C[C@H](NC1CC1)C(=O)N(CCC(=O)O)C(C)(C)C | true | CC(C)CCC(C(C)C(C)CC1CC1)C(C)(C)C | C1CC1 | 256.346 | 69.3385 | 1.2287 | 3 | 2 |
CC[C@H]1CO[C@H](CC)CN1[C@]1(CN)CCCOCC1 | 403,953,871 | PZEKGSJGYRWJGW-RRFJBIMHSA-N | 270.417 | 1.774 | 0 | 10 | CDAE | null | CC[C@@H]1CN([C@]2(CN)CCCOCC2)[C@@H](CC)CO1 | false | CCC1CCC(CC)C(C2(CC)CCCCCC2)C1 | C1COCCC(N2CCOCC2)C1 | 270.417 | 77.2714 | 1.7738 | 4 | 1 |
CCN(CC)[C@H]1CCCCN([C@H](CN)c2cnc[nH]2)C1 | 2,204,713,796 | LCSQFGVGSDAOMI-DZGCQCFKSA-N | 279.432 | 1.606 | 0 | 10 | CDAE | null | CCN(CC)[C@H]1CCCCN([C@H](CN)c2cnc[nH]2)C1 | true | CCC(CC)C1CCCCC(C(CC)C2CCCC2)C1 | c1ncc(CN2CCCCCC2)[nH]1 | 279.432 | 82.5161 | 1.6058 | 4 | 2 |
CCN1CC[C@H](NC(=O)[C@H](C)OC)CC(C)(C)C1 | 1,691,808,341 | DHUBKIULYQPCEO-RYUDHWBXSA-N | 256.39 | 1.648 | 0 | 10 | CDAE | null | CCN1CC[C@H](NC(=O)[C@H](C)OC)CC(C)(C)C1 | true | CCC1CCC(CC(C)C(C)CC)CC(C)(C)C1 | C1CCCNCC1 | 256.39 | 73.5307 | 1.648 | 3 | 1 |
C[C@](CN)(C[C@@H]1CCOC1)N1C[C@@H]2C[C@H]1[C@H]1C[C@H]12 | 2,308,719,955 | BPXGWOGJFMCTIY-WCBJTDJXSA-N | 250.386 | 1.471 | 0 | 10 | CDAE | null | C[C@](CN)(C[C@@H]1CCOC1)N1C[C@@H]2C[C@H]1[C@H]1C[C@@H]21 | false | CCC(C)(CC1CCCC1)C1CC2CC1C1CC21 | C1CC(CCN2CC3CC2C2CC32)CO1 | 250.386 | 71.2004 | 1.4706 | 3 | 1 |
COCCCN[C@@H]1CCC[C@@H](NC(=O)c2ccncc2)C1 | 1,690,764,080 | ZBIRWUSZWJDBKI-HUUCEWRRSA-N | 291.395 | 1.749 | 0 | 10 | CDAE | null | COCCCN[C@@H]1CCC[C@@H](NC(=O)c2ccncc2)C1 | true | CCCCCCC1CCCC(CC(C)C2CCCCC2)C1 | O=C(NC1CCCCC1)c1ccncc1 | 291.395 | 82.2429 | 1.7487 | 4 | 2 |
CC(C)(C)OC(=O)NC[C@@H]1C[C@H]1[C@H](O)c1nncs1 | 1,953,768,545 | LTFAKGIRWIPLHP-YIZRAAEISA-N | 285.369 | 1.732 | 0 | 10 | CDAE | null | CC(C)(C)OC(=O)NC[C@@H]1C[C@H]1[C@H](O)c1nncs1 | true | CC(CCC1CC1C(C)C1CCCC1)CC(C)(C)C | c1nnc(CC2CC2)s1 | 285.369 | 70.7025 | 1.7323 | 6 | 2 |
O[C@@H](COCCC[C@H]1CCCN1)CN1CCCCCC1 | 2,149,121,851 | MLACFNUTXPVRAL-HZPDHXFCSA-N | 284.444 | 1.772 | 0 | 10 | CDAE | null | O[C@@H](COCCC[C@H]1CCCN1)CN1CCCCCC1 | true | CC(CCCCCC1CCCC1)CC1CCCCCC1 | C1CCCN(CCCOCCCC2CCCN2)CC1 | 284.444 | 81.9925 | 1.7721 | 4 | 2 |
C[C@@H](CNC(=O)NCC1CC(C2CC2)C1)[C@H](F)C(=O)O | 2,169,292,982 | BCXHZHDSTDQHSD-YPVDUWFGSA-N | 286.347 | 1.781 | 0 | 10 | CDAE | null | C[C@@H](CNC(=O)NCC1CC(C2CC2)C1)[C@H](F)C(=O)O | true | CC(CCC1CC(C2CC2)C1)CCC(C)C(C)C(C)C | C1CC(C2CC2)C1 | 286.347 | 72.0352 | 1.7806 | 2 | 3 |
CCNC(=O)[C@H](C)NC(=O)C1(C2CCC2)CCC1 | 454,309,546 | BSVYSSCXVIZTOM-JTQLQIEISA-N | 252.358 | 1.598 | 0 | 10 | CDAE | null | CCNC(=O)[C@H](C)NC(=O)C1(C2CCC2)CCC1 | true | CCCC(C)C(C)CC(C)C1(C2CCC2)CCC1 | C1CC(C2CCC2)C1 | 252.358 | 69.9134 | 1.5976 | 2 | 2 |
Cc1cc([C@H](N)[C@H](O)[C@@]23CCC[C@@H]2OCC3)nn1C | 2,142,325,649 | CFVMGFFLQYQNES-XDQVBPFNSA-N | 265.357 | 1.048 | 0 | 10 | CDAE | null | Cc1cc([C@H](N)[C@H](O)[C@@]23CCC[C@@H]2OCC3)nn1C | true | CC1CC(C(C)C(C)C23CCCC2CCC3)CC1C | c1cc(CCC23CCCC2OCC3)n[nH]1 | 265.357 | 71.5212 | 1.04842 | 5 | 2 |
c1oc(CO[C@@H]2CN3CCC2CC3)nc1CNC1CC1 | 2,198,002,493 | DMUDVCDRCWOHNY-CQSZACIVSA-N | 277.368 | 1.537 | 0 | 10 | CDAE | null | c1oc(CO[C@@H]2CN3CCC2CC3)nc1CNC1CC1 | true | C1CC1CCC1CCC(CCC2CC3CCC2CC3)C1 | c1oc(COC2CN3CCC2CC3)nc1CNC1CC1 | 277.368 | 74.1057 | 1.5374 | 5 | 1 |
N=c1cc[nH]cc1C(=O)N1CCC[C@H]2OCC[C@@H]2C1 | 2,095,541,391 | SWNYXRIRDULWJG-ZWNOBZJWSA-N | 261.325 | 1.135 | 0 | 10 | CDAE | null | N=c1cc[nH]cc1C(=O)N1CCC[C@H]2OCC[C@@H]2C1 | true | CC1CCCCC1C(C)C1CCCC2CCCC2C1 | N=c1cc[nH]cc1C(=O)N1CCCC2OCCC2C1 | 261.325 | 69.6319 | 1.13527 | 3 | 2 |
CC(C)[C@@H]1N[C@H](C)N([C@@H]2CCOC(C)(C)C2)C1=O | 131,852,907 | MDTXKWLYBHCZNY-TUAOUCFPSA-N | 254.374 | 1.746 | 0 | 10 | CDAE | null | CC(C)[C@@H]1N[C@H](C)N([C@@H]2CCOC(C)(C)C2)C1=O | true | CC(C)C1CC(C)C(C2CCCC(C)(C)C2)C1C | O=C1CNCN1C1CCOCC1 | 254.374 | 71.1227 | 1.7464 | 3 | 1 |
CC(C)(C)[C@@]1(C(=O)O)CCN(C(=O)[C@@]2(C)CCCN2)C1 | 2,178,239,949 | YHSDFRNWYUATCS-CABCVRRESA-N | 282.384 | 1.478 | 0 | 10 | CDAE | null | CC(C)(C)[C@@]1(C(=O)O)CCN(C(=O)[C@@]2(C)CCCN2)C1 | true | CC(C1CCC(C(C)C)(C(C)(C)C)C1)C1(C)CCCC1 | O=C(C1CCCN1)N1CCCC1 | 282.384 | 76.3625 | 1.4779 | 3 | 2 |
NCCO[C@H](CC1[C@@H]2COC[C@@H]12)C1(C(F)(F)F)CC1 | 2,277,407,843 | FSNWLBCZLPRAOH-GARJFASQSA-N | 279.302 | 1.955 | 0 | 10 | CDAE | null | NCCO[C@H](CC1[C@@H]2COC[C@@H]12)C1(C(F)(F)F)CC1 | true | CCCCC(CC1C2CCCC21)C1(C(C)(C)C)CC1 | C1CC1CCC1C2COCC12 | 279.302 | 62.4224 | 1.9553 | 3 | 1 |
CO[C@@H]1CC[C@@H](N(C)C[C@H]2[C@H]3C=C[C@H](C3)[C@H]2CO)C1 | 2,333,405,515 | QGLLNVHEKRLCQM-NHOPFSRNSA-N | 265.397 | 1.916 | 0 | 10 | CDAE | null | CO[C@@H]1CC[C@@H](N(C)C[C@@H]2[C@H](CO)[C@@H]3C=C[C@H]2C3)C1 | false | CCC1CCC(C(C)CC2C3CCC(C3)C2CC)C1 | C1=CC2CC1CC2CNC1CCCC1 | 265.397 | 75.8688 | 1.9163 | 3 | 1 |
O=C(c1cc(F)cc(Cl)c1)N1CC[C@H](O)[C@H](O)CC1 | 2,269,088,865 | WDWQNYSRUWXUMH-TXEJJXNPSA-N | 287.718 | 1.437 | 0 | 10 | CDAE | null | O=C(c1cc(F)cc(Cl)c1)N1CC[C@@H](O)[C@@H](O)CC1 | false | CC1CC(C)CC(C(C)C2CCC(C)C(C)CC2)C1 | O=C(c1ccccc1)N1CCCCCC1 | 287.718 | 68.5611 | 1.4369 | 3 | 2 |
CN[C@H](Cn1nc(OC)ccc1=O)c1ccccc1F | 234,468,930 | GICNPYDRMMWJOF-GFCCVEGCSA-N | 277.299 | 1.352 | 0 | 10 | CDAE | null | CN[C@H](Cn1nc(OC)ccc1=O)c1ccccc1F | true | CCC1CCC(C)C(CC(CC)C2CCCCC2C)C1 | O=c1cccnn1CCc1ccccc1 | 277.299 | 73.2497 | 1.3517 | 5 | 1 |
CC1=CC[C@@](C)(C(=O)N[C@](C)(C(=O)O)C(C)(C)O)CC1 | 2,237,303,232 | BEZCWWABOQWIJQ-HUUCEWRRSA-N | 283.368 | 1.853 | 0 | 10 | CDAE | null | CC1=CC[C@@](C)(C(=O)N[C@](C)(C(=O)O)C(C)(C)O)CC1 | true | CC1CCC(C)(C(C)CC(C)(C(C)C)C(C)(C)C)CC1 | C1=CCCCC1 | 283.368 | 76.1963 | 1.8533 | 3 | 3 |
CC1(C)CCC[C@](O)(CNC(=O)[C@@H]2[C@@H](N)C2(C)C)C1 | 2,136,810,354 | LEMPULITKCECQI-FIXISWKDSA-N | 268.401 | 1.417 | 0 | 10 | CDAE | null | CC1(C)CCC[C@](O)(CNC(=O)[C@@H]2[C@@H](N)C2(C)C)C1 | true | CC(CCC1(C)CCCC(C)(C)C1)C1C(C)C1(C)C | O=C(NCC1CCCCC1)C1CC1 | 268.401 | 75.4549 | 1.4172 | 3 | 3 |
CC1(C)OC[C@H](N)[C@H]1OC(=O)NC1CCSCC1 | 2,254,179,581 | UWKADJRXHZBJQI-VHSXEESVSA-N | 274.386 | 1.113 | 0 | 10 | CDAE | null | CC1(C)OC[C@H](N)[C@H]1OC(=O)NC1CCSCC1 | true | CC(CC1CCCCC1)CC1C(C)CCC1(C)C | O=C(NC1CCSCC1)OC1CCOC1 | 274.386 | 71.7581 | 1.1129 | 5 | 2 |
CN(C[C@@]12CCCC[C@H]1CNC2)C[C@]12C[C@H](CO1)C2 | 1,879,889,091 | QIZCJEBQPYLCSA-YHUYYLMFSA-N | 264.413 | 1.877 | 0 | 10 | CDAE | null | CN(C[C@@]12CCCC[C@H]1CNC2)C[C@]12C[C@H](CO1)C2 | true | CC(CC12CCC(C1)C2)CC12CCCCC1CCC2 | C1CCC2(CNCC34CC(CO3)C4)CNCC2C1 | 264.413 | 76.1647 | 1.877 | 3 | 1 |
CC1CC(C(=O)O)(N2CCC[C@H]2CN2CCCC2)C1 | 2,345,788,169 | GVCPJCHCICWNIN-OWYJLGKBSA-N | 266.385 | 1.8 | 0 | 10 | CDAE | null | CC1CC(C(=O)O)(N2CCC[C@H]2CN2CCCC2)C1 | true | CC1CC(C(C)C)(C2CCCC2CC2CCCC2)C1 | C1CC(N2CCCC2CN2CCCC2)C1 | 266.385 | 74.1668 | 1.7999 | 3 | 1 |
C[C@H](Nc1ncnc2ncccc12)[C@H]1C[C@H]1C(=O)O | 2,127,355,104 | UTFYFHJEFZCTFI-FXBDTBDDSA-N | 258.281 | 1.546 | 0 | 10 | CDAE | null | C[C@H](Nc1ncnc2ncccc12)[C@H]1C[C@H]1C(=O)O | true | CC(C)C1CC1C(C)CC1CCCC2CCCCC21 | c1cnc2ncnc(NCC3CC3)c2c1 | 258.281 | 69.6505 | 1.5459 | 5 | 2 |
NCc1nc(CC(=O)N(C[C@@H]2CCOC2)C2CC2)cs1 | 719,073,545 | CGBULQXBIKPEHJ-JTQLQIEISA-N | 295.408 | 1.172 | 0 | 10 | CDAE | null | NCc1nc(CC(=O)N(C[C@@H]2CCOC2)C2CC2)cs1 | true | CCC1CCC(CC(C)C(CC2CCCC2)C2CC2)C1 | O=C(Cc1cscn1)N(CC1CCOC1)C1CC1 | 295.408 | 77.3704 | 1.1718 | 5 | 1 |
Cc1ccnc(C)c1[C@@H](CN)N(C)CCOC(F)F | 2,138,192,028 | HXYOEZCZJHVHOA-LLVKDONJSA-N | 273.327 | 1.869 | 0 | 10 | CDAE | null | Cc1ccnc(C)c1[C@@H](CN)N(C)CCOC(F)F | true | CCC(C(C)CCCC(C)C)C1C(C)CCCC1C | c1ccncc1 | 273.327 | 70.0924 | 1.86924 | 4 | 1 |
Cn1cnc2ncnc(N3CCC[C@@]4(CC[C@@H]4O)C3)c21 | 2,287,197,215 | ZWJOZVDXSRVWCZ-IINYFYTJSA-N | 273.34 | 1.105 | 0 | 10 | CDAE | null | Cn1cnc2ncnc(N3CCC[C@@]4(CC[C@@H]4O)C3)c21 | true | CC1CCC2CCCC(C3CCCC4(CCC4C)C3)C12 | c1nc(N2CCCC3(CCC3)C2)c2[nH]cnc2n1 | 273.34 | 75.4248 | 1.1046 | 6 | 1 |
COC(=O)C[C@@H](NC(=O)c1sc(C)c(C)c1C)C(=O)O | 2,236,842,364 | VKEZTOHBBWUULP-SECBINFHSA-N | 299.348 | 1.419 | 0 | 10 | CDAE | null | COC(=O)C[C@@H](NC(=O)c1sc(C)c(C)c1C)C(=O)O | true | CCC(C)CC(CC(C)C1CC(C)C(C)C1C)C(C)C | c1ccsc1 | 299.348 | 74.053 | 1.41946 | 5 | 2 |
CC(C)C1(CNC(=O)[C@@H](N)CCN(C)C)CCC1 | 2,071,932,264 | DQLGQAFPJNZSLV-LBPRGKRZSA-N | 255.406 | 1.208 | 0 | 10 | CDAE | null | CC(C)C1(CNC(=O)[C@@H](N)CCN(C)C)CCC1 | true | CC(C)CCC(C)C(C)CCC1(C(C)C)CCC1 | C1CCC1 | 255.406 | 75.2781 | 1.2079 | 3 | 2 |
Cc1ccc(CN(C)[C@]2(C(=O)O)CCOC[C@H]2C)o1 | 2,347,205,775 | WDMJJNGPXDWOPJ-QMTHXVAHSA-N | 267.325 | 1.9 | 0 | 10 | CDAE | null | Cc1ccc(CN(C)[C@]2(C(=O)O)CCOC[C@H]2C)o1 | true | CC1CCC(CC(C)C2(C(C)C)CCCCC2C)C1 | c1coc(CNC2CCOCC2)c1 | 267.325 | 69.8788 | 1.89962 | 4 | 1 |
CCOC1CC(C(=O)NCc2ccc(C(N)=S)cc2)C1 | 2,145,704,579 | FQKJYUDKLXYGRA-UHFFFAOYSA-N | 292.404 | 1.752 | 0 | 10 | CDAE | null | CCOC1CC(C(=O)NCc2ccc(C(N)=S)cc2)C1 | true | CCCC1CC(C(C)CCC2CCC(C(C)C)CC2)C1 | O=C(NCc1ccccc1)C1CCC1 | 292.404 | 82.3141 | 1.7521 | 3 | 2 |
CC(C)Cn1cc(CN2C[C@H](N)CC[C@@H]2C)nn1 | 2,031,864,643 | NRNGKNRHTAPBAE-NWDGAFQWSA-N | 251.378 | 1.246 | 0 | 10 | CDAE | null | CC(C)Cn1cc(CN2C[C@H](N)CC[C@@H]2C)nn1 | true | CC(C)CC1CCC(CC2CC(C)CCC2C)C1 | c1[nH]nnc1CN1CCCCC1 | 251.378 | 71.9414 | 1.2457 | 5 | 1 |
C[C@]1(C(=O)O)CC(=O)N(CCCCC2CCOCC2)C1 | 2,172,386,765 | JZFKGCPJCASRIX-HNNXBMFYSA-N | 283.368 | 1.907 | 0 | 10 | CDAE | null | C[C@]1(C(=O)O)CC(=O)N(CCCCC2CCOCC2)C1 | true | CC1CC(C)(C(C)C)CC1CCCCC1CCCCC1 | O=C1CCCN1CCCCC1CCOCC1 | 283.368 | 74.3338 | 1.9065 | 3 | 1 |
O=C(c1cncnc1)N1CC[C@@H](CCNCC2CCC2)C1 | 1,272,411,143 | XQEMGSPTOIXVSQ-CQSZACIVSA-N | 288.395 | 1.719 | 0 | 10 | CDAE | null | O=C(c1cncnc1)N1CC[C@@H](CCNCC2CCC2)C1 | true | CC(C1CCCCC1)C1CCC(CCCCC2CCC2)C1 | O=C(c1cncnc1)N1CCC(CCNCC2CCC2)C1 | 288.395 | 80.8702 | 1.7185 | 4 | 1 |
CN=c1[nH]c(CN2CC(C)(C)CC[C@H]2CO)c(C)s1 | 2,116,089,287 | IJYNZTJZKODWBW-NSHDSACASA-N | 283.441 | 1.898 | 0 | 10 | CDAE | null | CN=c1[nH]c(CN2CC(C)(C)CC[C@H]2CO)c(C)s1 | true | CCC1CC(C)C(CC2CC(C)(C)CCC2CC)C1 | N=c1[nH]c(CN2CCCCC2)cs1 | 283.441 | 79.1925 | 1.89802 | 4 | 2 |
CCC=CCNC(=O)NC(=O)CCCCCC(=O)O | 2,097,348,345 | PEWKBGWCCRJNHG-UHFFFAOYSA-N | 270.329 | 1.814 | 0 | 10 | CDAE | null | CCC=CCNC(=O)NC(=O)CCCCCC(=O)O | true | CCCCCCC(C)CC(C)CCCCCC(C)C | 270.329 | 71.6932 | 1.8135 | 3 | 3 | |
Cc1noc(C)c1C(=O)NC[C@H](O)Cc1ccc(F)cc1 | 899,321,869 | TZGHMIYFPSRTCM-CYBMUJFWSA-N | 292.31 | 1.764 | 0 | 10 | CDAE | null | Cc1noc(C)c1C(=O)NC[C@H](O)Cc1ccc(F)cc1 | true | CC1CCC(CC(C)CCC(C)C2C(C)CCC2C)CC1 | O=C(NCCCc1ccccc1)c1cnoc1 | 292.31 | 74.421 | 1.76394 | 4 | 2 |
Cc1ccc(S(=O)(=O)N[C@H]2CCCC[C@H]2C)c(NN)n1 | 2,202,418,166 | DDUWIGMXOCCFML-KOLCDFICSA-N | 298.412 | 1.533 | 0 | 10 | CDAE | null | Cc1ccc(S(=O)(=O)N[C@H]2CCCC[C@H]2C)c(NN)n1 | true | CCC1CC(C)CCC1C(C)(C)CC1CCCCC1C | O=S(=O)(NC1CCCCC1)c1cccnc1 | 298.412 | 78.5256 | 1.53262 | 5 | 3 |
CC1(C)C[C@]1(C)NS(=O)(=O)c1ccsc1CN | 705,373,805 | ZQJXZMYXMIWCMB-NSHDSACASA-N | 274.411 | 1.674 | 0 | 10 | CDAE | null | CC1(C)C[C@]1(C)NS(=O)(=O)c1ccsc1CN | true | CCC1CCCC1C(C)(C)CC1(C)CC1(C)C | O=S(=O)(NC1CC1)c1ccsc1 | 274.411 | 69.3349 | 1.6737 | 4 | 2 |
O[C@H](c1cnn(C(F)(F)F)c1)C1CC2(CCNC2)C1 | 2,118,537,802 | MLFDJORVELOTGK-JZQLECPJSA-N | 275.274 | 1.783 | 0 | 10 | CDAE | null | O[C@H](c1cnn(C(F)(F)F)c1)C1CC2(CCNC2)C1 | true | CC(C1CCC(C(C)(C)C)C1)C1CC2(CCCC2)C1 | c1n[nH]cc1CC1CC2(CCNC2)C1 | 275.274 | 61.1285 | 1.7825 | 4 | 2 |
N[C@H](C[C@H]1CCc2ccccc2C1)Cn1cnnn1 | 2,121,893,055 | MLEJYBZZNKUEMD-SMDDNHRTSA-N | 257.341 | 1.196 | 0 | 10 | CDAE | null | N[C@H](C[C@H]1CCc2ccccc2C1)Cn1cnnn1 | true | CC(CC1CCCC1)CC1CCC2CCCCC2C1 | c1ccc2c(c1)CCC(CCCn1cnnn1)C2 | 257.341 | 72.3664 | 1.1956 | 5 | 1 |
NC[C@@H](CCC1CC1)N1CCC(n2ccnn2)CC1 | 2,114,245,226 | WTKKRLKRZPSJKS-CQSZACIVSA-N | 263.389 | 1.433 | 0 | 10 | CDAE | null | NC[C@@H](CCC1CC1)N1CCC(n2ccnn2)CC1 | true | CCC(CCC1CC1)C1CCC(C2CCCC2)CC1 | c1cn(C2CCN(CCCC3CC3)CC2)nn1 | 263.389 | 74.6664 | 1.4325 | 5 | 1 |
COC[C@@H]1CC[C@H](N(C)C[C@@]2(C)CCOC2)CC1=O | 2,127,298,654 | SPZBLBZHWYAJQZ-KCQAQPDRSA-N | 269.385 | 1.729 | 0 | 10 | CDAE | null | COC[C@@H]1CC[C@H](N(C)C[C@@]2(C)CCOC2)CC1=O | true | CCCC1CCC(C(C)CC2(C)CCCC2)CC1C | O=C1CCCC(NCC2CCOC2)C1 | 269.385 | 74.185 | 1.729 | 4 | 0 |
Cc1ccccc1Cc1nc(CN2C[C@@H]3[C@@H](CO)[C@@H]3C2)no1 | 644,714,449 | KIVOUKIHYAFGNW-FICVDOATSA-N | 299.374 | 1.639 | 0 | 10 | CDAE | null | Cc1ccccc1Cc1nc(CN2C[C@@H]3[C@@H](CO)[C@@H]3C2)no1 | true | CCC1C2CC(CC3CCC(CC4CCCCC4C)C3)CC12 | c1ccc(Cc2nc(CN3CC4CC4C3)no2)cc1 | 299.374 | 81.1158 | 1.63892 | 5 | 1 |
COC[C@@]1(c2nc3cc4nc[nH]c4cc3[nH]2)CCNC1 | 2,285,989,450 | KDEGETWWZBUAQF-CQSZACIVSA-N | 271.324 | 1.317 | 0 | 10 | CDAE | null | COC[C@@]1(c2nc3cc4nc[nH]c4cc3[nH]2)CCNC1 | true | CCCC1(C2CC3CC4CCCC4CC3C2)CCCC1 | c1nc2cc3nc(C4CCNC4)[nH]c3cc2[nH]1 | 271.324 | 76.7861 | 1.3167 | 4 | 3 |
C[C@H](C(=O)N[C@H]1CCC[C@H](C(N)=O)C1)c1cccnc1 | 175,097,410 | BCMIVSOMQINJMI-GVXVVHGQSA-N | 275.352 | 1.345 | 0 | 10 | CDAE | null | C[C@H](C(=O)N[C@H]1CCC[C@H](C(N)=O)C1)c1cccnc1 | true | CC(C)C1CCCC(CC(C)C(C)C2CCCCC2)C1 | O=C(Cc1cccnc1)NC1CCCCC1 | 275.352 | 75.7351 | 1.3454 | 3 | 2 |
CC[C@@H]1NC(=O)[C@@H](C)N([C@@H](CC2CC2)C2CC2)C1=O | 2,343,638,219 | ZWXZWJLXKFPPCH-ICCXJUOJSA-N | 264.369 | 1.691 | 0 | 10 | CDAE | null | CC[C@@H]1NC(=O)[C@@H](C)N([C@@H](CC2CC2)C2CC2)C1=O | true | CCC1CC(C)C(C)C(C(CC2CC2)C2CC2)C1C | O=C1CN(C(CC2CC2)C2CC2)C(=O)CN1 | 264.369 | 72.3827 | 1.6906 | 2 | 1 |
COC[C@@H]1C[C@@H]1CC(=O)[C@@H](O)[C@@]1(C)CCCCN1 | 2,318,845,240 | CBNNMOAGAIQKHU-ZMJPVWNMSA-N | 255.358 | 1.121 | 0 | 10 | CDAE | null | COC[C@@H]1C[C@@H]1CC(=O)[C@@H](O)[C@@]1(C)CCCCN1 | true | CCCC1CC1CC(C)C(C)C1(C)CCCCC1 | O=C(CC1CC1)CC1CCCCN1 | 255.358 | 69.3625 | 1.1212 | 4 | 2 |
CCc1cc([C@H](O)[C@@](C)(N)c2ccccc2)n(C)n1 | 1,877,137,375 | ROJVIMCCDKKLOP-GJZGRUSLSA-N | 259.353 | 1.89 | 0 | 10 | CDAE | null | CCc1cc([C@H](O)[C@@](C)(N)c2ccccc2)n(C)n1 | true | CCC1CC(C)C(C(C)C(C)(C)C2CCCCC2)C1 | c1ccc(CCc2ccn[nH]2)cc1 | 259.353 | 75.5272 | 1.89 | 4 | 2 |
CNCc1nccnc1N(C)Cc1nc(C)sc1C | 2,104,248,031 | BTFUBJHTMADESP-UHFFFAOYSA-N | 277.397 | 1.906 | 0 | 10 | CDAE | null | CNCc1nccnc1N(C)Cc1nc(C)sc1C | true | CCCC1CCCCC1C(C)CC1CC(C)CC1C | c1cnc(NCc2cscn2)cn1 | 277.397 | 78.4907 | 1.90574 | 6 | 1 |
CCc1noc(CN(C)[C@@H]2C[C@@H]3CC[C@H](C2)N3)n1 | 2,041,687,674 | CSVAJWPRDREAFT-URLYPYJESA-N | 250.346 | 1.347 | 0 | 10 | CDAE | null | CCc1noc(CN(C)[C@H]2C[C@H]3CC[C@@H](C2)N3)n1 | false | CCC1CCC(CC(C)C2CC3CCC(C3)C2)C1 | c1noc(CNC2CC3CCC(C2)N3)n1 | 250.346 | 68.1107 | 1.3468 | 5 | 1 |
CN[C@@H]1CCC[C@H](N(C)[C@@](C)(CO)COC)C1(C)C | 2,116,410,738 | OMPDBJKOWLWJQJ-IPYPFGDCSA-N | 272.433 | 1.482 | 0 | 10 | CDAE | null | CN[C@@H]1CCC[C@H](N(C)[C@@](C)(CO)COC)C1(C)C | true | CCCC(C)(CC)C(C)C1CCCC(CC)C1(C)C | C1CCCCC1 | 272.433 | 79.3975 | 1.4823 | 4 | 2 |
CCc1nocc1CNCc1nc([C@@H](C)OC)no1 | 2,113,368,176 | GRGKXDHTMQETKH-MRVPVSSYSA-N | 266.301 | 1.617 | 0 | 10 | CDAE | null | CCc1nocc1CNCc1nc([C@@H](C)OC)no1 | true | CCC(C)C1CCC(CCCC2CCCC2CC)C1 | c1noc(CNCc2cnoc2)n1 | 266.301 | 66.1467 | 1.6172 | 7 | 1 |
C[C@H](NC(=O)c1cc2c(nc1O)CCOC2)[C@@H]1CCOC1 | 1,412,082,104 | ZMICQJHESOFQOW-VHSXEESVSA-N | 292.335 | 1.015 | 0 | 10 | CDAE | null | C[C@H](NC(=O)c1cc2c(nc1O)CCOC2)[C@@H]1CCOC1 | true | CC(CC(C)C1CC2CCCCC2CC1C)C1CCCC1 | O=C(NCC1CCOC1)c1cnc2c(c1)COCC2 | 292.335 | 75.116 | 1.0147 | 5 | 2 |
O=C(c1cnccn1)N1CCCCC[C@@H](NCCCF)C1 | 1,692,313,808 | WYPXLEMOUKIARZ-CYBMUJFWSA-N | 294.374 | 1.811 | 0 | 10 | CDAE | null | O=C(c1cnccn1)N1CCCCC[C@@H](NCCCF)C1 | true | CCCCCC1CCCCCC(C(C)C2CCCCC2)C1 | O=C(c1cnccn1)N1CCCCCCC1 | 294.374 | 78.7862 | 1.8106 | 4 | 1 |
O=C(CCCn1ccnc1)N[C@@H]1C[C@@H](O)c2ccccc21 | 527,534,788 | IMLLYWAZEPSVPV-HUUCEWRRSA-N | 285.347 | 1.958 | 0 | 10 | CDAE | null | O=C(CCCn1ccnc1)N[C@@H]1C[C@@H](O)c2ccccc21 | true | CC(CCCC1CCCC1)CC1CC(C)C2CCCCC12 | O=C(CCCn1ccnc1)NC1CCc2ccccc21 | 285.347 | 78.3635 | 1.9579 | 4 | 2 |
CN(C)C1(C)CCN([C@@H]2[C@@H]3C[C@H]4[C@H](CN[C@H]42)C3)CC1 | 709,909,275 | IGADHAAWWJDYNI-BTFPBAQTSA-N | 263.429 | 1.399 | 0 | 10 | CDAE | null | CN(C)C1(C)CCN([C@@H]2[C@H]3C[C@H]4CN[C@@H]2[C@H]4C3)CC1 | false | CC(C)C1(C)CCC(C2C3CC4CCC2C4C3)CC1 | C1CCN(C2C3CC4CNC2C4C3)CC1 | 263.429 | 78.1817 | 1.3989 | 3 | 1 |
C[C@H](NC/C=C\Cl)[C@@H](C)NC(=O)c1cnn2c1CCC2 | 1,440,792,658 | GYUWNOLZIRVIPF-LQKZOZGNSA-N | 296.802 | 1.678 | 0 | 10 | CDAE | null | C[C@H](NC/C=C\Cl)[C@@H](C)NC(=O)c1cnn2c1CCC2 | true | CCCCCC(C)C(C)CC(C)C1CCC2CCCC21 | c1cc2n(n1)CCC2 | 296.802 | 79.9339 | 1.6782 | 4 | 2 |
Cc1nn(C)cc1CN(C)[C@@H]1CCCNC1(C)C | 2,068,192,299 | FXCYQIIUGTZIGQ-CYBMUJFWSA-N | 250.39 | 1.691 | 0 | 10 | CDAE | null | Cc1nn(C)cc1CN(C)[C@@H]1CCCNC1(C)C | true | CC1CC(C)C(CC(C)C2CCCCC2(C)C)C1 | c1n[nH]cc1CNC1CCCNC1 | 250.39 | 74.5157 | 1.69092 | 4 | 1 |
CC[C@]12CO[C@](c3nnc(CN)n3C(C)C)(C1)C2 | 2,084,449,391 | WWPHNUOYPSXWAV-BETUJISGSA-N | 250.346 | 1.733 | 0 | 10 | CDAE | null | CC[C@]12CO[C@](c3nnc(CN)n3C(C)C)(C1)C2 | true | CCC1CCC(C23CCC(CC)(C2)C3)C1C(C)C | c1nnc(C23CC(CO2)C3)[nH]1 | 250.346 | 67.8864 | 1.7334 | 5 | 1 |
Cc1ccc(C(=O)N2CCN(C)[C@@H]3CC[C@@H]32)c(O)c1 | 2,112,092,914 | SUUMOWASTKSYPM-OLZOCXBDSA-N | 260.337 | 1.619 | 0 | 10 | CDAE | null | Cc1ccc(C(=O)N2CCN(C)[C@@H]3CC[C@@H]32)c(O)c1 | true | CC1CCC(C(C)C2CCC(C)C3CCC32)C(C)C1 | O=C(c1ccccc1)N1CCNC2CCC21 | 260.337 | 73.3203 | 1.61922 | 3 | 1 |
CC(C)CC[C@](C)(NC[C@@H]1OCC[C@H]1F)C(=O)O | 2,324,623,839 | ADEDJGLTRRMDCD-MDZLAQPJSA-N | 261.337 | 1.983 | 0 | 10 | CDAE | null | CC(C)CC[C@](C)(NC[C@@H]1OCC[C@H]1F)C(=O)O | true | CC(C)CCC(C)(CCC1CCCC1C)C(C)C | C1CCOC1 | 261.337 | 67.3685 | 1.9825 | 3 | 2 |
CC(C)[C@H]1C[C@H](N(C)C[C@@H]2C[C@H](N)[C@H]3C[C@H]32)CO1 | 2,309,196,680 | RILMKCOLYQQZFF-WCBJTDJXSA-N | 252.402 | 1.715 | 0 | 10 | CDAE | null | CC(C)[C@H]1C[C@H](N(C)C[C@@H]2C[C@H](N)[C@H]3C[C@@H]23)CO1 | false | CC(C)C1CCC(C(C)CC2CC(C)C3CC23)C1 | C1CC(NCC2CCC3CC23)CO1 | 252.402 | 73.2924 | 1.715 | 3 | 1 |
C[C@H](O[C@@H]1[C@@H]2CCN[C@@H]2C1(C)C)C(=O)N1CCCC1 | 2,121,684,238 | HRCIOVBIIXKXFQ-QNWHQSFQSA-N | 266.385 | 1.4 | 0 | 10 | CDAE | null | C[C@H](O[C@@H]1[C@@H]2CCN[C@@H]2C1(C)C)C(=O)N1CCCC1 | true | CC(CC1C2CCCC2C1(C)C)C(C)C1CCCC1 | O=C(COC1CC2NCCC21)N1CCCC1 | 266.385 | 73.8277 | 1.4004 | 3 | 1 |
FC(F)[C@@H]1CCCN(CC[C@H]2CNCCOC2)C1 | 2,080,249,175 | KIAVSOXLKFPJOY-NWDGAFQWSA-N | 262.344 | 1.59 | 0 | 10 | CDAE | null | FC(F)[C@@H]1CCCN(CC[C@H]2CNCCOC2)C1 | true | CC(C)C1CCCC(CCC2CCCCCC2)C1 | C1CCN(CCC2CNCCOC2)CC1 | 262.344 | 66.9637 | 1.5896 | 3 | 1 |
C[C@@H](N)c1cnc(N2CC[C@@H](O)[C@H]2C2CC2)s1 | 1,908,849,170 | HVSCAEHXNFZOAC-BCMRRPTOSA-N | 253.371 | 1.512 | 0 | 10 | CDAE | null | C[C@@H](N)c1cnc(N2CC[C@@H](O)[C@H]2C2CC2)s1 | true | CC(C)C1CCC(C2CCC(C)C2C2CC2)C1 | c1csc(N2CCCC2C2CC2)n1 | 253.371 | 69.1982 | 1.5124 | 5 | 2 |
CCOC(=O)c1csc(NC[C@H]2CCC[C@H]2O)n1 | 294,594,402 | ZKXBCYSTWANFAY-PSASIEDQSA-N | 270.354 | 1.893 | 0 | 10 | CDAE | null | CCOC(=O)c1csc(NC[C@H]2CCC[C@H]2O)n1 | true | CCCC(C)C1CCC(CCC2CCCC2C)C1 | c1csc(NCC2CCCC2)n1 | 270.354 | 69.908 | 1.8927 | 6 | 2 |
Cc1cc(N)cc(-c2nnnn2C[C@H]2CCO[C@@H]2C)c1 | 235,683,851 | DIPXVEZOSSBLNI-GHMZBOCLSA-N | 273.34 | 1.656 | 0 | 10 | CDAE | null | Cc1cc(N)cc(-c2nnnn2C[C@H]2CCO[C@@H]2C)c1 | true | CC1CC(C)CC(C2CCCC2CC2CCCC2C)C1 | c1ccc(-c2nnnn2CC2CCOC2)cc1 | 273.34 | 75.9234 | 1.65572 | 6 | 1 |
C[C@@H]1CNCCCN1C(=O)[C@@H]1OC[C@@H]2CCCC[C@H]21 | 2,224,938,909 | FVSHIPHVNXRRSI-XJFOESAGSA-N | 266.385 | 1.402 | 0 | 10 | CDAE | null | C[C@@H]1CNCCCN1C(=O)[C@@H]1OC[C@@H]2CCCC[C@H]21 | true | CC1CCCCCC1C(C)C1CCC2CCCCC21 | O=C(C1OCC2CCCCC21)N1CCCNCC1 | 266.385 | 73.8497 | 1.402 | 3 | 1 |
COCC(COC)C[C@]1(OCCCN)CCOC[C@H]1F | 2,294,114,318 | PVLOLMKJGIEVEZ-ZIAGYGMSSA-N | 293.379 | 1.148 | 0 | 10 | CDAE | null | COCC(COC)C[C@]1(OCCCN)CCOC[C@H]1F | true | CCCCCC1(CC(CCC)CCC)CCCCC1C | C1CCOCC1 | 293.379 | 74.5454 | 1.1481 | 5 | 1 |
CCN(C)[C@@H]1CCN(C2CC(N)(C(F)(F)F)C2)C1 | 2,318,064,220 | MRNNJTBUXWAYRQ-KPPDAEKUSA-N | 265.323 | 1.435 | 0 | 10 | CDAE | null | CCN(C)[C@@H]1CCN(C2CC(N)(C(F)(F)F)C2)C1 | true | CCC(C)C1CCC(C2CC(C)(C(C)(C)C)C2)C1 | C1CC(N2CCCC2)C1 | 265.323 | 64.2774 | 1.4346 | 3 | 1 |
COC[C@@H]1C[C@H](O)[C@H](N[C@@H]2CCN(C3CCCC3)C2)C1 | 2,173,091,285 | YOOPDEKUYSQIIX-XNISGKROSA-N | 282.428 | 1.379 | 0 | 10 | CDAE | null | COC[C@@H]1C[C@H](O)[C@H](N[C@@H]2CCN(C3CCCC3)C2)C1 | true | CCCC1CC(C)C(CC2CCC(C3CCCC3)C2)C1 | C1CCC(NC2CCN(C3CCCC3)C2)C1 | 282.428 | 79.7645 | 1.3788 | 4 | 2 |
CCCNCCCS(=O)(=O)N1CC[C@H]2C=C[C@H]1C2 | 2,078,712,836 | UJSYKNTYASXIQQ-OLZOCXBDSA-N | 272.414 | 1.356 | 0 | 10 | CDAE | null | CCCNCCCS(=O)(=O)N1CC[C@H]2C=C[C@H]1C2 | true | CCCCCCCC(C)(C)C1CCC2CCC1C2 | C1=CC2CC1CCN2 | 272.414 | 73.9225 | 1.3563 | 3 | 1 |
Cc1oc(C)c(C(=O)N[C@H](C(=O)O)C(C)(C)O)c1C | 2,131,483,139 | JYVNQYFAJWFCKG-SNVBAGLBSA-N | 269.297 | 1.159 | 0 | 10 | CDAE | null | Cc1oc(C)c(C(=O)N[C@H](C(=O)O)C(C)(C)O)c1C | true | CC(C)C(CC(C)C1C(C)CC(C)C1C)C(C)(C)C | c1ccoc1 | 269.297 | 68.1068 | 1.15876 | 4 | 3 |
NCC1(N2C[C@@H]3CCO[C@@H]3C2)C[C@@H]2CC[C@H](C1)S2 | 2,051,982,339 | AGEFYRUKBGLDOM-UKIXVXPJSA-N | 268.426 | 1.463 | 0 | 10 | CDAE | null | NCC1(N2C[C@@H]3CCO[C@@H]3C2)C[C@H]2CC[C@@H](C1)S2 | false | CCC1(C2CC3CCCC3C2)CC2CCC(C2)C1 | C1CC2CN(C3CC4CCC(C3)S4)CC2O1 | 268.426 | 74.8404 | 1.4626 | 4 | 1 |
Cc1[nH]c(=N)ccc1C(=O)N(C)C1[C@@H]2[C@@H]3C[C@H]4[C@@H]1[C@H]4[C@@H]32 | 2,208,398,668 | PZKFZMOCJASJEJ-BHVHDYCFSA-N | 269.348 | 1.385 | 0 | 10 | CDAE | null | Cc1[nH]c(=N)ccc1C(=O)N(C)C1[C@@H]2[C@@H]3C[C@H]4[C@@H]1[C@H]4[C@@H]32 | true | CC1CCC(C(C)C(C)C2C3C4CC5C2C5C43)C(C)C1 | N=c1ccc(C(=O)NC2C3C4CC5C2C5C43)c[nH]1 | 269.348 | 72.8229 | 1.38489 | 2 | 2 |
C[C@@H]1CC[C@H]([C@@H](N)CN(C[C@@H]2CCOC2)C2CC2)O1 | 2,116,055,964 | WFVAKKYNANDQHI-PAPYEOQZSA-N | 268.401 | 1.382 | 0 | 10 | CDAE | null | C[C@@H]1CC[C@H]([C@@H](N)CN(C[C@@H]2CCOC2)C2CC2)O1 | true | CC1CCC(C(C)CC(CC2CCCC2)C2CC2)C1 | C1COC(CCN(CC2CCOC2)C2CC2)C1 | 268.401 | 75.0654 | 1.3821 | 4 | 1 |
C[C@H]1CN[C@H](C)C[C@@H]1N1CC[C@@]2(O)CCCC[C@H]2C1 | 2,332,362,957 | SWKZJQIAMYIIJS-QRJUGERDSA-N | 266.429 | 2 | 0 | 10 | CDAE | null | C[C@@H]1C[C@H](N2CC[C@@]3(O)CCCC[C@H]3C2)[C@@H](C)CN1 | false | CC1CCC(C)C(C2CCC3(C)CCCCC3C2)C1 | C1CCC2CN(C3CCNCC3)CCC2C1 | 266.429 | 78.1315 | 1.9999 | 3 | 2 |
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