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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CCc1cc(CN2C[C@H](C)[C@H](N)C[C@@H]2C)n(C)n1 | 2,032,020,185 | OKJXOSMCRRSACV-COPLHBTASA-N | 250.39 | 1.54 | 0 | 10 | CDAE | null | CCc1cc(CN2C[C@H](C)[C@H](N)C[C@@H]2C)n(C)n1 | true | CCC1CC(C)C(CC2CC(C)C(C)CC2C)C1 | c1cc(CN2CCCCC2)[nH]n1 | 250.39 | 74.2144 | 1.5401 | 4 | 1 |
CCCNCCOCCN(C)C[C@@H]1CC12CCOCC2 | 2,198,242,417 | HFHCJPBIOBLBBK-HNNXBMFYSA-N | 284.444 | 1.751 | 0 | 10 | CDAE | null | CCCNCCOCCN(C)C[C@@H]1CC12CCOCC2 | true | CCCCCCCCCC(C)CC1CC12CCCCC2 | C1CC2(CCO1)CC2 | 284.444 | 82.0697 | 1.7511 | 4 | 1 |
Cn1cnc2c1CC[C@@H](C(=O)N1Cc3ccccc3C1=O)C2 | 1,851,343,228 | DHNWHXOYMMCWPC-LLVKDONJSA-N | 295.342 | 1.708 | 0 | 10 | CDAE | null | Cn1cnc2c1CC[C@@H](C(=O)N1Cc3ccccc3C1=O)C2 | true | CC1CCC2CC(C(C)C3CC4CCCCC4C3C)CCC12 | O=C1c2ccccc2CN1C(=O)C1CCc2[nH]cnc2C1 | 295.342 | 80.0455 | 1.7076 | 4 | 0 |
CCN[C@@H](c1cn(CC)nn1)[C@@H](O)c1cnc(CC)s1 | 2,170,737,924 | UKNLNKOFENIFQE-STQMWFEESA-N | 295.412 | 1.701 | 0 | 10 | CDAE | null | CCN[C@@H](c1cn(CC)nn1)[C@@H](O)c1cnc(CC)s1 | true | CCCC(C1CCC(CC)C1)C(C)C1CCC(CC)C1 | c1ncc(CCc2c[nH]nn2)s1 | 295.412 | 78.5655 | 1.7011 | 7 | 2 |
CCCN[C@](COC[C@@H]1C[C@@H]1C)(C(N)=O)C1CC1 | 2,079,935,250 | SUUDNIXTRVARBA-MJVIPROJSA-N | 254.374 | 1.293 | 0 | 10 | CDAE | null | CCCN[C@](COC[C@@H]1C[C@@H]1C)(C(N)=O)C1CC1 | true | CCCCC(CCCC1CC1C)(C(C)C)C1CC1 | C(CC1CC1)OCC1CC1 | 254.374 | 71.0331 | 1.2927 | 3 | 2 |
O=C1CC[C@H](O)CN1C[C@H]1CCC[C@H](C(F)(F)F)N1 | 2,129,369,168 | OLCJMKXTAILUHQ-KXUCPTDWSA-N | 280.29 | 1.043 | 0 | 10 | CDAE | null | O=C1CC[C@H](O)CN1C[C@H]1CCC[C@H](C(F)(F)F)N1 | true | CC1CCC(C)C(CC2CCCC(C(C)(C)C)C2)C1 | O=C1CCCCN1CC1CCCCN1 | 280.29 | 62.4385 | 1.0427 | 3 | 2 |
Cc1cc([C@H](O)[C@@H]2COCCN2)c(F)cc1Cl | 2,213,968,489 | ZJMMZPKHGAYCFC-RYUDHWBXSA-N | 259.708 | 1.809 | 0 | 10 | CDAE | null | Cc1cc([C@H](O)[C@@H]2COCCN2)c(F)cc1Cl | true | CC1CC(C)C(C(C)C2CCCCC2)CC1C | c1ccc(CC2COCCN2)cc1 | 259.708 | 63.7165 | 1.80932 | 3 | 2 |
CCC[C@H]1CCCN(CC(=O)N2CCCNCC2)CC1 | 79,342,644 | UGEWOEWYZXWDOE-HNNXBMFYSA-N | 281.444 | 1.711 | 0 | 10 | CDAE | null | CCC[C@H]1CCCN(CC(=O)N2CCCNCC2)CC1 | true | CCCC1CCCC(CC(C)C2CCCCCC2)CC1 | O=C(CN1CCCCCC1)N1CCCNCC1 | 281.444 | 82.7557 | 1.7105 | 3 | 1 |
CS(=O)(=O)[C@H]1C[C@@H](COCC(=O)[C@@]23CCC[C@H]2C3)C1 | 2,353,363,084 | DEYVIOCSGCSUTQ-CIQGVGRVSA-N | 286.393 | 1.586 | 0 | 10 | CDAE | null | CS(=O)(=O)[C@H]1C[C@@H](COCC(=O)[C@@]23CCC[C@H]2C3)C1 | true | CC(CCCC1CC(C(C)(C)C)C1)C12CCCC1C2 | O=C(COCC1CCC1)C12CCCC1C2 | 286.393 | 71.5728 | 1.5855 | 4 | 0 |
CCN=c1ncnc(N[C@H]2CCN(Cc3ccccc3)C2)[nH]1 | 1,931,352,041 | LHTAQXUEBDVBGS-AWEZNQCLSA-N | 298.394 | 1.412 | 0 | 10 | CDAE | null | CCN=c1ncnc(N[C@H]2CCN(Cc3ccccc3)C2)[nH]1 | true | CCCC1CCCC(CC2CCC(CC3CCCCC3)C2)C1 | N=c1ncnc(NC2CCN(Cc3ccccc3)C2)[nH]1 | 298.394 | 86.2334 | 1.4117 | 5 | 2 |
COc1ccc(F)c(C(=O)[C@@H]2CO[C@@H]3CNC[C@H]32)c1F | 2,237,503,429 | CZRMZYYTKVDJRK-VAOFZXAKSA-N | 283.274 | 1.391 | 0 | 10 | CDAE | null | COc1ccc(F)c(C(=O)[C@@H]2CO[C@@H]3CNC[C@H]32)c1F | true | CCC1CCC(C)C(C(C)C2CCC3CCCC32)C1C | O=C(c1ccccc1)C1COC2CNCC21 | 283.274 | 66.8302 | 1.3905 | 4 | 1 |
C[C@@H](NCc1ccccc1)C(C)(C)OCc1nnn(C)n1 | 1,956,769,764 | FDEFNANFDVUAQU-GFCCVEGCSA-N | 289.383 | 1.684 | 0 | 10 | CDAE | null | C[C@@H](NCc1ccccc1)C(C)(C)OCc1nnn(C)n1 | true | CC1CCC(CCC(C)(C)C(C)CCC2CCCCC2)C1 | c1ccc(CNCCOCc2nn[nH]n2)cc1 | 289.383 | 80.4097 | 1.6836 | 6 | 1 |
C[C@@]1(C(F)(F)F)C[C@@H]1C(=O)NC[C@H]1C[C@@H](O)C1 | 1,998,661,022 | MLCADHCNXQQNOJ-IBCQBUCCSA-N | 251.248 | 1.462 | 0 | 10 | CDAE | null | C[C@@]1(C(F)(F)F)C[C@@H]1C(=O)NC[C@H]1C[C@@H](O)C1 | true | CC1CC(CCC(C)C2CC2(C)C(C)(C)C)C1 | O=C(NCC1CCC1)C1CC1 | 251.248 | 54.0095 | 1.462 | 2 | 2 |
Cc1ccc(C(C)C)cc1OCC(=O)NC[C@@H](C)O | 129,257,473 | WPRRMJTYCQXZOS-GFCCVEGCSA-N | 265.353 | 1.994 | 0 | 10 | CDAE | null | Cc1ccc(C(C)C)cc1OCC(=O)NC[C@@H](C)O | true | CC(C)CCC(C)CCC1CC(C(C)C)CCC1C | c1ccccc1 | 265.353 | 75.4535 | 1.99422 | 3 | 2 |
FC1(F)COC[C@H]1OCc1nc(CNC2CCC2)co1 | 2,202,587,947 | OYSIRVWVPFDVKU-LLVKDONJSA-N | 288.294 | 1.867 | 0 | 10 | CDAE | null | FC1(F)COC[C@H]1OCc1nc(CNC2CCC2)co1 | true | CC1(C)CCCC1CCC1CCC(CCC2CCC2)C1 | c1oc(COC2CCOC2)nc1CNC1CCC1 | 288.294 | 65.3247 | 1.8674 | 5 | 1 |
O=C(NC/C=C/Br)NC[C@H]1C[C@H](C(=O)O)C1 | 2,211,924,824 | DVLHJCFLJOZGKK-GOUHAYAYSA-N | 291.145 | 1.305 | 0 | 10 | CDAE | null | O=C(NC/C=C/Br)NC[C@H]1C[C@H](C(=O)O)C1 | true | CCCCCC(C)CCC1CC(C(C)C)C1 | C1CCC1 | 291.145 | 63.3182 | 1.305 | 2 | 3 |
CCCCC(C)(C)NC(=O)c1ncn2c1CNCC2 | 2,208,594,270 | BDRZFXAJJPYGHL-UHFFFAOYSA-N | 264.373 | 1.685 | 0 | 10 | CDAE | null | CCCCC(C)(C)NC(=O)c1ncn2c1CNCC2 | true | CCCCC(C)(C)CC(C)C1CCC2CCCCC21 | c1ncn2c1CNCC2 | 264.373 | 75.0039 | 1.6849 | 4 | 2 |
C[C@H](C1CC2(CC2)C1)N(C)C(=O)N1CC[C@@H](O)C1 | 2,064,590,065 | BMXVQHBKVCYMLM-ZYHUDNBSSA-N | 252.358 | 1.684 | 0 | 10 | CDAE | null | C[C@H](C1CC2(CC2)C1)N(C)C(=O)N1CC[C@@H](O)C1 | true | CC1CCC(C(C)C(C)C(C)C2CC3(CC3)C2)C1 | O=C(NCC1CC2(CC2)C1)N1CCCC1 | 252.358 | 69.2088 | 1.6835 | 2 | 1 |
Cc1cn(CC(C)C)c(N2C[C@@H]3CCO[C@@]3(CN)C2)n1 | 2,175,185,454 | ZABUAAGNMCECIZ-ZFWWWQNUSA-N | 278.4 | 1.402 | 0 | 10 | CDAE | null | Cc1cn(CC(C)C)c(N2C[C@@H]3CCO[C@@]3(CN)C2)n1 | true | CCC12CCCC1CC(C1CC(C)CC1CC(C)C)C2 | c1c[nH]c(N2CC3CCOC3C2)n1 | 278.4 | 79.8594 | 1.40152 | 5 | 1 |
Cc1nn(C)cc1[C@](C)(O)[C@]1(CN)CCO[C@H](C)C1 | 2,105,301,603 | YVMISRQKWXJFGA-DDTOSNHZSA-N | 267.373 | 1.08 | 0 | 10 | CDAE | null | Cc1nn(C)cc1[C@](C)(O)[C@]1(CN)CCO[C@H](C)C1 | true | CCC1(C(C)(C)C2CC(C)CC2C)CCCC(C)C1 | c1n[nH]cc1CC1CCOCC1 | 267.373 | 73.6512 | 1.08002 | 5 | 2 |
COCC1(COC)C[C@H](O)[C@H](N(C)[C@@H]2C[C@H]2C)C1 | 2,070,773,550 | HEMDRLYFOQDNJP-LPWJVIDDSA-N | 257.374 | 1.129 | 0 | 10 | CDAE | null | COCC1(COC)C[C@@H](N(C)[C@@H]2C[C@H]2C)[C@@H](O)C1 | false | CCCC1(CCC)CC(C)C(C(C)C2CC2C)C1 | C1CCC(NC2CC2)C1 | 257.374 | 70.5458 | 1.1291 | 4 | 1 |
C[C@H](NS(=O)(=O)C[C@H]1CCC[C@H]1C)C(C)(C)C(=O)O | 2,093,556,848 | FXCFXAGTBLUBAY-OUAUKWLOSA-N | 291.413 | 1.841 | 0 | 10 | CDAE | null | C[C@@H]1CCC[C@@H]1CS(=O)(=O)N[C@@H](C)C(C)(C)C(=O)O | false | CC1CCCC1CC(C)(C)CC(C)C(C)(C)C(C)C | C1CCCC1 | 291.413 | 74.3063 | 1.8413 | 3 | 2 |
CNCCN(C[C@@H](C(=O)O)C(F)(F)F)C(C)C | 1,999,283,006 | CJVOBTPHCNJHAA-QMMMGPOBSA-N | 256.268 | 1.179 | 0 | 10 | CDAE | null | CNCCN(C[C@@H](C(=O)O)C(F)(F)F)C(C)C | true | CCCCC(CC(C(C)C)C(C)(C)C)C(C)C | 256.268 | 57.8165 | 1.1793 | 3 | 2 | |
CCCc1cc(=NC(=O)[C@@]23CCC[C@]2(C(=O)O)C3)[nH][nH]1 | 2,207,211,398 | XMYNAYXAGQUYPP-UONOGXRCSA-N | 277.324 | 1.368 | 0 | 10 | CDAE | null | CCCc1cc(=NC(=O)[C@@]23CCC[C@]2(C(=O)O)C3)[nH][nH]1 | true | CCCC1CCC(CC(C)C23CCCC2(C(C)C)C3)C1 | O=C(N=c1cc[nH][nH]1)C12CCCC1C2 | 277.324 | 70.6782 | 1.3676 | 2 | 3 |
C[C@H]1CC[C@@](CO)(NC(=O)[C@]23CO[C@](CF)(C2)C3)C1 | 2,137,896,370 | KVKMKYQFLDSTQD-DEQVHRJGSA-N | 271.332 | 1.172 | 0 | 10 | CDAE | null | C[C@H]1CC[C@@](CO)(NC(=O)[C@]23CO[C@](CF)(C2)C3)C1 | true | CCC1(CC(C)C23CCC(CC)(C2)C3)CCC(C)C1 | O=C(NC1CCCC1)C12COC(C1)C2 | 271.332 | 67.2995 | 1.1724 | 3 | 2 |
CCO[C@@H](C)C(=O)NC/C=C/CNC(=O)C1CC(C)(C)C1 | 1,533,388,680 | HMXGXWAVBONCKT-SYTKJHMZSA-N | 296.411 | 1.636 | 0 | 10 | CDAE | null | CCO[C@@H](C)C(=O)NC/C=C/CNC(=O)C1CC(C)(C)C1 | true | CCCC(C)C(C)CCCCCCC(C)C1CC(C)(C)C1 | C1CCC1 | 296.411 | 82.7524 | 1.6362 | 3 | 2 |
CC(=O)NCCNc1cc(NN)nc2ccccc12 | 2,344,387,910 | LZKYRLMMCQKOHV-UHFFFAOYSA-N | 259.313 | 1.068 | 0 | 10 | CDAE | null | CC(=O)NCCNc1cc(NN)nc2ccccc12 | true | CCC1CC(CCCCC(C)C)C2CCCCC2C1 | c1ccc2ncccc2c1 | 259.313 | 76.7265 | 1.0684 | 5 | 4 |
C[C@H]1CCCN(C(=O)O[C@@H]2CNC[C@H]2C2CC2)C1 | 2,308,220,968 | PDSZLBIRYVLYQZ-WCFLWFBJSA-N | 252.358 | 1.853 | 0 | 10 | CDAE | null | C[C@H]1CCCN(C(=O)O[C@@H]2CNC[C@H]2C2CC2)C1 | true | CC1CCCC(C(C)CC2CCCC2C2CC2)C1 | O=C(OC1CNCC1C1CC1)N1CCCCC1 | 252.358 | 69.3237 | 1.8529 | 3 | 1 |
C[C@@H]1CCO[C@@H]1C[C@@]1(C(=O)O)CNCC(C)(C)C1 | 2,052,060,704 | WMWQPRXDXKBQOE-GYSYKLTISA-N | 255.358 | 1.892 | 0 | 10 | CDAE | null | C[C@@H]1CCO[C@@H]1C[C@@]1(C(=O)O)CNCC(C)(C)C1 | true | CC1CCCC1CC1(C(C)C)CCCC(C)(C)C1 | C1CNCC(CC2CCCO2)C1 | 255.358 | 69.4745 | 1.892 | 3 | 2 |
CSCc1cccc(C[C@H](N)CN2CCOCC2)c1 | 2,099,494,620 | IQHKCBFHKWEHOF-HNNXBMFYSA-N | 280.437 | 1.752 | 0 | 10 | CDAE | null | CSCc1cccc(C[C@H](N)CN2CCOCC2)c1 | true | CCCC1CCCC(CC(C)CC2CCCCC2)C1 | c1ccc(CCCN2CCOCC2)cc1 | 280.437 | 82.5994 | 1.7516 | 4 | 1 |
CCc1cnc(N[C@H](C(=O)O)[C@H](O)C(F)(F)F)s1 | 2,318,941,892 | QXWPHBPEZYSEFS-WDSKDSINSA-N | 284.259 | 1.494 | 0 | 10 | CDAE | null | CCc1cnc(N[C@H](C(=O)O)[C@H](O)C(F)(F)F)s1 | true | CCC1CCC(CC(C(C)C)C(C)C(C)(C)C)C1 | c1cscn1 | 284.259 | 58.6003 | 1.4938 | 5 | 3 |
CC[C@@]1(C)NC(=O)CCN(C[C@@]2(C)CCCOC2)C1=O | 2,190,178,863 | CTVBISWWZPVPFR-HUUCEWRRSA-N | 282.384 | 1.32 | 0 | 10 | CDAE | null | CC[C@@]1(C)NC(=O)CCN(C[C@@]2(C)CCCOC2)C1=O | true | CCC1(C)CC(C)CCC(CC2(C)CCCCC2)C1C | O=C1CCN(CC2CCCOC2)C(=O)CN1 | 282.384 | 76.1957 | 1.3203 | 3 | 1 |
CO[C@@H]1C[C@H](C)CN(C(=O)C2C[C@@H]3CC[C@H](C2)N3)C1 | 2,140,957,940 | FEOPSNCPZAKFDW-APYLGABCSA-N | 266.385 | 1.4 | 0 | 10 | CDAE | null | CO[C@@H]1C[C@H](C)CN(C(=O)C2C[C@H]3CC[C@@H](C2)N3)C1 | false | CCC1CC(C)CC(C(C)C2CC3CCC(C3)C2)C1 | O=C(C1CC2CCC(C1)N2)N1CCCCC1 | 266.385 | 73.8277 | 1.4004 | 3 | 1 |
NC(=S)C1(NC(=O)CCCc2ccccc2)CC1 | 695,190,149 | DCTGWLYOGPYSHD-UHFFFAOYSA-N | 262.378 | 1.944 | 0 | 10 | CDAE | null | NC(=S)C1(NC(=O)CCCc2ccccc2)CC1 | true | CC(CCCC1CCCCC1)CC1(C(C)C)CC1 | O=C(CCCc1ccccc1)NC1CC1 | 262.378 | 76.2731 | 1.9442 | 2 | 2 |
C[C@H]1CCS[C@H]1C(=O)NC[C@@H]1C[C@@H]1CC(=O)O | 2,299,397,311 | AGFDCPXIFHYXKX-QCBRBAQYSA-N | 257.355 | 1.355 | 0 | 10 | CDAE | null | C[C@H]1CCS[C@H]1C(=O)NC[C@@H]1C[C@@H]1CC(=O)O | true | CC(C)CC1CC1CCC(C)C1CCCC1C | O=C(NCC1CC1)C1CCCS1 | 257.355 | 66.8865 | 1.355 | 3 | 2 |
Cc1cc2occc2c([C@H](O)C[C@H]2CNCCO2)n1 | 2,268,955,645 | ZOQRVJGMKMSXEA-CMPLNLGQSA-N | 262.309 | 1.548 | 0 | 10 | CDAE | null | Cc1cc2occc2c([C@H](O)C[C@H]2CNCCO2)n1 | true | CC1CC2CCCC2C(C(C)CC2CCCCC2)C1 | c1cc2occc2c(CCC2CNCCO2)n1 | 262.309 | 70.9325 | 1.54812 | 5 | 2 |
NC(=O)[C@H]1OCC[C@@H]1NCCSC1CCCCC1 | 2,053,792,013 | LVLFGGVWEPJALK-RYUDHWBXSA-N | 272.414 | 1.285 | 0 | 10 | CDAE | null | NC(=O)[C@H]1OCC[C@@H]1NCCSC1CCCCC1 | true | CC(C)C1CCCC1CCCCC1CCCCC1 | C1CCC(SCCNC2CCOC2)CC1 | 272.414 | 74.6731 | 1.2847 | 4 | 2 |
C[C@H](NC(=O)N(C)CCN1CCCC1)C1(C)CC1 | 1,521,260,516 | IQHADMIYPROYBF-LBPRGKRZSA-N | 253.39 | 1.912 | 0 | 10 | CDAE | null | C[C@H](NC(=O)N(C)CCN1CCCC1)C1(C)CC1 | true | CC(CCC1CCCC1)C(C)CC(C)C1(C)CC1 | O=C(NCCN1CCCC1)NCC1CC1 | 253.39 | 73.6387 | 1.9122 | 2 | 1 |
CN[C@H](C[C@@H]1[C@H]2C[C@@H]3[C@H]1[C@@H]3C2)C1(S(C)(=O)=O)CCC1 | 2,134,521,332 | MGFODOKAEHMVAF-YOVYLDAJSA-N | 283.437 | 1.834 | 0 | 10 | CDAE | null | CN[C@H](C[C@@H]1[C@@H]2C[C@@H]3[C@H](C2)[C@H]13)C1(S(C)(=O)=O)CCC1 | false | CCC(CC1C2CC3C(C2)C13)C1(C(C)(C)C)CCC1 | C1CC(CCC2C3CC4C(C3)C24)C1 | 283.437 | 75.5745 | 1.8338 | 3 | 1 |
CCCN(C)CCNC(=O)c1ccc(NN)cc1C | 688,921,378 | LYQPUNRCZCRSDX-UHFFFAOYSA-N | 264.373 | 1.352 | 0 | 10 | CDAE | null | CCCN(C)CCNC(=O)c1ccc(NN)cc1C | true | CCCC(C)CCCC(C)C1CCC(CC)CC1C | c1ccccc1 | 264.373 | 79.1103 | 1.35222 | 4 | 3 |
COCCNC[C@@H](Cc1csc(C2CC2)n1)OC | 2,037,253,878 | KOMOQRDTKVLXAX-GFCCVEGCSA-N | 270.398 | 1.814 | 0 | 10 | CDAE | null | COCCNC[C@@H](Cc1csc(C2CC2)n1)OC | true | CCCCCCC(CC)CC1CCC(C2CC2)C1 | c1csc(C2CC2)n1 | 270.398 | 73.3357 | 1.814 | 5 | 1 |
CCOC(=O)[C@H]1COC[C@@H]1NC(=O)c1cccs1 | 260,127,357 | ZOMSPHSUHJITON-IUCAKERBSA-N | 269.322 | 1.056 | 0 | 10 | CDAE | null | CCOC(=O)[C@H]1COC[C@@H]1NC(=O)c1cccs1 | true | CCCC(C)C1CCCC1CC(C)C1CCCC1 | O=C(NC1CCOC1)c1cccs1 | 269.322 | 66.5152 | 1.056 | 5 | 1 |
COc1ccc([C@H](O)[C@@H]2C[C@H](N)CCO2)c(C)c1C | 2,269,175,346 | KLMFSKNRJQOOLA-UGFHNGPFSA-N | 265.353 | 1.852 | 0 | 10 | CDAE | null | COc1ccc([C@H](O)[C@@H]2C[C@H](N)CCO2)c(C)c1C | true | CCC1CCC(C(C)C2CCCC(C)C2)C(C)C1C | c1ccc(CC2CCCCO2)cc1 | 265.353 | 74.3772 | 1.85174 | 4 | 2 |
C[C@@H]1CC[C@H]1NC(=O)N1C[C@@H](C(=O)O)CC(C)(C)C1 | 2,115,478,248 | QUVGYLMNYPIOGX-OUAUKWLOSA-N | 268.357 | 1.927 | 0 | 10 | CDAE | null | C[C@@H]1CC[C@H]1NC(=O)N1C[C@@H](C(=O)O)CC(C)(C)C1 | true | CC(C)C1CC(C(C)CC2CCC2C)CC(C)(C)C1 | O=C(NC1CCC1)N1CCCCC1 | 268.357 | 71.8145 | 1.9272 | 2 | 2 |
COCCOC1CCN(C[C@@H](N)CC2CCC2)CC1 | 2,126,669,703 | PYJZUMTZQANJSO-AWEZNQCLSA-N | 270.417 | 1.631 | 0 | 10 | CDAE | null | COCCOC1CCN(C[C@@H](N)CC2CCC2)CC1 | true | CCCCCC1CCC(CC(C)CC2CCC2)CC1 | C1CCN(CCCC2CCC2)CC1 | 270.417 | 77.2234 | 1.6313 | 4 | 1 |
Cc1ocnc1CCNC(=O)[C@H]1CNC(C)(C)C1 | 2,065,667,262 | JHKBHNADYPVCHI-SNVBAGLBSA-N | 251.33 | 1.03 | 0 | 10 | CDAE | null | Cc1ocnc1CCNC(=O)[C@H]1CNC(C)(C)C1 | true | CC1CCCC1CCCC(C)C1CCC(C)(C)C1 | O=C(NCCc1cocn1)C1CCNC1 | 251.33 | 68.1424 | 1.02982 | 4 | 2 |
Cc1c(N2CCN(C)[C@@H]3C[C@H]32)ccnc1CNC1CC1 | 2,205,623,026 | YVEFYTMGKBJVMP-HZPDHXFCSA-N | 272.396 | 1.535 | 0 | 10 | CDAE | null | Cc1c(N2CCN(C)[C@@H]3C[C@H]32)ccnc1CNC1CC1 | true | CC1CCC(C2CCCC(CCC3CC3)C2C)C2CC12 | c1cc(N2CCNC3CC32)cc(CNC2CC2)n1 | 272.396 | 81.0047 | 1.53472 | 4 | 1 |
CO[C@@H](C)CCC(=O)N(C)[C@H](C)CNCc1cnn(C)c1 | 1,482,274,609 | AJWGLGZZXFUAKY-OLZOCXBDSA-N | 296.415 | 1.172 | 0 | 10 | CDAE | null | CO[C@@H](C)CCC(=O)N(C)[C@H](C)CNCc1cnn(C)c1 | true | CCC(C)CCC(C)C(C)C(C)CCCC1CCC(C)C1 | c1cn[nH]c1 | 296.415 | 82.8517 | 1.1717 | 5 | 1 |
CC1(C(=O)N2C[C@@H]3CC[C@H](N)[C@H]3C2)CC(F)(F)C1 | 720,481,816 | ICIGGKDNGQMUQI-GUBZILKMSA-N | 258.312 | 1.618 | 0 | 10 | CDAE | null | CC1(C(=O)N2C[C@@H]3CC[C@H](N)[C@H]3C2)CC(F)(F)C1 | true | CC1CCC2CC(C(C)C3(C)CC(C)(C)C3)CC12 | O=C(C1CCC1)N1CC2CCCC2C1 | 258.312 | 63.0574 | 1.6175 | 2 | 1 |
COc1cnc(F)c(NC(=O)C2(C(=O)NC3CC3)CC2)c1 | 913,174,862 | BADSBAGLJLYPOH-UHFFFAOYSA-N | 293.298 | 1.227 | 0 | 10 | CDAE | null | COc1cnc(F)c(NC(=O)C2(C(=O)NC3CC3)CC2)c1 | true | CCC1CCC(C)C(CC(C)C2(C(C)CC3CC3)CC2)C1 | O=C(Nc1cccnc1)C1(C(=O)NC2CC2)CC1 | 293.298 | 72.2084 | 1.2266 | 4 | 2 |
CCO[C@H]1CCCC[C@H]1Nc1ncnc(N)c1N | 2,223,316,083 | NPVDIHOXZQUEEF-BDAKNGLRSA-N | 251.334 | 1.401 | 0 | 10 | CDAE | null | CCO[C@H]1CCCC[C@H]1Nc1ncnc(N)c1N | true | CCCC1CCCCC1CC1CCCC(C)C1C | c1cc(NC2CCCCC2)ncn1 | 251.334 | 72.1495 | 1.4006 | 6 | 3 |
Cc1ccc(CCS[C@H](C)C(=O)NCC(=O)O)nc1 | 2,230,989,320 | UJUMSWAPKOOCQG-SNVBAGLBSA-N | 282.365 | 1.255 | 0 | 10 | CDAE | null | Cc1ccc(CCS[C@H](C)C(=O)NCC(=O)O)nc1 | true | CC(C)CCC(C)C(C)CCCC1CCC(C)CC1 | c1ccncc1 | 282.365 | 75.2435 | 1.25502 | 4 | 2 |
CO[C@@H]([C@@H]1CCCO1)[C@@H](CCCOCC1CC1)NN | 2,128,346,676 | NRMSIQZXSDKOSN-HZSPNIEDSA-N | 272.389 | 1.219 | 0 | 10 | CDAE | null | CO[C@@H]([C@@H]1CCCO1)[C@@H](CCCOCC1CC1)NN | true | CCC(CCCCCC1CC1)C(CC)C1CCCC1 | C(CCOCC1CC1)CCC1CCCO1 | 272.389 | 73.6591 | 1.2191 | 5 | 2 |
CN[C@H](c1nccc(C)n1)c1nc(OC)ccc1F | 2,337,037,585 | GWRLBMAEGMFIDF-LBPRGKRZSA-N | 262.288 | 1.637 | 0 | 10 | CDAE | null | CN[C@H](c1nccc(C)n1)c1nc(OC)ccc1F | true | CCC1CCC(C)C(C(CC)C2CCCC(C)C2)C1 | c1ccc(Cc2ncccn2)nc1 | 262.288 | 68.4187 | 1.63652 | 5 | 1 |
C[C@@H]1CC[C@](CN)(N(C)CC2COCCOC2)[C@H](C)C1 | 2,188,051,821 | ZHMCXHLISIKLGA-IIAWOOMASA-N | 284.444 | 1.735 | 0 | 10 | CDAE | null | C[C@@H]1CC[C@](CN)(N(C)CC2COCCOC2)[C@H](C)C1 | true | CCC1(C(C)CC2CCCCCC2)CCC(C)CC1C | C1CCC(NCC2COCCOC2)CC1 | 284.444 | 81.7224 | 1.7348 | 4 | 1 |
CCN(CCCNC(=O)C[C@H]1CCC(=O)NC1)CC(C)C | 1,707,452,776 | RYQBEHMVZHCLAE-CQSZACIVSA-N | 297.443 | 1.387 | 0 | 10 | CDAE | null | CCN(CCCNC(=O)C[C@H]1CCC(=O)NC1)CC(C)C | true | CCC(CCCCC(C)CC1CCC(C)CC1)CC(C)C | O=C1CCCCN1 | 297.443 | 84.9294 | 1.3869 | 3 | 2 |
CC(C)c1nc(NC(=O)c2cnn3c2NC[C@@H](C)C3)n[nH]1 | 1,361,716,510 | CVZMEHJBZDUJIB-MRVPVSSYSA-N | 289.343 | 1.439 | 0 | 10 | CDAE | null | CC(C)c1nc(NC(=O)c2cnn3c2NC[C@@H](C)C3)n[nH]1 | true | CC1CCC2C(CCC2C(C)CC2CCC(C(C)C)C2)C1 | O=C(Nc1nc[nH]n1)c1cnn2c1NCCC2 | 289.343 | 78.3056 | 1.4385 | 6 | 3 |
CC(C)N1C[C@H](O)[C@@H](NC2[C@H]3CCCCC[C@H]23)C1 | 2,048,388,955 | YLGXHKDRCYCACP-XUXIUFHCSA-N | 252.402 | 1.608 | 0 | 10 | CDAE | null | CC(C)N1C[C@H](NC2[C@H]3CCCCC[C@H]23)[C@@H](O)C1 | false | CC(C)C1CC(C)C(CC2C3CCCCCC32)C1 | C1CCC2C(CC1)C2NC1CCNC1 | 252.402 | 73.4925 | 1.6082 | 3 | 2 |
C[C@H](O)[C@@H]1C[C@H]1NC(=O)c1cccc(N)c1Br | 1,908,468,778 | PUXWXTIVZLKJFE-KADJCCMJSA-N | 299.168 | 1.53 | 0 | 10 | CDAE | null | C[C@H](O)[C@@H]1C[C@H]1NC(=O)c1cccc(N)c1Br | true | CC(C)C1CC1CC(C)C1CCCC(C)C1C | O=C(NC1CC1)c1ccccc1 | 299.168 | 69.5964 | 1.5304 | 3 | 3 |
C[C@H](COc1ccccc1)NC(=O)c1cnc(N)cn1 | 1,969,097,343 | SLLXGDJEKPLPES-SNVBAGLBSA-N | 272.308 | 1.256 | 0 | 10 | CDAE | null | C[C@H](COc1ccccc1)NC(=O)c1cnc(N)cn1 | true | CC1CCC(C(C)CC(C)CCC2CCCCC2)CC1 | O=C(NCCOc1ccccc1)c1cnccn1 | 272.308 | 75.3096 | 1.2561 | 5 | 2 |
Cc1c(NC[C@@H]2CCNC2)ncnc1OC(C)(C)C | 1,908,369,479 | WCUVEUANZHIXGJ-LLVKDONJSA-N | 264.373 | 1.984 | 0 | 10 | CDAE | null | Cc1c(NC[C@@H]2CCNC2)ncnc1OC(C)(C)C | true | CC1C(CCC2CCCC2)CCCC1CC(C)(C)C | c1cc(NCC2CCNC2)ncn1 | 264.373 | 76.6164 | 1.98372 | 5 | 2 |
CC(C)[C@@](CN1C[C@H]2CC[C@@]1(F)C2)(NC1CC1)C(N)=O | 2,207,808,494 | LTUDUXXQHHCIQV-TUKIKUTGSA-N | 283.391 | 1.4 | 0 | 10 | CDAE | null | CC(C)[C@@](CN1C[C@H]2CC[C@@]1(F)C2)(NC1CC1)C(N)=O | true | CC(C)C(CC1CC1)(CC1CC2CCC1(C)C2)C(C)C | C(CN1CC2CCC1C2)NC1CC1 | 283.391 | 75.6741 | 1.4 | 3 | 2 |
Cn1ncc(F)c1[C@]1(N)COC2(CCCCC2)C1 | 2,058,583,390 | NLGNGTYTNQYAHO-CYBMUJFWSA-N | 253.321 | 1.836 | 0 | 10 | CDAE | null | Cn1ncc(F)c1[C@]1(N)COC2(CCCCC2)C1 | true | CC1CCC(C)C1C1(C)CCC2(CCCCC2)C1 | c1cc(C2COC3(CCCCC3)C2)[nH]n1 | 253.321 | 65.4164 | 1.8364 | 4 | 1 |
CC[C@H](C)CNC[C@@H]1CCCN1C(=O)c1cnns1 | 1,368,095,714 | AUOGMSBMUUNEFC-QWRGUYRKSA-N | 282.413 | 1.778 | 0 | 10 | CDAE | null | CC[C@H](C)CNC[C@@H]1CCCN1C(=O)c1cnns1 | true | CCC(C)CCCC1CCCC1C(C)C1CCCC1 | O=C(c1cnns1)N1CCCC1 | 282.413 | 76.2922 | 1.7784 | 5 | 1 |
CCc1cnn(CC)c1[C@@H](O)[C@@H]1[C@H]2COCC[C@H]21 | 2,310,304,523 | AAWYDFOQSRZVOR-UHXUPSOCSA-N | 250.342 | 1.781 | 0 | 10 | CDAE | null | CCc1cnn(CC)c1[C@@H](O)[C@H]1[C@@H]2CCOC[C@@H]21 | false | CCC1CCC(CC)C1C(C)C1C2CCCCC21 | c1cc(CC2C3CCOCC32)[nH]n1 | 250.342 | 68.1448 | 1.7813 | 4 | 1 |
Brc1ccc(N[C@@H]2CO[C@@H]3CNC[C@@H]23)cc1 | 1,984,023,335 | DMJRXJPIBFBXAB-QJPTWQEYSA-N | 283.169 | 1.848 | 0 | 10 | CDAE | null | Brc1ccc(N[C@@H]2CO[C@@H]3CNC[C@@H]23)cc1 | true | CC1CCC(CC2CCC3CCCC32)CC1 | c1ccc(NC2COC3CNCC23)cc1 | 283.169 | 67.6524 | 1.8478 | 3 | 2 |
Cc1nn(C)cc1CNCCCN(C)C(=O)[C@H]1CC12CC2 | 1,733,128,116 | WXYBNLNYODROAU-CQSZACIVSA-N | 290.411 | 1.467 | 0 | 10 | CDAE | null | Cc1nn(C)cc1CNCCCN(C)C(=O)[C@H]1CC12CC2 | true | CC1CC(C)C(CCCCCC(C)C(C)C2CC23CC3)C1 | O=C(NCCCNCc1cn[nH]c1)C1CC12CC2 | 290.411 | 81.6797 | 1.46672 | 4 | 1 |
CO[C@H]1CN(C(=O)[C@H](N)CC(C)(C)C)CC12CC2 | 1,967,350,373 | YWYHFEXEZPIOPG-MNOVXSKESA-N | 254.374 | 1.387 | 0 | 10 | CDAE | null | CO[C@H]1CN(C(=O)[C@H](N)CC(C)(C)C)CC12CC2 | true | CCC1CC(C(C)C(C)CC(C)(C)C)CC12CC2 | C1CC2(CC2)CN1 | 254.374 | 71.0914 | 1.3873 | 3 | 1 |
Fc1ncc(F)c(N2CCC([C@@H]3CCCNC3)CC2)n1 | 2,187,177,708 | OPCSFIQAHGDPMT-LLVKDONJSA-N | 282.338 | 1.971 | 0 | 10 | CDAE | null | Fc1ncc(F)c(N2CCC([C@@H]3CCCNC3)CC2)n1 | true | CC1CCC(C)C(C2CCC(C3CCCCC3)CC2)C1 | c1cc(N2CCC(C3CCCNC3)CC2)ncn1 | 282.338 | 72.4787 | 1.9708 | 4 | 1 |
C[C@@H]1CSC[C@@H]1N[C@]1(C(=O)O)CN[C@@H]1C(C)(C)C | 2,324,627,326 | AHKMCWBNGGBKDP-BSTOTGJRSA-N | 272.414 | 1.169 | 0 | 10 | CDAE | null | C[C@@H]1CSC[C@@H]1N[C@]1(C(=O)O)CN[C@@H]1C(C)(C)C | true | CC1CCCC1CC1(C(C)C)CCC1C(C)(C)C | C1CC(NC2CNC2)CS1 | 272.414 | 75.0252 | 1.1688 | 4 | 3 |
CC(C)CC1(C(=O)N=c2nc(CN)[nH]n2C)CCCC1 | 1,876,261,125 | AJMSMCSWNXGYGD-UHFFFAOYSA-N | 279.388 | 1.241 | 0 | 10 | CDAE | null | CC(C)CC1(C(=O)N=c2nc(CN)[nH]n2C)CCCC1 | true | CCC1CC(C)C(CC(C)C2(CC(C)C)CCCC2)C1 | O=C(N=c1nc[nH][nH]1)C1CCCC1 | 279.388 | 76.3761 | 1.2407 | 4 | 2 |
O[C@@]1(c2nc(Br)cs2)CN2CC[C@H]1C2 | 1,955,282,102 | LYSQRSOTEPUKSJ-RCOVLWMOSA-N | 275.171 | 1.429 | 0 | 10 | CDAE | null | O[C@@]1(c2nc(Br)cs2)CN2CC[C@H]1C2 | true | CC1CCC(C2(C)CC3CCC2C3)C1 | c1csc(C2CN3CCC2C3)n1 | 275.171 | 58.2578 | 1.4287 | 4 | 1 |
CN(Cc1cccn2nncc12)C(=O)c1cc(N)cs1 | 2,185,938,227 | RLAFVLMYWCCZCZ-UHFFFAOYSA-N | 287.348 | 1.645 | 0 | 10 | CDAE | null | CN(Cc1cccn2nncc12)C(=O)c1cc(N)cs1 | true | CC1CCC(C(C)C(C)CC2CCCC3CCCC32)C1 | O=C(NCc1cccn2nncc12)c1cccs1 | 287.348 | 77.5159 | 1.6452 | 6 | 1 |
Cc1nc(Cl)ncc1C(=O)N1C[C@@H](C)[C@@H](CC(=O)O)C1 | 2,169,476,977 | QKSUMSGDVAFTAS-APPZFPTMSA-N | 297.742 | 1.621 | 0 | 10 | CDAE | null | Cc1nc(Cl)ncc1C(=O)N1C[C@H](CC(=O)O)[C@H](C)C1 | false | CC(C)CC1CC(C(C)C2CCC(C)CC2C)CC1C | O=C(c1cncnc1)N1CCCC1 | 297.742 | 72.5893 | 1.62122 | 4 | 1 |
Cn1cccc1C(=O)N1CCC2(CCC2)[C@H](CO)C1 | 1,974,468,272 | ZHWYDJFXBIFAFA-LBPRGKRZSA-N | 262.353 | 1.65 | 0 | 10 | CDAE | null | Cn1cccc1C(=O)N1CCC2(CCC2)[C@H](CO)C1 | true | CCC1CC(C(C)C2CCCC2C)CCC12CCC2 | O=C(c1ccc[nH]1)N1CCC2(CCC2)CC1 | 262.353 | 72.7933 | 1.6498 | 3 | 1 |
Cc1c(F)cc(C(N)=O)cc1NC(=O)[C@@H]1CCCO[C@H]1C | 188,816,496 | HEENEOVTCVRSBX-GXSJLCMTSA-N | 294.326 | 1.987 | 0 | 10 | CDAE | null | Cc1c(F)cc(C(N)=O)cc1NC(=O)[C@@H]1CCCO[C@H]1C | true | CC(C)C1CC(C)C(C)C(CC(C)C2CCCCC2C)C1 | O=C(Nc1ccccc1)C1CCCOC1 | 294.326 | 76.4226 | 1.98662 | 3 | 2 |
CCN[C@@H]1CCCC[C@@H]1NC(=O)c1ccncc1OC | 715,621,435 | GKLGXXRFVUYRKX-OLZOCXBDSA-N | 277.368 | 1.741 | 0 | 10 | CDAE | null | CCN[C@@H]1CCCC[C@@H]1NC(=O)c1ccncc1OC | true | CCCC1CCCCC1CC(C)C1CCCCC1CC | O=C(NC1CCCCC1)c1ccncc1 | 277.368 | 77.9759 | 1.7407 | 4 | 2 |
C[C@@H](C(=O)Nc1cnc(CC2CC2)nc1)n1ccnc1 | 1,362,431,188 | IHVZRLBBPDXHCO-JTQLQIEISA-N | 271.324 | 1.825 | 0 | 10 | CDAE | null | C[C@@H](C(=O)Nc1cnc(CC2CC2)nc1)n1ccnc1 | true | CC(CC1CCC(CC2CC2)CC1)C(C)C1CCCC1 | O=C(Cn1ccnc1)Nc1cnc(CC2CC2)nc1 | 271.324 | 74.0277 | 1.8253 | 5 | 1 |
C[C@@H]1CC[C@@H](CN=c2c(N)c[nH]c3cccnc23)O1 | 2,336,928,298 | IVDFFIFMXNQGJI-ZJUUUORDSA-N | 258.325 | 1.613 | 0 | 10 | CDAE | null | C[C@@H]1CC[C@@H](CN=c2c(N)c[nH]c3cccnc23)O1 | true | CC1CCC(CCC2C(C)CCC3CCCCC32)C1 | c1cnc2c(=NCC3CCCO3)cc[nH]c2c1 | 258.325 | 74.5051 | 1.6133 | 4 | 2 |
C[C@@H]1CCN[C@H]1CN=c1nc(Br)[nH]s1 | 1,954,931,979 | GEWKRWSNPQNDGW-RITPCOANSA-N | 277.191 | 1.132 | 0 | 10 | CDAE | null | C[C@@H]1CCN[C@H]1CN=c1nc(Br)[nH]s1 | true | CC1CCC(CCC2CCCC2C)C1 | c1nc(=NCC2CCCN2)s[nH]1 | 277.191 | 60.1664 | 1.1324 | 4 | 2 |
CN(NCc1cc(C(F)F)no1)S(=O)(=O)C1CCC1 | 2,339,725,296 | GFKBNLUZBKJZMT-UHFFFAOYSA-N | 295.311 | 1.431 | 0 | 10 | CDAE | null | CN(NCc1cc(C(F)F)no1)S(=O)(=O)C1CCC1 | true | CC(C)C1CCC(CCC(C)C(C)(C)C2CCC2)C1 | O=S(=O)(NNCc1ccno1)C1CCC1 | 295.311 | 62.6215 | 1.4309 | 5 | 1 |
CCO[C@@H]1C[C@H]1COC(=O)[C@H]1CCCCN1CC | 249,061,066 | ZYOMOBKGTSJXAT-YNEHKIRRSA-N | 255.358 | 1.829 | 0 | 10 | CDAE | null | CCO[C@@H]1C[C@H]1COC(=O)[C@H]1CCCCN1CC | true | CCCC1CC1CCC(C)C1CCCCC1CC | O=C(OCC1CC1)C1CCCCN1 | 255.358 | 69.366 | 1.829 | 4 | 0 |
Cc1csc(=O)n1CCCC(=O)N[C@@H](C)C[C@@H](C)O | 228,185,205 | RRRZYBRXBFFZHI-GXSJLCMTSA-N | 286.397 | 1.274 | 0 | 10 | CDAE | null | Cc1csc(=O)n1CCCC(=O)N[C@@H](C)C[C@@H](C)O | true | CC(C)CC(C)CC(C)CCCC1C(C)CCC1C | O=c1[nH]ccs1 | 286.397 | 76.4525 | 1.27402 | 5 | 2 |
CS(=O)(=O)c1cccc(NC[C@@]23CC[C@@H](CO2)C3)c1N | 2,193,281,420 | GKZXXSGQOZPVCZ-YGRLFVJLSA-N | 296.392 | 1.653 | 0 | 10 | CDAE | null | CS(=O)(=O)c1cccc(NC[C@@]23CC[C@@H](CO2)C3)c1N | true | CC1C(CCC23CCC(CC2)C3)CCCC1C(C)(C)C | c1ccc(NCC23CCC(CO2)C3)cc1 | 296.392 | 78.4779 | 1.6533 | 5 | 2 |
C[C@H](C(=O)O)[C@H](N)[C@@H]1[C@H](C)CCN1C(=O)OC(C)(C)C | 1,927,643,909 | WQJPGHHDKHIKDI-RCWTZXSCSA-N | 286.372 | 1.68 | 0 | 10 | CDAE | null | C[C@@H]1CCN(C(=O)OC(C)(C)C)[C@@H]1[C@@H](N)[C@H](C)C(=O)O | false | CC(C)C(C)C(C)C1C(C)CCC1C(C)CC(C)(C)C | C1CCNC1 | 286.372 | 75.2842 | 1.6799 | 4 | 2 |
O=C([C@@H]1CNC2(CCC2)C1)N1CC[C@@H]2C[C@@H](O)CC[C@@H]21 | 2,166,202,679 | YLJRJCKAVQGLRU-RFGFWPKPSA-N | 278.396 | 1.281 | 0 | 10 | CDAE | null | O=C([C@@H]1CNC2(CCC2)C1)N1CC[C@@H]2C[C@@H](O)CC[C@@H]21 | true | CC1CCC2C(CCC2C(C)C2CCC3(CCC3)C2)C1 | O=C(C1CNC2(CCC2)C1)N1CCC2CCCCC21 | 278.396 | 76.1575 | 1.2805 | 3 | 2 |
Cc1ncnc([C@H](O)[C@]2(C)C[C@H](N)CCO2)c1C | 2,085,506,262 | BRTCPBDJIFADMR-WXHSDQCUSA-N | 251.33 | 1.023 | 0 | 10 | CDAE | null | Cc1ncnc([C@H](O)[C@]2(C)C[C@H](N)CCO2)c1C | true | CC1CCCC(C)(C(C)C2CCCC(C)C2C)C1 | c1cc(CC2CCCCO2)ncn1 | 251.33 | 68.0322 | 1.02324 | 5 | 2 |
COCCCCN(C)C(=O)C1(C(=N)NO)CC(C)C1 | 397,341,130 | MKTUUKNVDXVCBT-UHFFFAOYSA-N | 271.361 | 1.244 | 0 | 10 | CDAE | null | COCCCCN(C)C(=O)C1(C(=N)NO)CC(C)C1 | true | CCCCCCC(C)C(C)C1(C(C)CC)CC(C)C1 | C1CCC1 | 271.361 | 72.2269 | 1.24377 | 4 | 3 |
F[C@@H]1CNCC[C@@H]1CN1CC(N2CCC(F)(F)CC2)C1 | 2,183,739,119 | STEGLQHFMYGARU-DGCLKSJQSA-N | 291.361 | 1.349 | 0 | 10 | CDAE | null | F[C@@H]1CNCC[C@@H]1CN1CC(N2CCC(F)(F)CC2)C1 | true | CC1CCCCC1CC1CC(C2CCC(C)(C)CC2)C1 | C1CCN(C2CN(CC3CCNCC3)C2)CC1 | 291.361 | 71.8547 | 1.3493 | 3 | 1 |
Cc1sc(N2CCc3nnccc3C2)nc1[C@H](C)N | 2,104,954,868 | SGSLQMJRRPZPFB-QMMMGPOBSA-N | 275.381 | 1.824 | 0 | 10 | CDAE | null | Cc1sc(N2CCc3nnccc3C2)nc1[C@H](C)N | true | CC(C)C1CC(C2CCC3CCCCC3C2)CC1C | c1cc2c(nn1)CCN(c1nccs1)C2 | 275.381 | 76.2394 | 1.82392 | 6 | 1 |
N=C(N)c1ccc(OCCOCC23CC(CO2)C3)cc1 | 2,289,237,534 | YLESOFNIESTMJM-UHFFFAOYSA-N | 276.336 | 1.545 | 0 | 10 | CDAE | null | N=C(N)c1ccc(OCCOCC23CC(CO2)C3)cc1 | true | CC(C)C1CCC(CCCCCC23CCC(C2)C3)CC1 | c1ccc(OCCOCC23CC(CO2)C3)cc1 | 276.336 | 75.1791 | 1.54507 | 4 | 2 |
O[C@H]1CC(F)(F)C[C@@H]1NC[C@H](F)C1CCOCC1 | 2,222,386,232 | AGMCOSFGFUUPEP-DCAQKATOSA-N | 267.291 | 1.499 | 0 | 10 | CDAE | null | O[C@H]1CC(F)(F)C[C@@H]1NC[C@H](F)C1CCOCC1 | true | CC(CCC1CC(C)(C)CC1C)C1CCCCC1 | C1CCC(NCCC2CCOCC2)C1 | 267.291 | 60.4175 | 1.4993 | 3 | 2 |
CN[C@@H](C1CC2(CC2)C1)C12COC(COC)(C1)C2 | 2,085,231,125 | QBFPTQQRPXBORS-GRTSSRMGSA-N | 251.37 | 1.96 | 0 | 10 | CDAE | null | CN[C@@H](C1CC2(CC2)C1)C12COC(COC)(C1)C2 | true | CCCC12CCC(C(CC)C3CC4(CC4)C3)(C1)C2 | C1CC12CC(CC13COC(C1)C3)C2 | 251.37 | 69.4647 | 1.9602 | 3 | 1 |
CCCN(CC(C)C)C(=O)C(=O)N[C@H]1COC2(CCC2)C1 | 830,084,339 | CTSQSANAXLPQHY-CYBMUJFWSA-N | 296.411 | 1.709 | 0 | 10 | CDAE | null | CCCN(CC(C)C)C(=O)C(=O)N[C@H]1COC2(CCC2)C1 | true | CCCC(CC(C)C)C(C)C(C)CC1CCC2(CCC2)C1 | C1COC2(C1)CCC2 | 296.411 | 80.7907 | 1.7088 | 3 | 1 |
CN1CC[C@H](Nc2ccc3nnc(C(F)(F)F)n3n2)C1 | 48,893,972 | OCZHPOXIXBAOJM-ZETCQYMHSA-N | 286.261 | 1.259 | 0 | 10 | CDAE | null | CN1CC[C@H](Nc2ccc3nnc(C(F)(F)F)n3n2)C1 | true | CC1CCC(CC2CCC3CCC(C(C)(C)C)C3C2)C1 | c1cc2nncn2nc1NC1CCNC1 | 286.261 | 65.3087 | 1.2591 | 6 | 1 |
CCSc1cccnc1C(=O)N[C@@H]1CC[C@@H](O)[C@@H](O)C1 | 1,363,713,195 | PCMQLVZTVMJJLD-MXWKQRLJSA-N | 296.392 | 1.198 | 0 | 10 | CDAE | null | CCSc1cccnc1C(=O)N[C@@H]1CC[C@@H](O)[C@@H](O)C1 | true | CCCC1CCCCC1C(C)CC1CCC(C)C(C)C1 | O=C(NC1CCCCC1)c1ccccn1 | 296.392 | 77.7538 | 1.1977 | 5 | 3 |
CC/C=C(/C)C(=O)N1CC[C@H](NC(=O)c2ccn(C)c2)C1 | 1,352,798,865 | UOSXRGVVHNWOFM-VDFGQWLZSA-N | 289.379 | 1.712 | 0 | 10 | CDAE | null | CC/C=C(/C)C(=O)N1CC[C@H](NC(=O)c2ccn(C)c2)C1 | true | CCCC(C)C(C)C1CCC(CC(C)C2CCC(C)C2)C1 | O=C(NC1CCNC1)c1cc[nH]c1 | 289.379 | 81.9122 | 1.7121 | 3 | 1 |
Cc1cc(C(N)=S)c(N(C)C[C@@H]2C(F)(F)C23CC3)nn1 | 2,171,284,497 | YZJLRWCTSFAKHX-VIFPVBQESA-N | 298.362 | 1.901 | 0 | 10 | CDAE | null | Cc1cc(C(N)=S)c(N(C)C[C@@H]2C(F)(F)C23CC3)nn1 | true | CC1CCC(C(C)CC2C(C)(C)C23CC3)C(C(C)C)C1 | c1cnnc(NCC2CC23CC3)c1 | 298.362 | 76.0304 | 1.90072 | 4 | 1 |
C[C@H]1CCCCN1C(=O)N=S1(=O)CCC2(CC1)CNC2 | 2,207,180,956 | GXCWURHUERNUPI-LBPRGKRZSA-N | 299.44 | 1.832 | 0 | 10 | CDAE | null | C[C@H]1CCCCN1C(=O)N=S1(=O)CCC2(CC1)CNC2 | true | CC1CCCCC1C(C)CC1(C)CCC2(CCC2)CC1 | O=C(N=S1(=O)CCC2(CC1)CNC2)N1CCCCC1 | 299.44 | 80.2561 | 1.8322 | 3 | 1 |
Cc1ccc(CNCc2nsc(C(=O)O)n2)cn1 | 724,319,674 | WDOZIFPAMQUTNF-UHFFFAOYSA-N | 264.31 | 1.23 | 0 | 10 | CDAE | null | Cc1ccc(CNCc2nsc(C(=O)O)n2)cn1 | true | CC1CCC(CCCC2CCC(C(C)C)C2)CC1 | c1cncc(CNCc2ncsn2)c1 | 264.31 | 66.386 | 1.22952 | 6 | 2 |
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