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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
NCc1ccc(C(=O)N2C[C@H](O)C[C@@H]3CCCC[C@H]32)o1 | 2,208,700,430 | UCNNYGRAAMEXNZ-DMDPSCGWSA-N | 278.352 | 1.504 | 0 | 10 | CDAE | null | NCc1ccc(C(=O)N2C[C@H](O)C[C@@H]3CCCC[C@H]32)o1 | true | CCC1CCC(C(C)C2CC(C)CC3CCCCC32)C1 | O=C(c1ccco1)N1CCCC2CCCCC21 | 278.352 | 74.0057 | 1.5039 | 4 | 2 |
N=C(N)c1ncccc1N1CCC[C@@]2(CCOC2)C1 | 2,114,701,013 | SLUWRMOJUGFYKE-CQSZACIVSA-N | 260.341 | 1.373 | 0 | 10 | CDAE | null | N=C(N)c1ncccc1N1CCC[C@@]2(CCOC2)C1 | true | CC(C)C1CCCCC1C1CCCC2(CCCC2)C1 | c1cncc(N2CCCC3(CCOC3)C2)c1 | 260.341 | 74.5691 | 1.37257 | 4 | 2 |
CC(C)(COCc1ccccc1)NC(=O)CC1CNC1 | 390,050,054 | QSBHYEZPTVORME-UHFFFAOYSA-N | 276.38 | 1.708 | 0 | 10 | CDAE | null | CC(C)(COCc1ccccc1)NC(=O)CC1CNC1 | true | CC(CC1CCC1)CC(C)(C)CCCC1CCCCC1 | O=C(CC1CNC1)NCCOCc1ccccc1 | 276.38 | 79.2964 | 1.7075 | 3 | 2 |
CN[C@@H](COCC[S@](C)=O)Cc1ccccc1 | 2,253,369,954 | OHYDKPFKVMIODA-DYVFJYSZSA-N | 255.383 | 1.212 | 0 | 10 | CDAE | null | CN[C@@H](COCC[S@](C)=O)Cc1ccccc1 | true | CCC(CCCCC(C)C)CC1CCCCC1 | c1ccccc1 | 255.383 | 72.7461 | 1.2122 | 3 | 1 |
CS[C@@H]1CC[C@H]1NC(=O)C[C@H](CN)C(F)(F)F | 2,009,737,424 | IIJHFLRXKDBKEN-BWZBUEFSSA-N | 270.32 | 1.524 | 0 | 10 | CDAE | null | CS[C@@H]1CC[C@H]1NC(=O)C[C@H](CN)C(F)(F)F | true | CCC1CCC1CC(C)CC(CC)C(C)(C)C | C1CCC1 | 270.32 | 61.6841 | 1.5239 | 3 | 2 |
CO[C@](C)(CNCC[C@H](N)C(F)(F)F)C1CC1 | 698,986,647 | FDAOYZJVICORKA-VHSXEESVSA-N | 254.296 | 1.671 | 0 | 10 | CDAE | null | CO[C@](C)(CNCC[C@H](N)C(F)(F)F)C1CC1 | true | CCC(C)(CCCCC(C)C(C)(C)C)C1CC1 | C1CC1 | 254.296 | 59.6551 | 1.6708 | 3 | 2 |
CCN(CCC(=O)O)C(=O)N1C[C@@H](OC)CC(F)(F)C1 | 2,185,164,800 | SXVVPFNLVAAKMW-VIFPVBQESA-N | 294.298 | 1.259 | 0 | 10 | CDAE | null | CCN(CCC(=O)O)C(=O)N1C[C@@H](OC)CC(F)(F)C1 | true | CCC1CC(C(C)C(CC)CCC(C)C)CC(C)(C)C1 | C1CCNCC1 | 294.298 | 66.8298 | 1.259 | 3 | 1 |
CN(C[C@@]1(C)COCCO1)C[C@@]1(C(C)(C)C)CCNC1 | 2,178,244,451 | LDYDPWQEGUVFKY-JKSUJKDBSA-N | 284.444 | 1.75 | 0 | 10 | CDAE | null | CN(C[C@@]1(C)COCCO1)C[C@@]1(C(C)(C)C)CCNC1 | true | CC(CC1(C)CCCCC1)CC1(C(C)(C)C)CCCC1 | C1CC(CNCC2COCCO2)CN1 | 284.444 | 82.0477 | 1.7495 | 4 | 1 |
Cc1ccc(N2CCOC[C@@H]2[C@H]2CCOC2)c(C=O)n1 | 2,287,023,806 | XDUANJUREHRZLK-SWLSCSKDSA-N | 276.336 | 1.444 | 0 | 10 | CDAE | null | Cc1ccc(N2CCOC[C@@H]2[C@H]2CCOC2)c(C=O)n1 | true | CCC1CC(C)CCC1C1CCCCC1C1CCCC1 | c1cncc(N2CCOCC2C2CCOC2)c1 | 276.336 | 75.2405 | 1.44422 | 5 | 0 |
CC(C)=CC[C@H](N)C(=O)N(C)[C@H]1CC[C@@H](C)OC1 | 719,540,952 | VWYJDKVEMHKTMO-AGIUHOORSA-N | 254.374 | 1.696 | 0 | 10 | CDAE | null | CC(C)=CC[C@H](N)C(=O)N(C)[C@H]1CC[C@@H](C)OC1 | true | CC(C)CCC(C)C(C)C(C)C1CCC(C)CC1 | C1CCOCC1 | 254.374 | 73.2294 | 1.6959 | 3 | 1 |
C1CC(c2n[nH]c(=N[C@@H]3[C@H]4CCOC[C@@H]43)s2)CCO1 | 2,140,098,246 | TVNDHZSKFQYESW-GARJFASQSA-N | 281.381 | 1.301 | 0 | 10 | CDAE | null | C1CC(c2n[nH]c(=N[C@@H]3[C@H]4CCOC[C@@H]43)s2)CCO1 | true | C1CCC(C2CCC(CC3C4CCCCC43)C2)CC1 | C1CC(c2n[nH]c(=NC3C4CCOCC43)s2)CCO1 | 281.381 | 71.0257 | 1.3008 | 5 | 1 |
CS[C@@H](CN=c1[nH]c(C)ncc1C(=O)O)C1CC1 | 2,217,834,960 | PCZSPWWTIGRPND-JTQLQIEISA-N | 267.354 | 1.459 | 0 | 10 | CDAE | null | CS[C@@H](CN=c1[nH]c(C)ncc1C(=O)O)C1CC1 | true | CCC(CCC1CC(C)CCC1C(C)C)C1CC1 | c1cc(=NCCC2CC2)[nH]cn1 | 267.354 | 70.741 | 1.45862 | 4 | 2 |
COC(=O)CC(=O)N[C@@H](C)C[C@@H](C)C(F)(F)F | 2,008,560,528 | SNKOGUJRIYKITA-RQJHMYQMSA-N | 255.236 | 1.643 | 0 | 10 | CDAE | null | COC(=O)CC(=O)N[C@@H](C)C[C@@H](C)C(F)(F)F | true | CCC(C)CC(C)CC(C)CC(C)C(C)(C)C | 255.236 | 54.0737 | 1.6427 | 3 | 1 | |
CN(C(=O)COc1ccc(F)cc1F)C1(C(=O)O)CC1 | 720,105,463 | PBSWYZMYMGDYPD-UHFFFAOYSA-N | 285.246 | 1.419 | 0 | 10 | CDAE | null | CN(C(=O)COc1ccc(F)cc1F)C1(C(=O)O)CC1 | true | CC1CCC(CCC(C)C(C)C2(C(C)C)CC2)C(C)C1 | O=C(COc1ccccc1)NC1CC1 | 285.246 | 64.2238 | 1.4192 | 3 | 1 |
Cc1ccccc1NC(=O)c1ccnc2[nH]nnc12 | 339,229,169 | CWMJJGXPQTVOQA-UHFFFAOYSA-N | 253.265 | 1.914 | 0 | 10 | CDAE | null | Cc1ccccc1NC(=O)c1ccnc2[nH]nnc12 | true | CC1CCCCC1CC(C)C1CCCC2CCCC21 | O=C(Nc1ccccc1)c1ccnc2[nH]nnc12 | 253.265 | 70.8159 | 1.91362 | 4 | 2 |
COCCOCCN(C)c1cc(C)cc(C(=O)O)n1 | 2,087,743,311 | OCZQXMXNZKMQPN-UHFFFAOYSA-N | 268.313 | 1.187 | 0 | 10 | CDAE | null | COCCOCCN(C)c1cc(C)cc(C(=O)O)n1 | true | CCCCCCCC(C)C1CC(C)CC(C(C)C)C1 | c1ccncc1 | 268.313 | 71.8983 | 1.18742 | 5 | 1 |
CCN[C@H](CCN1C[C@@H]2C[C@H]2[C@H]1CO)C(C)(C)C | 2,078,267,098 | JSVAZQZLMRODGW-REWJHTLYSA-N | 254.418 | 1.713 | 0 | 10 | CDAE | null | CCN[C@H](CCN1C[C@@H]2C[C@H]2[C@H]1CO)C(C)(C)C | true | CCCC(CCC1CC2CC2C1CC)C(C)(C)C | C1NCC2CC12 | 254.418 | 75.5805 | 1.7133 | 3 | 2 |
CCOCCN(CC)C(=O)N[C@@H]1CC(=O)N([C@H]2C[C@@H]2C)C1 | 374,214,077 | WVGCIWRQSGHPON-XQQFMLRXSA-N | 297.399 | 1.064 | 0 | 10 | CDAE | null | CCOCCN(CC)C(=O)N[C@@H]1CC(=O)N([C@H]2C[C@@H]2C)C1 | true | CCCCCC(CC)C(C)CC1CC(C)C(C2CC2C)C1 | O=C1CCCN1C1CC1 | 297.399 | 79.9587 | 1.0637 | 3 | 1 |
CCO[C@H](C)C(=O)N1CC[C@H](CN(C)C(=O)CC)C1 | 1,374,459,782 | KKLZHHONUVCOFU-VXGBXAGGSA-N | 270.373 | 1.128 | 0 | 10 | CDAE | null | CCO[C@H](C)C(=O)N1CC[C@H](CN(C)C(=O)CC)C1 | true | CCCC(C)C(C)C1CCC(CC(C)C(C)CC)C1 | C1CCNC1 | 270.373 | 73.703 | 1.1283 | 3 | 0 |
C[C@@H](Cc1cccs1)N(C)C(=O)NC1(C(=O)O)COC1 | 2,153,524,063 | SHFUKMIRZANBNC-VIFPVBQESA-N | 298.364 | 1.174 | 0 | 10 | CDAE | null | C[C@@H](Cc1cccs1)N(C)C(=O)NC1(C(=O)O)COC1 | true | CC(CC1CCCC1)C(C)C(C)CC1(C(C)C)CCC1 | O=C(NCCc1cccs1)NC1COC1 | 298.364 | 74.9655 | 1.1741 | 4 | 2 |
CC(C)c1ccc(C(=O)NCCN=c2cc[nH]cc2)cn1 | 435,673,303 | BFEIHHGAFFNIPL-UHFFFAOYSA-N | 284.363 | 1.864 | 0 | 10 | CDAE | null | CC(C)c1ccc(C(=O)NCCN=c2cc[nH]cc2)cn1 | true | CC(C)C1CCC(C(C)CCCCC2CCCCC2)CC1 | O=C(NCCN=c1cc[nH]cc1)c1cccnc1 | 284.363 | 81.8819 | 1.8638 | 3 | 2 |
CO[C@]1(C(=O)O)CCN(C(=O)[C@@H]2C[C@H]3CCCC[C@H]32)C1 | 2,145,430,324 | CQCQVRYHKNNLDQ-RTWAVKEYSA-N | 281.352 | 1.515 | 0 | 10 | CDAE | null | CO[C@]1(C(=O)O)CCN(C(=O)[C@@H]2C[C@H]3CCCC[C@H]32)C1 | true | CCC1(C(C)C)CCC(C(C)C2CC3CCCCC32)C1 | O=C(C1CC2CCCCC21)N1CCCC1 | 281.352 | 72.1278 | 1.5148 | 3 | 1 |
CSC[C@@H](N)[C@@H](O)c1ccc2ccc(C)nc2n1 | 2,219,405,634 | KSDSLNFZAFADMG-ZYHUDNBSSA-N | 263.366 | 1.662 | 0 | 10 | CDAE | null | CSC[C@@H](N)[C@@H](O)c1ccc2ccc(C)nc2n1 | true | CCCC(C)C(C)C1CCC2CCC(C)CC2C1 | c1cnc2ncccc2c1 | 263.366 | 75.5922 | 1.66192 | 5 | 2 |
CC(C)(C)c1noc(CN2C[C@H]3CC[C@@H](O3)C2=O)n1 | 2,087,230,759 | FBAUVPVXXHYLKG-RKDXNWHRSA-N | 265.313 | 1.257 | 0 | 10 | CDAE | null | CC(C)(C)c1noc(CN2C[C@H]3CC[C@@H](O3)C2=O)n1 | true | CC1C2CCC(C2)CC1CC1CCC(C(C)(C)C)C1 | O=C1C2CCC(CN1Cc1ncno1)O2 | 265.313 | 66.31 | 1.2569 | 5 | 0 |
C(CN1C[C@@H]2[C@H]3CC[C@@H](O3)[C@H]2C1)[C@@H]1CNC2(CC2)CO1 | 2,185,049,321 | MIKRLFXMNJSTSW-GZBLMMOJSA-N | 278.396 | 1.007 | 0 | 10 | CDAE | null | C(CN1C[C@H]2[C@H](C1)[C@H]1CC[C@H]2O1)[C@@H]1CNC2(CC2)CO1 | false | C(CC1CC2C3CCC(C3)C2C1)C1CCC2(CC1)CC2 | C(CN1CC2C3CCC(O3)C2C1)C1CNC2(CC2)CO1 | 278.396 | 75.6397 | 1.0067 | 4 | 1 |
Cc1nc(Cl)nc(NC2(C3CNC3)CC2)c1C | 1,998,999,384 | ZBRLNWSRXLTOEN-UHFFFAOYSA-N | 252.749 | 1.911 | 0 | 10 | CDAE | null | Cc1nc(Cl)nc(NC2(C3CNC3)CC2)c1C | true | CC1CC(C)C(C)C(CC2(C3CCC3)CC2)C1 | c1cc(NC2(C3CNC3)CC2)ncn1 | 252.749 | 68.4634 | 1.91074 | 4 | 2 |
COC(=O)C[C@H](C)N[C@]1(C(=O)O)CCC12CCCC2 | 2,345,879,501 | BPNLTJPHESJCOB-HZMBPMFUSA-N | 269.341 | 1.705 | 0 | 10 | CDAE | null | COC(=O)C[C@H](C)N[C@]1(C(=O)O)CCC12CCCC2 | true | CCC(C)CC(C)CC1(C(C)C)CCC12CCCC2 | C1CCC2(C1)CCC2 | 269.341 | 69.7325 | 1.7052 | 4 | 2 |
CC/C=C(/C)C(=O)N(C)CCOCCNC(=O)CC | 1,701,530,617 | JWWMDSCHGYSMSH-GHXNOFRVSA-N | 270.373 | 1.344 | 0 | 10 | CDAE | null | CC/C=C(/C)C(=O)N(C)CCOCCNC(=O)CC | true | CCCC(C)C(C)C(C)CCCCCCC(C)CC | 270.373 | 75.8047 | 1.3439 | 3 | 1 | |
CC(C)C[C@H](N)Cc1nc(CCn2cccn2)no1 | 396,010,039 | OLTZILMNDWBXDP-NSHDSACASA-N | 263.345 | 1.425 | 0 | 10 | CDAE | null | CC(C)C[C@H](N)Cc1nc(CCn2cccn2)no1 | true | CC(C)CC(C)CC1CCC(CCC2CCCC2)C1 | c1cnn(CCc2ncon2)c1 | 263.345 | 71.3634 | 1.4247 | 6 | 1 |
CO[C@@H]1CCC[C@@H]([C@@H](CN)N2C[C@@H](F)[C@H](F)C2)C1 | 2,310,432,889 | UPFZSVPEGODIHD-SYLRKERUSA-N | 262.344 | 1.511 | 0 | 10 | CDAE | null | CO[C@@H]1CCC[C@@H]([C@@H](CN)N2C[C@@H](F)[C@H](F)C2)C1 | true | CCC1CCCC(C(CC)C2CC(C)C(C)C2)C1 | C1CCC(CN2CCCC2)CC1 | 262.344 | 66.9624 | 1.5107 | 3 | 1 |
C[C@H](Cc1ccco1)NC(=O)[C@]1(C)CCC(=O)NC1 | 798,391,033 | ZUKDEZRSOWSODH-QMTHXVAHSA-N | 264.325 | 1.243 | 0 | 10 | CDAE | null | C[C@H](Cc1ccco1)NC(=O)[C@]1(C)CCC(=O)NC1 | true | CC1CCC(C)(C(C)CC(C)CC2CCCC2)CC1 | O=C1CCC(C(=O)NCCc2ccco2)CN1 | 264.325 | 70.3674 | 1.2431 | 3 | 2 |
C[P@]1(=O)C[C@H](O)[C@@H](N2CCC[C@@H]2c2cccnc2)C1 | 2,116,372,734 | PZRJXJQUEVLXGA-UMCXVIDHSA-N | 280.308 | 1.955 | 0 | 10 | CDAE | null | C[P@]1(=O)C[C@H](O)[C@@H](N2CCC[C@@H]2c2cccnc2)C1 | true | CC1CC(C)(C)CC1C1CCCC1C1CCCCC1 | O=[PH]1CCC(N2CCCC2c2cccnc2)C1 | 280.308 | 75.9773 | 1.9545 | 4 | 1 |
CC(C)C(NCC1(O)CC(C(=N)NO)C1)C(C)C | 2,029,958,664 | DJFWOSIEECOAOX-UHFFFAOYSA-N | 257.378 | 1.354 | 0 | 10 | CDAE | null | CC(C)C(NCC1(O)CC(C(=N)NO)C1)C(C)C | true | CCC(C)C1CC(C)(CCC(C(C)C)C(C)C)C1 | C1CCC1 | 257.378 | 71.7894 | 1.35377 | 4 | 5 |
CCCC1CCC(NC[C@@H](N)C(=O)OCC)CC1 | 310,962,864 | FBBZRXZXYPVEJC-WXRRBKDZSA-N | 256.39 | 1.825 | 0 | 10 | CDAE | null | CCCC1CCC(NC[C@@H](N)C(=O)OCC)CC1 | true | CCCC1CCC(CCC(C)C(C)CCC)CC1 | C1CCCCC1 | 256.39 | 73.2651 | 1.8253 | 4 | 2 |
O=C([C@@H]1[C@H]2CN[C@H]1C2)N1C[C@@H]2[C@@H](C1)[C@H]1C=C[C@H]2CC1 | 400,491,275 | ZIBCOUMGJDGACD-SQGICHGQSA-N | 258.365 | 1.265 | 0 | 10 | CDAE | null | O=C([C@@H]1[C@H]2CN[C@H]1C2)N1C[C@@H]2[C@@H](C1)[C@H]1C=C[C@H]2CC1 | true | CC(C1CC2C3CCC(CC3)C2C1)C1C2CCC1C2 | O=C(C1C2CNC1C2)N1CC2C3C=CC(CC3)C2C1 | 258.365 | 72.3017 | 1.2649 | 2 | 1 |
CCCC1(C(=O)NC[C@H]2C[C@@]23CCCOC3)CC(N)C1 | 2,233,440,746 | IIAGGJZCMYTBQU-FKFRUQKQSA-N | 280.412 | 1.827 | 0 | 10 | CDAE | null | CCCC1(C(=O)NC[C@H]2C[C@@]23CCCOC3)CC(N)C1 | true | CCCC1(C(C)CCC2CC23CCCCC3)CC(C)C1 | O=C(NCC1CC12CCCOC2)C1CCC1 | 280.412 | 78.1531 | 1.8269 | 3 | 2 |
CN1C[C@@H](C(=O)N2CCCCC[C@@H]2c2ccco2)NC1=O | 668,944,437 | JUDVLLTYOKGPDI-NWDGAFQWSA-N | 291.351 | 1.747 | 0 | 10 | CDAE | null | CN1C[C@@H](C(=O)N2CCCCC[C@@H]2c2ccco2)NC1=O | true | CC1CC(C(C)C2CCCCCC2C2CCCC2)CC1C | O=C1NCC(C(=O)N2CCCCCC2c2ccco2)N1 | 291.351 | 76.5797 | 1.7469 | 3 | 1 |
CCNc1cccnc1C(=O)NC[C@H](CO)C(C)C | 1,528,417,635 | NEPWVBAQTRICCZ-LLVKDONJSA-N | 265.357 | 1.508 | 0 | 10 | CDAE | null | CCNc1cccnc1C(=O)NC[C@H](CO)C(C)C | true | CCCC1CCCCC1C(C)CCC(CC)C(C)C | c1ccncc1 | 265.357 | 76.1477 | 1.5077 | 4 | 3 |
Cc1nnc2cc(CNC[C@H]3COC(C)(C)O3)ccn12 | 2,188,164,956 | QVDCPRGIHYMDCT-LBPRGKRZSA-N | 276.34 | 1.279 | 0 | 10 | CDAE | null | Cc1nnc2cc(CNC[C@H]3COC(C)(C)O3)ccn12 | true | CC1CCC2CC(CCCC3CCC(C)(C)C3)CCC12 | c1cn2cnnc2cc1CNCC1COCO1 | 276.34 | 74.3347 | 1.27882 | 6 | 1 |
CC1(CC(=O)O)CN(C(=O)N2CCC3(CC2)COC3)C1 | 2,197,729,804 | ASBDJOJGXXHQDN-UHFFFAOYSA-N | 282.34 | 1.015 | 0 | 10 | CDAE | null | CC1(CC(=O)O)CN(C(=O)N2CCC3(CC2)COC3)C1 | true | CC(C)CC1(C)CC(C(C)C2CCC3(CCC3)CC2)C1 | O=C(N1CCC1)N1CCC2(CC1)COC2 | 282.34 | 71.3878 | 1.0154 | 3 | 1 |
CC[C@H]([C@H]1CCCCO1)N(C)C(=O)[C@]1(C)CCNC1 | 2,337,394,836 | RFWPIOYUNKEHAO-UMVBOHGHSA-N | 268.401 | 1.792 | 0 | 10 | CDAE | null | CC[C@H]([C@H]1CCCCO1)N(C)C(=O)[C@]1(C)CCNC1 | true | CCC(C1CCCCC1)C(C)C(C)C1(C)CCCC1 | O=C(NCC1CCCCO1)C1CCNC1 | 268.401 | 76.0337 | 1.7921 | 3 | 1 |
CCN[C@H](c1cc(OC)ncn1)c1ccsn1 | 383,034,572 | FEDJSUZOYDRZTF-NSHDSACASA-N | 250.327 | 1.641 | 0 | 10 | CDAE | null | CCN[C@H](c1cc(OC)ncn1)c1ccsn1 | true | CCCC(C1CCCC1)C1CCCC(CC)C1 | c1cc(Cc2ccsn2)ncn1 | 250.327 | 66.2177 | 1.6406 | 6 | 1 |
CCc1ccc(C=CC(=O)NCCCS(N)(=O)=O)cc1 | 1,912,030,345 | VLSRMOZBEXFNQS-UHFFFAOYSA-N | 296.392 | 1.057 | 0 | 10 | CDAE | null | CCc1ccc(C=CC(=O)NCCCS(N)(=O)=O)cc1 | true | CCC1CCC(CCC(C)CCCCC(C)(C)C)CC1 | c1ccccc1 | 296.392 | 80.4549 | 1.057 | 3 | 2 |
CCc1cc(CN(C)C[C@H]2[C@H]3COCC[C@@H]32)on1 | 2,066,293,102 | MVOKYWMMLQGXDN-MCIONIFRSA-N | 250.342 | 1.951 | 0 | 10 | CDAE | null | CCc1cc(CN(C)C[C@@H]2[C@H]3CCOC[C@@H]32)on1 | false | CCC1CCC(CC(C)CC2C3CCCCC32)C1 | c1cc(CNCC2C3CCOCC32)on1 | 250.342 | 68.121 | 1.9513 | 4 | 0 |
N=c1cc[nH]cc1CC(=O)[C@@H](O)[C@H]1CCC(F)(F)C1 | 2,091,139,980 | QXLGGEMWOXMHON-UFBFGSQYSA-N | 270.279 | 1.402 | 0 | 10 | CDAE | null | N=c1cc[nH]cc1CC(=O)[C@@H](O)[C@H]1CCC(F)(F)C1 | true | CC1CCCCC1CC(C)C(C)C1CCC(C)(C)C1 | N=c1cc[nH]cc1CC(=O)CC1CCCC1 | 270.279 | 63.6532 | 1.40207 | 3 | 3 |
COCCCCN(C)Cc1c(CNC(C)C)cnn1C | 2,169,425,554 | XTTQJJPHWONCEL-UHFFFAOYSA-N | 282.432 | 1.777 | 0 | 10 | CDAE | null | COCCCCN(C)Cc1c(CNC(C)C)cnn1C | true | CCCCCCC(C)CC1C(C)CCC1CCC(C)C | c1cn[nH]c1 | 282.432 | 82.6277 | 1.7765 | 5 | 1 |
C1COC[C@@H](N2CC[C@H](NCCOC3CC3)C2)C1 | 2,052,908,690 | VGBKFVRBWRJVJB-STQMWFEESA-N | 254.374 | 1.008 | 0 | 10 | CDAE | null | C1COC[C@@H](N2CC[C@H](NCCOC3CC3)C2)C1 | true | C1CCC(C2CCC(CCCCC3CC3)C2)CC1 | C1COCC(N2CCC(NCCOC3CC3)C2)C1 | 254.374 | 70.7957 | 1.0083 | 4 | 1 |
Cc1ccn(C[C@@H](C)C(=O)N[C@@H]2CSC2(C)C)n1 | 868,131,344 | CDRHQZSBSTXPML-MWLCHTKSSA-N | 267.398 | 1.838 | 0 | 10 | CDAE | null | Cc1ccn(C[C@@H](C)C(=O)N[C@@H]2CSC2(C)C)n1 | true | CC1CCC(CC(C)C(C)CC2CCC2(C)C)C1 | O=C(CCn1cccn1)NC1CSC1 | 267.398 | 74.5957 | 1.83782 | 4 | 1 |
N[C@H]([C@@H]1CCO[C@@]2(CCOC2)C1)[C@H](O)[C@@H]1[C@H]2CCC[C@H]21 | 2,167,469,465 | DPJNWEYZBIOQJG-LUWMMQMLSA-N | 281.396 | 1.306 | 0 | 10 | CDAE | null | N[C@H]([C@@H]1CCO[C@@]2(CCOC2)C1)[C@H](O)[C@H]1[C@@H]2CCC[C@@H]21 | false | CC(C1CCCC2(CCCC2)C1)C(C)C1C2CCCC21 | C1CC2C(C1)C2CCC1CCOC2(CCOC2)C1 | 281.396 | 75.1462 | 1.3064 | 4 | 2 |
CCC1(NCC(=O)Nc2ccc3c(c2)OCCO3)CC1 | 379,738,247 | UZCLDLVPMWXCBD-UHFFFAOYSA-N | 276.336 | 1.929 | 0 | 10 | CDAE | null | CCC1(NCC(=O)Nc2ccc3c(c2)OCCO3)CC1 | true | CCC1(CCC(C)CC2CCC3CCCCC3C2)CC1 | O=C(CNC1CC1)Nc1ccc2c(c1)OCCO2 | 276.336 | 76.3204 | 1.9285 | 4 | 2 |
NCc1occc1[C@H](O)c1cccc2c1CCOC2 | 2,125,891,489 | WIOXVZAHPHUPML-OAHLLOKOSA-N | 259.305 | 1.893 | 0 | 10 | CDAE | null | NCc1occc1[C@H](O)c1cccc2c1CCOC2 | true | CCC1CCCC1C(C)C1CCCC2CCCCC21 | c1cc2c(c(Cc3ccoc3)c1)CCOC2 | 259.305 | 70.4632 | 1.8927 | 4 | 2 |
COC[C@]12C[C@@H]1CN(C[C@H]1[C@@H]3C=C[C@@H](C3)[C@@H]1CO)C2 | 2,333,405,620 | RLEJFHUVVHWALS-YUDUXTHKSA-N | 263.381 | 1.385 | 0 | 10 | CDAE | null | COC[C@]12C[C@@H]1CN(C[C@@H]1[C@@H](CO)[C@H]3C=C[C@@H]1C3)C2 | false | CCCC12CC(CC3C4CCC(C4)C3CC)CC1C2 | C1=CC2CC1CC2CN1CC2CC2C1 | 263.381 | 73.6588 | 1.3853 | 3 | 1 |
CC(C)c1nn(C)cc1[C@H](N)[C@H](O)c1ccncc1 | 2,091,964,626 | OOWQTDHXCVQSOW-GXTWGEPZSA-N | 260.341 | 1.672 | 0 | 10 | CDAE | null | CC(C)c1nn(C)cc1[C@H](N)[C@H](O)c1ccncc1 | true | CC1CC(C(C)C)C(C(C)C(C)C2CCCCC2)C1 | c1cc(CCc2cn[nH]c2)ccn1 | 260.341 | 73.4222 | 1.6719 | 5 | 2 |
CO[C@H]1CCC[C@@H](OC(=O)c2cc3c(cn2)OCCO3)C1 | 819,959,837 | NQQAQWOCEMSRKF-WDEREUQCSA-N | 293.319 | 1.967 | 0 | 10 | CDAE | null | CO[C@H]1CCC[C@@H](OC(=O)c2cc3c(cn2)OCCO3)C1 | true | CCC1CCCC(CC(C)C2CCC3CCCCC3C2)C1 | O=C(OC1CCCCC1)c1cc2c(cn1)OCCO2 | 293.319 | 73.6955 | 1.9672 | 6 | 0 |
CCn1cc([C@@H](N)[C@H](O)c2cc(F)c(F)c(F)c2)nn1 | 2,148,356,897 | YBCNUMMEMMSIOL-VXGBXAGGSA-N | 286.257 | 1.449 | 0 | 10 | CDAE | null | CCn1cc([C@@H](N)[C@H](O)c2cc(F)c(F)c(F)c2)nn1 | true | CCC1CCC(C(C)C(C)C2CC(C)C(C)C(C)C2)C1 | c1ccc(CCc2c[nH]nn2)cc1 | 286.257 | 63.9002 | 1.4487 | 5 | 2 |
Cn1ncc(C2CC2)c1C(=O)[C@H](O)c1ccc(F)nc1 | 2,147,147,075 | XCCLZKDMSRMUQM-CYBMUJFWSA-N | 275.283 | 1.748 | 0 | 10 | CDAE | null | Cn1ncc(C2CC2)c1C(=O)[C@H](O)c1ccc(F)nc1 | true | CC1CCC(C(C)C(C)C2C(C)CCC2C2CC2)CC1 | O=C(Cc1cccnc1)c1[nH]ncc1C1CC1 | 275.283 | 68.6683 | 1.7479 | 5 | 1 |
Cc1cnc(N[C@@H](CO)[C@@H](C)O)c(C(F)(F)F)c1 | 2,316,129,664 | VEQMLPHETLFPJD-APPZFPTMSA-N | 264.247 | 1.562 | 0 | 10 | CDAE | null | Cc1cnc(N[C@@H](CO)[C@@H](C)O)c(C(F)(F)F)c1 | true | CCC(CC1CCC(C)CC1C(C)(C)C)C(C)C | c1ccncc1 | 264.247 | 60.1533 | 1.56242 | 4 | 3 |
Cc1cc(F)cnc1C(=O)N1[C@H]2CC[C@@H](C2)[C@@H]1CN | 2,266,387,442 | KYHBWGRAPGQBOW-DLOVCJGASA-N | 263.316 | 1.481 | 0 | 10 | CDAE | null | Cc1cc(F)cnc1C(=O)N1[C@H]2CC[C@@H](C2)[C@@H]1CN | true | CCC1C2CCC(C2)C1C(C)C1CCC(C)CC1C | O=C(c1ccccn1)N1CC2CCC1C2 | 263.316 | 69.0729 | 1.48092 | 3 | 1 |
CC(C)OCC1CN(CC[C@@H](N)c2ccc(F)cn2)C1 | 2,165,846,780 | ATYQGHKQBSBWMI-CQSZACIVSA-N | 281.375 | 1.967 | 0 | 10 | CDAE | null | CC(C)OCC1CN(CC[C@@H](N)c2ccc(F)cn2)C1 | true | CC(C)CCC1CC(CCC(C)C2CCC(C)CC2)C1 | c1ccc(CCCN2CCC2)nc1 | 281.375 | 76.7584 | 1.9674 | 4 | 1 |
CCSC[C@@](C)(C(=O)O)N1[C@H]2CC[C@@H]1CCN(C)C2 | 2,348,478,339 | RJVTVRFOAHCVCX-DYEKYZERSA-N | 286.441 | 1.751 | 0 | 10 | CDAE | null | CCSC[C@@](C)(C(=O)O)N1[C@@H]2CC[C@H]1CN(C)CC2 | false | CCCCC(C)(C(C)C)C1C2CCC(C)CC1CC2 | C1CC2CCC(CN1)N2 | 286.441 | 79.8028 | 1.7513 | 4 | 1 |
NC[C@]1(F)C[C@H](C(=O)N[C@H](CCO)C2CCCCC2)C1 | 1,966,905,803 | WXKMYDVCWVNJQH-UMVBOHGHSA-N | 286.391 | 1.511 | 0 | 10 | CDAE | null | NC[C@]1(F)C[C@H](C(=O)N[C@H](CCO)C2CCCCC2)C1 | true | CCCC(CC(C)C1CC(C)(CC)C1)C1CCCCC1 | O=C(NCC1CCCCC1)C1CCC1 | 286.391 | 75.8259 | 1.5109 | 3 | 3 |
Cn1cnnc1[C@H]1CCCN(Cc2cnn(C)c2Cl)C1 | 2,195,999,367 | GXHPVPIFKTXQIO-JTQLQIEISA-N | 294.79 | 1.582 | 0 | 10 | CDAE | null | Cn1cnnc1[C@H]1CCCN(Cc2cnn(C)c2Cl)C1 | true | CC1CCC(CC2CCCC(C3CCCC3C)C2)C1C | c1nnc(C2CCCN(Cc3cn[nH]c3)C2)[nH]1 | 294.79 | 76.473 | 1.5816 | 6 | 0 |
CO[C@@H]1C[C@@H]2C[C@H](n3nnc4c3C[C@H](C)N[C@H]4C)C[C@@H]21 | 2,190,439,001 | HXTDKVXFPBMRLF-LBICDKRYSA-N | 276.384 | 1.859 | 0 | 10 | CDAE | null | CO[C@@H]1C[C@@H]2C[C@H](n3nnc4c3C[C@H](C)N[C@H]4C)C[C@@H]21 | true | CCC1CC2CC(C3CCC4C(C)CC(C)CC43)CC12 | C1Cc2c(nnn2C2CC3CCC3C2)CN1 | 276.384 | 75.4037 | 1.8593 | 5 | 1 |
CCN[C@H](CN(C)[C@]1(C)CCOC1)c1cnsc1 | 2,055,444,907 | UZNYWLNOGITDAQ-CHWSQXEVSA-N | 269.414 | 1.905 | 0 | 10 | CDAE | null | CCN[C@H](CN(C)[C@]1(C)CCOC1)c1cnsc1 | true | CCCC(CC(C)C1(C)CCCC1)C1CCCC1 | c1nscc1CCNC1CCOC1 | 269.414 | 75.0027 | 1.9045 | 5 | 1 |
COCCNCc1cc(F)cc(N2CCO[C@H]3C[C@H]32)c1 | 2,171,808,674 | QJKNFVVJIYRCJX-CABCVRRESA-N | 280.343 | 1.539 | 0 | 10 | CDAE | null | COCCNCc1cc(F)cc(N2CCO[C@H]3C[C@H]32)c1 | true | CCCCCCC1CC(C)CC(C2CCCC3CC32)C1 | c1ccc(N2CCOC3CC32)cc1 | 280.343 | 75.4737 | 1.5392 | 4 | 1 |
CN1C[C@@H]2C[C@H]1CN2C[C@@H]1CNC[C@]1(C)C(F)(F)F | 2,131,060,592 | SWEOZTZJUQYEEL-BJDJZHNGSA-N | 277.334 | 1.163 | 0 | 10 | CDAE | null | CN1C[C@@H]2C[C@H]1CN2C[C@@H]1CNC[C@]1(C)C(F)(F)F | true | CC1CC2CC1CC2CC1CCCC1(C)C(C)(C)C | C1CC(CN2CC3CC2CN3)CN1 | 277.334 | 66.9177 | 1.1627 | 3 | 1 |
COc1ccncc1CN[C@@H]1[C@@H]2CCN[C@H]2C1(C)C | 2,119,352,425 | QBDURVUSOXIKJK-MRVWCRGKSA-N | 261.369 | 1.566 | 0 | 10 | CDAE | null | COc1ccncc1CN[C@@H]1[C@@H]2CCN[C@H]2C1(C)C | true | CCC1CCCCC1CCC1C2CCCC2C1(C)C | c1cncc(CNC2CC3NCCC32)c1 | 261.369 | 75.0954 | 1.5663 | 4 | 2 |
Cn1cnc(N2CC[C@@H](C(F)(F)F)[C@H](CN)C2)c1 | 2,044,340,106 | GQGNAKYTDAFCTD-RKDXNWHRSA-N | 262.279 | 1.384 | 0 | 10 | CDAE | null | Cn1cnc(N2CC[C@@H](C(F)(F)F)[C@H](CN)C2)c1 | true | CCC1CC(C2CCC(C)C2)CCC1C(C)(C)C | c1nc(N2CCCCC2)c[nH]1 | 262.279 | 62.1274 | 1.3836 | 4 | 1 |
COC[C@]1(C)CCN1C1(CN)CCN(C2CC2)CC1 | 2,119,465,125 | IGTARVIHTNBVST-AWEZNQCLSA-N | 267.417 | 1.053 | 0 | 10 | CDAE | null | COC[C@]1(C)CCN1C1(CN)CCN(C2CC2)CC1 | true | CCCC1(C)CCC1C1(CC)CCC(C2CC2)CC1 | C1CN(C2CCN(C3CC3)CC2)C1 | 267.417 | 77.2184 | 1.0529 | 4 | 1 |
C[C@H]1C[C@H](NC(=O)COc2ccccc2N)CS1 | 397,984,101 | LWHTYADHVLROGA-UWVGGRQHSA-N | 266.366 | 1.658 | 0 | 10 | CDAE | null | C[C@H]1C[C@H](NC(=O)COc2ccccc2N)CS1 | true | CC1CCC(CC(C)CCC2CCCCC2C)C1 | O=C(COc1ccccc1)NC1CCSC1 | 266.366 | 74.8171 | 1.6578 | 4 | 2 |
O=C(c1cnc(F)c(F)c1)N1CC[C@H]2CC[C@H](O)[C@@H]1C2 | 2,356,083,162 | SCXBDJIMQISOBI-ZHAHWJHGSA-N | 282.29 | 1.735 | 0 | 10 | CDAE | null | O=C(c1cnc(F)c(F)c1)N1CC[C@H]2CC[C@H](O)[C@@H]1C2 | true | CC1CCC(C(C)C2CCC3CCC(C)C2C3)CC1C | O=C(c1cccnc1)N1CCC2CCCC1C2 | 282.29 | 66.9423 | 1.7353 | 3 | 1 |
C[C@@H]1O[C@H](C)C[C@H]1c1nc(C2CCNCC2)no1 | 686,454,705 | SOEWCWKKMBKKCI-WCABBAIRSA-N | 251.33 | 1.818 | 0 | 10 | CDAE | null | C[C@@H]1C[C@@H](c2nc(C3CCNCC3)no2)[C@H](C)O1 | false | CC1CC(C)C(C2CCC(C3CCCCC3)C2)C1 | C1CC(c2noc(C3CCOC3)n2)CCN1 | 251.33 | 66.5097 | 1.8175 | 5 | 1 |
Cn1ncc(CNCC[C@@H]2CCC[C@H]3C[C@H]23)c1CN | 2,126,168,441 | QHOYGMGCVFGROK-SGMGOOAPSA-N | 262.401 | 1.795 | 0 | 10 | CDAE | null | Cn1ncc(CNCC[C@@H]2CCC[C@H]3C[C@H]23)c1CN | true | CCC1C(C)CCC1CCCCC1CCCC2CC12 | c1n[nH]cc1CNCCC1CCCC2CC12 | 262.401 | 76.3611 | 1.7947 | 4 | 2 |
NC(=S)CN(C(=O)[C@@H]1[C@H]2CCC(F)(F)[C@H]21)C1CC1 | 2,051,228,430 | QLWQUJMKRAAJQC-SZEHBUNVSA-N | 274.336 | 1.555 | 0 | 10 | CDAE | null | NC(=S)CN(C(=O)[C@@H]1[C@H]2CCC(F)(F)[C@H]21)C1CC1 | true | CC(C)CC(C1CC1)C(C)C1C2CCC(C)(C)C21 | O=C(NC1CC1)C1C2CCCC21 | 274.336 | 66.1714 | 1.5548 | 2 | 1 |
CC[C@@H](C)[C@@](C)(O)CNC(=O)c1cnc(NC)cn1 | 625,850,175 | XVGYSHZZTMDBIG-RNCFNFMXSA-N | 266.345 | 1.045 | 0 | 10 | CDAE | null | CC[C@@H](C)[C@@](C)(O)CNC(=O)c1cnc(NC)cn1 | true | CCC1CCC(C(C)CCC(C)(C)C(C)CC)CC1 | c1cnccn1 | 266.345 | 73.9907 | 1.0452 | 5 | 3 |
CNC[C@@H]1CC[C@@H](CN2CCO[C@]3(CCCOC3)C2)C1 | 2,181,825,212 | WCIPNKMQQOBNIW-BZUAXINKSA-N | 282.428 | 1.504 | 0 | 10 | CDAE | null | CNC[C@@H]1CC[C@@H](CN2CCO[C@]3(CCCOC3)C2)C1 | true | CCCC1CCC(CC2CCCC3(CCCCC3)C2)C1 | C1CCC(CN2CCOC3(CCCOC3)C2)C1 | 282.428 | 79.9337 | 1.5035 | 4 | 1 |
CS[C@H](C(=O)NC[C@]1(O)C[C@H]2CCC[C@@H]21)C1CC1 | 2,314,321,765 | YAZPGWKGXOTMBK-OWTLIXCDSA-N | 269.41 | 1.795 | 0 | 10 | CDAE | null | CS[C@H](C(=O)NC[C@]1(O)C[C@H]2CCC[C@@H]21)C1CC1 | true | CCC(C(C)CCC1(C)CC2CCCC21)C1CC1 | O=C(CC1CC1)NCC1CC2CCCC21 | 269.41 | 73.4345 | 1.7953 | 3 | 2 |
CC[C@@H](C)NC(=O)CN1CC[C@@H](Cc2cccnc2)C1 | 1,850,683,628 | GVUCRHHDWVAUPD-HIFRSBDPSA-N | 275.396 | 1.861 | 0 | 10 | CDAE | null | CC[C@@H](C)NC(=O)CN1CC[C@@H](Cc2cccnc2)C1 | true | CCC(C)CC(C)CC1CCC(CC2CCCCC2)C1 | c1cncc(CC2CCNC2)c1 | 275.396 | 80.3837 | 1.8607 | 3 | 1 |
N=[S@](=O)(C1CC1)N1CCC[C@@]2(C(=O)O)CCC[C@@H]12 | 2,053,495,461 | PLMVTUBOXOABMC-GDAOTKPNSA-N | 272.37 | 1.83 | 0 | 10 | CDAE | null | N=[S@](=O)(C1CC1)N1CCC[C@@]2(C(=O)O)CCC[C@@H]12 | true | CC(C)C12CCCC(C(C)(C)C3CC3)C1CCC2 | N=S(=O)(C1CC1)N1CCCC2CCCC21 | 272.37 | 67.5319 | 1.82987 | 3 | 2 |
CCn1ncc(OC)c1[C@H](N)[C@@](C)(O)Cc1ccsc1 | 2,148,232,808 | VDRMELJFTCSMQV-KBPBESRZSA-N | 295.408 | 1.967 | 0 | 10 | CDAE | null | CCn1ncc(OC)c1[C@H](N)[C@@](C)(O)Cc1ccsc1 | true | CCC1CCC(CC)C1C(C)C(C)(C)CC1CCCC1 | c1cc(CCCc2ccsc2)[nH]n1 | 295.408 | 80.0282 | 1.9666 | 6 | 2 |
CC1(C)CC[C@H](C(=O)NC[C@@H]2CC[C@@H](O)C2)NC1 | 1,970,600,437 | XQXANKSHGVKQDI-IJLUTSLNSA-N | 254.374 | 1.042 | 0 | 10 | CDAE | null | CC1(C)CC[C@H](C(=O)NC[C@@H]2CC[C@@H](O)C2)NC1 | true | CC1CCC(CCC(C)C2CCC(C)(C)CC2)C1 | O=C(NCC1CCCC1)C1CCCCN1 | 254.374 | 71.1632 | 1.0418 | 3 | 3 |
COC[C@@H](C)NC(=O)N[C@@H](CC(=O)O)C(C)(C)C | 137,051,493 | CQXHVAPCOVZITQ-BDAKNGLRSA-N | 260.334 | 1.21 | 0 | 10 | CDAE | null | COC[C@@H](C)NC(=O)N[C@@H](CC(=O)O)C(C)(C)C | true | CCCC(C)CC(C)CC(CC(C)C)C(C)(C)C | 260.334 | 68.5012 | 1.2099 | 3 | 3 | |
CC1(C)CNC(=O)CN1C(=O)[C@]12CCCC[C@@H]1CC2 | 2,273,294,020 | YMYOEDVATMWHJU-ABAIWWIYSA-N | 264.369 | 1.694 | 0 | 10 | CDAE | null | CC1(C)CNC(=O)CN1C(=O)[C@]12CCCC[C@@H]1CC2 | true | CC1CCC(C)(C)C(C(C)C23CCCCC2CC3)C1 | O=C1CN(C(=O)C23CCCCC2CC3)CCN1 | 264.369 | 72.4267 | 1.6938 | 2 | 1 |
O=C(O)[C@H]1[C@@H]2CC[C@H]1N(Cc1nc3c(s1)CCC3)C2 | 2,329,532,110 | IMDOPIZRRGDERW-JQEORGNBSA-N | 278.377 | 1.927 | 0 | 10 | CDAE | null | O=C(O)[C@H]1[C@@H]2CC[C@H]1N(Cc1nc3c(s1)CCC3)C2 | true | CC(C)C1C2CCC1C(CC1CC3CCCC3C1)C2 | C1Cc2nc(CN3CC4CCC3C4)sc2C1 | 278.377 | 72.1868 | 1.9268 | 4 | 1 |
Cc1cc([C@]2(OCCC(=O)O)C[C@@H]3OCC[C@H]32)nn1C | 2,291,298,880 | HOENEQGWHUYTNL-SUNKGSAMSA-N | 280.324 | 1.224 | 0 | 10 | CDAE | null | Cc1cc([C@]2(OCCC(=O)O)C[C@@H]3OCC[C@H]32)nn1C | true | CC(C)CCCC1(C2CC(C)C(C)C2)CC2CCCC21 | c1cc(C2CC3OCCC32)n[nH]1 | 280.324 | 70.2918 | 1.22392 | 5 | 1 |
O=C(C[C@@H]1[C@H]2C[C@@H]3[C@H]1[C@@H]3C2)[C@@]1(O)C[C@@H]2CC[C@H](C1)N2 | 2,332,070,709 | YPTCVJLDMBIUQT-BXIIAJHTSA-N | 261.365 | 1.493 | 0 | 10 | CDAE | null | O=C(C[C@@H]1[C@@H]2C[C@@H]3[C@H](C2)[C@H]13)[C@]1(O)C[C@H]2CC[C@@H](C1)N2 | false | CC(CC1C2CC3C(C2)C13)C1(C)CC2CCC(C2)C1 | O=C(CC1C2CC3C(C2)C13)C1CC2CCC(C1)N2 | 261.365 | 70.4375 | 1.4931 | 3 | 2 |
NC[C@@H](CNc1cccc(C(=O)O)c1N)C(F)(F)F | 1,876,503,417 | GYNPYZIFDBBRNJ-LURJTMIESA-N | 277.246 | 1.516 | 0 | 10 | CDAE | null | NC[C@@H](CNc1cccc(C(=O)O)c1N)C(F)(F)F | true | CCC(CCC1CCCC(C(C)C)C1C)C(C)(C)C | c1ccccc1 | 277.246 | 64.9028 | 1.5161 | 4 | 4 |
CCOc1ncnc(C(=O)COC2CCC2)c1C | 2,078,525,491 | FDTVJJSZWOHYJD-UHFFFAOYSA-N | 250.298 | 1.936 | 0 | 10 | CDAE | null | CCOc1ncnc(C(=O)COC2CCC2)c1C | true | CCCC1CCCC(C(C)CCC2CCC2)C1C | O=C(COC1CCC1)c1ccncn1 | 250.298 | 65.8595 | 1.93552 | 5 | 0 |
CC[C@@]1(C)[C@@H](O)CCN1CC(=O)Nc1nc(C)cs1 | 2,336,666,868 | YVSJRMJVFAYGDG-GWCFXTLKSA-N | 283.397 | 1.625 | 0 | 10 | CDAE | null | CC[C@@]1(C)[C@@H](O)CCN1CC(=O)Nc1nc(C)cs1 | true | CCC1(C)C(C)CCC1CC(C)CC1CCC(C)C1 | O=C(CN1CCCC1)Nc1nccs1 | 283.397 | 76.3735 | 1.62532 | 5 | 2 |
Cc1ncc([C@@H](O)C(=O)c2ccc3c(c2)CCO3)cn1 | 2,147,098,565 | WOEUQUFXOWTUCP-OAHLLOKOSA-N | 270.288 | 1.636 | 0 | 10 | CDAE | null | Cc1ncc([C@@H](O)C(=O)c2ccc3c(c2)CCO3)cn1 | true | CC1CCC(C(C)C(C)C2CCC3CCCC3C2)CC1 | O=C(Cc1cncnc1)c1ccc2c(c1)CCO2 | 270.288 | 71.7003 | 1.63622 | 5 | 1 |
Cc1ccc(CN(C)[C@@]2(C(=O)O)CCN(C)C2)s1 | 2,323,318,730 | KBYDWXZKPJLRDK-ZDUSSCGKSA-N | 268.382 | 1.647 | 0 | 10 | CDAE | null | Cc1ccc(CN(C)[C@@]2(C(=O)O)CCN(C)C2)s1 | true | CC1CCC(CC(C)C2(C(C)C)CCC(C)C2)C1 | c1csc(CNC2CCNC2)c1 | 268.382 | 73.0038 | 1.64722 | 4 | 1 |
O=C(O)/C=C\CNC(=O)[C@H]1CC[C@@H](C(F)(F)F)C1 | 2,253,831,120 | HVHSUPPPDGVZKU-WFWQCHFMSA-N | 265.231 | 1.722 | 0 | 10 | CDAE | null | O=C(O)/C=C\CNC(=O)[C@H]1CC[C@@H](C(F)(F)F)C1 | true | CC(C)CCCCC(C)C1CCC(C(C)(C)C)C1 | C1CCCC1 | 265.231 | 56.6715 | 1.722 | 2 | 2 |
C[C@H](CCS(C)(=O)=O)N(C)C(=O)c1ccncc1F | 2,104,456,545 | QIEBJUUOBQVWNP-SECBINFHSA-N | 288.344 | 1.116 | 0 | 10 | CDAE | null | C[C@H](CCS(C)(=O)=O)N(C)C(=O)c1ccncc1F | true | CC(CCC(C)(C)C)C(C)C(C)C1CCCCC1C | c1ccncc1 | 288.344 | 70.0783 | 1.1159 | 4 | 0 |
Cc1cnc(CN(C)[C@@]2(C(=O)O)CCC[C@@H](N)C2)s1 | 2,345,411,813 | SRHZQZDODZKECU-MFKMUULPSA-N | 283.397 | 1.608 | 0 | 10 | CDAE | null | Cc1cnc(CN(C)[C@@]2(C(=O)O)CCC[C@@H](N)C2)s1 | true | CC1CCC(CC(C)C2(C(C)C)CCCC(C)C2)C1 | c1csc(CNC2CCCCC2)n1 | 283.397 | 75.1282 | 1.60802 | 5 | 2 |
CC1(C)[C@H](CN)CCN1C(=O)c1cccc(N)c1O | 1,876,434,329 | OYYZWBJQSFHVET-VIFPVBQESA-N | 263.341 | 1.174 | 0 | 10 | CDAE | null | CC1(C)[C@H](CN)CCN1C(=O)c1cccc(N)c1O | true | CCC1CCC(C(C)C2CCCC(C)C2C)C1(C)C | O=C(c1ccccc1)N1CCCC1 | 263.341 | 74.7961 | 1.1738 | 4 | 3 |
C[C@H](CN[C@]1(C(=O)O)CC[C@@H](CCN)C1)C(F)F | 2,324,509,619 | QVIVIONINWZHFB-VDDIYKPWSA-N | 264.316 | 1.45 | 0 | 10 | CDAE | null | C[C@H](CN[C@]1(C(=O)O)CC[C@@H](CCN)C1)C(F)F | true | CCCC1CCC(CCC(C)C(C)C)(C(C)C)C1 | C1CCCC1 | 264.316 | 64.5499 | 1.4495 | 3 | 3 |
Cc1cnn(C)c1[C@@H](C)NC(=O)[C@H]1C[C@H](C(=O)O)C1 | 2,337,556,532 | RZCLBEQRJHZLJR-OPRDCNLKSA-N | 265.313 | 1.017 | 0 | 10 | CDAE | null | Cc1cnn(C)c1[C@@H](C)NC(=O)[C@H]1C[C@H](C(=O)O)C1 | true | CC(C)C1CC(C(C)CC(C)C2C(C)CCC2C)C1 | O=C(NCc1ccn[nH]1)C1CCC1 | 265.313 | 68.3525 | 1.01652 | 4 | 2 |
CCCN=c1nc2[nH][nH]cc-2c(NC2(CCF)CC2)n1 | 2,195,087,533 | HNAISECDLFFLQB-UHFFFAOYSA-N | 278.335 | 1.852 | 0 | 10 | CDAE | null | CCCN=c1nc2[nH][nH]cc-2c(NC2(CCF)CC2)n1 | true | CCCCC1CC2CCCC2C(CC2(CCC)CC2)C1 | N=c1nc2[nH][nH]cc-2c(NC2CC2)n1 | 278.335 | 74.2561 | 1.8524 | 4 | 3 |
CCOC(=O)CC[S@](=N)(=O)C[C@@H](F)[C@H]1CCOC1 | 2,255,233,971 | DZJYUUMZPMBXHD-VOQFUICPSA-N | 281.349 | 1.361 | 0 | 10 | CDAE | null | CCOC(=O)CC[S@](=N)(=O)C[C@@H](F)[C@H]1CCOC1 | true | CCCC(C)CCC(C)(C)CC(C)C1CCCC1 | C1CCOC1 | 281.349 | 65.6681 | 1.36097 | 5 | 1 |
Cc1ccncc1C(=O)N(C[C@@H](C)C(N)=S)C1CC1 | 2,113,601,960 | XTMAHQRMRIPYBW-SNVBAGLBSA-N | 277.393 | 1.917 | 0 | 10 | CDAE | null | Cc1ccncc1C(=O)N(C[C@@H](C)C(N)=S)C1CC1 | true | CC(C)C(C)CC(C1CC1)C(C)C1CCCCC1C | O=C(NC1CC1)c1cccnc1 | 277.393 | 78.9819 | 1.91682 | 3 | 1 |
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