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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CCN(CC)[C@H]1CCN([C@@H](CN)C2CCCC2)C1 | 62,978,226 | OLQVXYDQKFUCLG-GJZGRUSLSA-N | 253.434 | 1.92 | 0 | 10 | CDAE | null | CCN(CC)[C@H]1CCN([C@@H](CN)C2CCCC2)C1 | true | CCC(CC)C1CCC(C(CC)C2CCCC2)C1 | C1CCC(CN2CCCC2)C1 | 253.434 | 77.6994 | 1.92 | 3 | 1 |
CCNCC(F)(F)CCN1CC(N(CC)CC)C1 | 2,058,207,485 | OTZCSPRCIKBYTP-UHFFFAOYSA-N | 263.376 | 1.647 | 0 | 10 | CDAE | null | CCNCC(F)(F)CCN1CC(N(CC)CC)C1 | true | CCCCC(C)(C)CCC1CC(C(CC)CC)C1 | C1CNC1 | 263.376 | 71.2567 | 1.6473 | 3 | 1 |
N=C(NO)C1CN(C(=O)c2csc(C(F)(F)F)c2)C1 | 2,108,366,974 | VBBIJUDVZQZVGO-UHFFFAOYSA-N | 293.27 | 1.795 | 0 | 10 | CDAE | null | N=C(NO)C1CN(C(=O)c2csc(C(F)(F)F)c2)C1 | true | CCC(C)C1CC(C(C)C2CCC(C(C)(C)C)C2)C1 | O=C(c1ccsc1)N1CCC1 | 293.27 | 61.3634 | 1.79497 | 4 | 3 |
CC(C)(C)CC(=O)N1[C@H](C(=O)O)C[C@@H]2OCC[C@H]21 | 2,027,066,807 | BLNBUCOUFPYFME-UTLUCORTSA-N | 255.314 | 1.266 | 0 | 10 | CDAE | null | CC(C)(C)CC(=O)N1[C@@H]2CCO[C@H]2C[C@H]1C(=O)O | false | CC(C)C1CC2CCCC2C1C(C)CC(C)(C)C | C1CC2OCCC2N1 | 255.314 | 65.1038 | 1.2656 | 3 | 1 |
Cc1nn(C)cc1CN1CCN(CP(C)(C)=O)CC1 | 2,140,325,696 | RQPHNUFEQFUQBK-UHFFFAOYSA-N | 284.344 | 1.426 | 0 | 10 | CDAE | null | Cc1nn(C)cc1CN1CCN(CP(C)(C)=O)CC1 | true | CC1CC(C)C(CC2CCC(CC(C)(C)C)CC2)C1 | c1n[nH]cc1CN1CCNCC1 | 284.344 | 79.1165 | 1.42632 | 5 | 0 |
OCC[C@H]1CN(c2cc(F)ccc2Cl)C[C@H]1CO | 2,219,585,236 | YKFQFLKTMMKRIM-UWVGGRQHSA-N | 273.735 | 1.906 | 0 | 10 | CDAE | null | OCC[C@H]1CN(c2cc(F)ccc2Cl)C[C@H]1CO | true | CCCC1CC(C2CC(C)CCC2C)CC1CC | c1ccc(N2CCCC2)cc1 | 273.735 | 69.3916 | 1.9062 | 3 | 2 |
COC[C@]1(C)CCN1[C@@]1(C(=O)O)CCCS[C@H]1C | 2,323,634,383 | UNPVMZXKHGSBEP-DRZSPHRISA-N | 273.398 | 1.836 | 0 | 10 | CDAE | null | COC[C@]1(C)CCN1[C@@]1(C(=O)O)CCCS[C@H]1C | true | CCCC1(C)CCC1C1(C(C)C)CCCCC1C | C1CSCC(N2CCC2)C1 | 273.398 | 73.1248 | 1.8361 | 4 | 1 |
CO[C@H](CCNC(=O)OC(C)(C)C)CC[C@H](N)C(=O)O | 1,951,391,537 | STRBODMDYWTCFQ-UWVGGRQHSA-N | 290.36 | 1.108 | 0 | 10 | CDAE | null | CO[C@H](CCNC(=O)OC(C)(C)C)CC[C@H](N)C(=O)O | true | CCC(CCCC(C)CC(C)(C)C)CCC(C)C(C)C | 290.36 | 74.4959 | 1.1083 | 5 | 3 | |
CCN[C@H](c1ccc2c(c1)COC2)[C@@H](O)[C@H](C)OC | 2,091,547,778 | NDFRMIRRMCVVKQ-VQISRLSMSA-N | 265.353 | 1.763 | 0 | 10 | CDAE | null | CCN[C@H](c1ccc2c(c1)COC2)[C@@H](O)[C@H](C)OC | true | CCCC(C1CCC2CCCC2C1)C(C)C(C)CC | c1ccc2c(c1)COC2 | 265.353 | 73.8305 | 1.7632 | 4 | 2 |
CN(C)C(=O)O[C@@H]1CCN([C@H]2CCCCC[C@@H]2N)C1 | 2,090,307,535 | DNFDFTUILYQIEO-AGIUHOORSA-N | 269.389 | 1.419 | 0 | 10 | CDAE | null | CN(C)C(=O)O[C@@H]1CCN([C@H]2CCCCC[C@@H]2N)C1 | true | CC(C)C(C)CC1CCC(C2CCCCCC2C)C1 | C1CCCC(N2CCCC2)CC1 | 269.389 | 74.9944 | 1.4189 | 4 | 1 |
C[C@H](C(=O)N1CCCCCC1)N1C[C@@H]2C[C@@H](CN)[C@H]2C1 | 2,174,299,257 | YLQDNPWWLBAUKP-CBBWQLFWSA-N | 279.428 | 1.304 | 0 | 10 | CDAE | null | C[C@H](C(=O)N1CCCCCC1)N1C[C@@H]2C[C@@H](CN)[C@H]2C1 | true | CCC1CC2CC(C(C)C(C)C3CCCCCC3)CC12 | O=C(CN1CC2CCC2C1)N1CCCCCC1 | 279.428 | 80.2244 | 1.3041 | 3 | 1 |
C[C@@H]1CC[C@H]([C@H](CN)N(C)[C@H]2[C@H]3C[C@@H]4[C@H]2[C@@H]4C3)O1 | 2,070,841,494 | ZSGZCNRKRPECSF-MCLUFMBGSA-N | 250.386 | 1.467 | 0 | 10 | CDAE | null | C[C@@H]1CC[C@H]([C@H](CN)N(C)[C@H]2[C@@H]3C[C@@H]4[C@H](C3)[C@@H]42)O1 | false | CCC(C1CCC(C)C1)C(C)C1C2CC3C(C2)C31 | C1COC(CNC2C3CC4C(C3)C42)C1 | 250.386 | 71.1564 | 1.4674 | 3 | 1 |
CN(Cc1ccoc1)S(=O)(=O)c1ccc(CN)cc1F | 92,115,876 | BLYSJRNEYAHHTB-UHFFFAOYSA-N | 298.339 | 1.698 | 0 | 10 | CDAE | null | CN(Cc1ccoc1)S(=O)(=O)c1ccc(CN)cc1F | true | CCC1CCC(C(C)(C)C(C)CC2CCCC2)C(C)C1 | O=S(=O)(NCc1ccoc1)c1ccccc1 | 298.339 | 71.6522 | 1.6981 | 4 | 1 |
C[C@@H](F)[C@@H](NC(=O)N[C@H]1CO[C@H](C(C)(C)C)C1)C(=O)O | 2,190,097,134 | HWGLHBOKVVGEHC-DOLQZWNJSA-N | 290.335 | 1.3 | 0 | 10 | CDAE | null | C[C@@H](F)[C@@H](NC(=O)N[C@H]1CO[C@H](C(C)(C)C)C1)C(=O)O | true | CC(CC1CCC(C(C)(C)C)C1)CC(C(C)C)C(C)C | C1CCOC1 | 290.335 | 71.2612 | 1.3004 | 3 | 3 |
CS(=O)(=O)c1ccc(C(=O)Nc2ccccc2N)cc1 | 22,148,206 | NUHLKEPTBJVZLW-UHFFFAOYSA-N | 290.344 | 1.925 | 0 | 10 | CDAE | null | CS(=O)(=O)c1ccc(C(=O)Nc2ccccc2N)cc1 | true | CC(CC1CCCCC1C)C1CCC(C(C)(C)C)CC1 | O=C(Nc1ccccc1)c1ccccc1 | 290.344 | 78.3594 | 1.9246 | 4 | 2 |
CN[C@@H]1C[C@@H]2C[C@H]1C[C@@H]2N(C)C[C@@H]1CC[C@@H](C)O1 | 2,311,227,087 | GQHJOMAHZWCXAL-DBWOOVFOSA-N | 252.402 | 1.872 | 0 | 10 | CDAE | null | CN[C@@H]1C[C@@H]2C[C@H]1C[C@@H]2N(C)C[C@@H]1CC[C@@H](C)O1 | true | CCC1CC2CC1CC2C(C)CC1CCC(C)C1 | C1COC(CNC2CC3CCC2C3)C1 | 252.402 | 73.6657 | 1.8722 | 3 | 1 |
CC[C@H](C)N(CC)[C@](C)(C(=O)O)c1nccn1C | 2,323,570,249 | VVFCGBNGLZJQSB-GWCFXTLKSA-N | 253.346 | 1.84 | 0 | 10 | CDAE | null | CC[C@H](C)N(CC)[C@](C)(C(=O)O)c1nccn1C | true | CCC(C)C(CC)C(C)(C(C)C)C1CCCC1C | c1c[nH]cn1 | 253.346 | 70.3288 | 1.8403 | 4 | 1 |
COCCOC[C@H]1CCCN1C[C@@H](N)CC1CC1 | 2,041,047,368 | MUZKKSSJPKPBJB-UONOGXRCSA-N | 256.39 | 1.241 | 0 | 10 | CDAE | null | COCCOC[C@H]1CCCN1C[C@@H](N)CC1CC1 | true | CCCCCCC1CCCC1CC(C)CC1CC1 | C1CCN(CCCC2CC2)C1 | 256.39 | 72.6064 | 1.2412 | 4 | 1 |
CO[C@]12CC[C@@H]1CN(C(=O)[C@@H]1CC[C@](F)(CN)C1)C2 | 2,230,502,480 | RIGHCZMSSXVAEQ-OXHZDVMGSA-N | 270.348 | 1.091 | 0 | 10 | CDAE | null | CO[C@]12CC[C@@H]1CN(C(=O)[C@@H]1CC[C@](F)(CN)C1)C2 | true | CCC1(C)CCC(C(C)C2CC3CCC3(CC)C2)C1 | O=C(C1CCCC1)N1CC2CCC2C1 | 270.348 | 69.2784 | 1.0909 | 3 | 1 |
CC(C)S(=O)(=N[C@H]1COC(C)(C)[C@H]1O)C(C)C | 2,020,405,490 | LDFMKDXUSVYJHG-QWRGUYRKSA-N | 263.403 | 1.81 | 0 | 10 | CDAE | null | CC(C)S(=O)(=N[C@H]1COC(C)(C)[C@H]1O)C(C)C | true | CC1C(CC(C)(C(C)C)C(C)C)CCC1(C)C | C1CCOC1 | 263.403 | 70.6682 | 1.8095 | 4 | 1 |
CCOc1ccc(N2CC(=O)NC2=O)cc1OCC | 94,203,957 | FGIATZGNCUNOSF-UHFFFAOYSA-N | 264.281 | 1.54 | 0 | 10 | CDAE | null | CCOc1ccc(N2CC(=O)NC2=O)cc1OCC | true | CCCC1CCC(C2CC(C)CC2C)CC1CCC | O=C1CN(c2ccccc2)C(=O)N1 | 264.281 | 69.6647 | 1.5402 | 4 | 1 |
C[C@H](NC(=O)Cn1nnc2ccccc21)C1CCC1 | 1,624,631,429 | FNBUUGQEPTVUTB-JTQLQIEISA-N | 258.325 | 1.736 | 0 | 10 | CDAE | null | C[C@H](NC(=O)Cn1nnc2ccccc21)C1CCC1 | true | CC(CC(C)C1CCC1)CC1CCC2CCCCC21 | O=C(Cn1nnc2ccccc21)NCC1CCC1 | 258.325 | 72.4737 | 1.7361 | 4 | 1 |
CO[C@H](c1noc([C@H]2CNCCS2)n1)C(C)C | 699,243,054 | OQKBPIAVEKEZSK-BDAKNGLRSA-N | 257.359 | 1.791 | 0 | 10 | CDAE | null | CO[C@H](c1noc([C@H]2CNCCS2)n1)C(C)C | true | CCC(C(C)C)C1CCC(C2CCCCC2)C1 | c1noc(C2CNCCS2)n1 | 257.359 | 66.9547 | 1.7906 | 6 | 1 |
COC1CC2(C1)C[C@H]2N[C@@H](C)C(=O)NCc1ccco1 | 2,145,037,295 | JPEWSDUITIVDOD-OXRVDDMESA-N | 278.352 | 1.441 | 0 | 10 | CDAE | null | COC1CC2(C1)C[C@H]2N[C@@H](C)C(=O)NCc1ccco1 | true | CCC1CC2(C1)CC2CC(C)C(C)CCC1CCCC1 | O=C(CNC1CC12CCC2)NCc1ccco1 | 278.352 | 74.0214 | 1.4414 | 4 | 2 |
C[C@H]1CC(C)(C)C[C@@]1(CN)N1CC(N(C)C2CC2)C1 | 2,116,387,111 | WTIHAZCFTKXSAU-LRDDRELGSA-N | 265.445 | 1.918 | 0 | 10 | CDAE | null | C[C@H]1CC(C)(C)C[C@@]1(CN)N1CC(N(C)C2CC2)C1 | true | CCC1(C2CC(C(C)C3CC3)C2)CC(C)(C)CC1C | C1CCC(N2CC(NC3CC3)C2)C1 | 265.445 | 80.1104 | 1.9184 | 3 | 1 |
COc1ccnc(N2CCOCCC2(C)C)c1CO | 2,266,370,273 | GDZKAJPILUJSSN-UHFFFAOYSA-N | 266.341 | 1.588 | 0 | 10 | CDAE | null | COc1ccnc(N2CCOCCC2(C)C)c1CO | true | CCC1CCCC(C2CCCCCC2(C)C)C1CC | c1ccc(N2CCCOCC2)nc1 | 266.341 | 73.5728 | 1.5878 | 5 | 1 |
CC1(C)OC[C@H](N)[C@@]1(F)c1ccc2ncncc2c1 | 2,141,391,931 | KRNCBHQSWFRZOA-JSGCOSHPSA-N | 261.3 | 1.931 | 0 | 10 | CDAE | null | CC1(C)OC[C@H](N)[C@@]1(F)c1ccc2ncncc2c1 | true | CC1CCC(C)(C)C1(C)C1CCC2CCCCC2C1 | c1ncc2cc(C3CCOC3)ccc2n1 | 261.3 | 70.3304 | 1.9307 | 4 | 1 |
CCC[C@@H]1C[C@H]1CN(C)C[C@@H](O)COc1cnsn1 | 2,135,494,004 | YNFXRYHUYOQLRM-GRYCIOLGSA-N | 285.413 | 1.646 | 0 | 10 | CDAE | null | CCC[C@@H]1C[C@H]1CN(C)C[C@@H](O)COc1cnsn1 | true | CCCC1CC1CC(C)CC(C)CCC1CCCC1 | c1nsnc1OCCCNCC1CC1 | 285.413 | 75.4128 | 1.6458 | 6 | 1 |
CCCn1cncc1[C@H](O)C(=O)c1cc(C)nn1C | 2,091,043,188 | ZFDDCYIMXQTAAT-ZDUSSCGKSA-N | 262.313 | 1.251 | 0 | 10 | CDAE | null | CCCn1cncc1[C@H](O)C(=O)c1cc(C)nn1C | true | CCCC1CCCC1C(C)C(C)C1CC(C)CC1C | O=C(Cc1cnc[nH]1)c1ccn[nH]1 | 262.313 | 69.7533 | 1.25132 | 6 | 1 |
CCCn1ncnc1[C@H](NCC)[C@H](O)[C@@H]1C[C@H]1C(C)C | 2,200,555,896 | NXFWQRMTCHDMDI-REWJHTLYSA-N | 280.416 | 1.992 | 0 | 10 | CDAE | null | CCCn1ncnc1[C@H](NCC)[C@H](O)[C@@H]1C[C@H]1C(C)C | true | CCCC1CCCC1C(CCC)C(C)C1CC1C(C)C | c1n[nH]c(CCC2CC2)n1 | 280.416 | 79.1725 | 1.9917 | 5 | 2 |
c1ccn2c(CNCC[C@@H]3COCCO3)cnc2c1 | 1,965,918,047 | MTARCNQMBNNPJD-CYBMUJFWSA-N | 261.325 | 1.229 | 0 | 10 | CDAE | null | c1ccn2c(CNCC[C@@H]3COCCO3)cnc2c1 | true | C1CCC(CCCCC2CCC3CCCCC23)CC1 | c1ccn2c(CNCCC3COCCO3)cnc2c1 | 261.325 | 72.0747 | 1.2294 | 5 | 1 |
Cc1cnc(C(N)=S)nc1N(C)C[C@H]1C[C@@]12CC2(F)F | 2,172,118,684 | SOIDUCHEACXKCS-PRHODGIISA-N | 298.362 | 1.901 | 0 | 10 | CDAE | null | Cc1cnc(C(N)=S)nc1N(C)C[C@H]1C[C@@]12CC2(F)F | true | CC(C)C1CCC(C)C(C(C)CC2CC23CC3(C)C)C1 | c1cc(NCC2CC23CC3)ncn1 | 298.362 | 76.0304 | 1.90072 | 4 | 1 |
CC[C@@H]1C[C@H](N)CN1C(=O)[C@H](C)N1[C@H](C)CC[C@H]1C | 2,088,873,681 | FVIIAZZBVYFDSJ-PEBLQZBPSA-N | 267.417 | 1.586 | 0 | 10 | CDAE | null | CC[C@@H]1C[C@H](N)CN1C(=O)[C@H](C)N1[C@H](C)CC[C@H]1C | true | CCC1CC(C)CC1C(C)C(C)C1C(C)CCC1C | O=C(CN1CCCC1)N1CCCC1 | 267.417 | 77.8434 | 1.5859 | 3 | 1 |
Cc1cnn(CC(=O)OCC(=O)Nc2ncccc2C)c1 | 869,363,234 | FNPRGBUCBVYYLM-UHFFFAOYSA-N | 288.307 | 1.077 | 0 | 10 | CDAE | null | Cc1cnn(CC(=O)OCC(=O)Nc2ncccc2C)c1 | true | CC(CCC(C)CC1CCCCC1C)CC1CCC(C)C1 | O=C(COC(=O)Cn1cccn1)Nc1ccccn1 | 288.307 | 75.5267 | 1.07684 | 6 | 1 |
CC[C@@H]1COC[C@@H]1NC(=O)N1CC[C@](CC)(C(=O)O)C1 | 699,542,342 | ACUNDWIUXHCPTE-SUNKGSAMSA-N | 284.356 | 1.308 | 0 | 10 | CDAE | null | CC[C@@H]1COC[C@@H]1NC(=O)N1CC[C@](CC)(C(=O)O)C1 | true | CCC1CCCC1CC(C)C1CCC(CC)(C(C)C)C1 | O=C(NC1CCOC1)N1CCCC1 | 284.356 | 73.4695 | 1.3077 | 3 | 2 |
NN[C@H](Cc1ccc(Cl)cc1)[C@@]12COC[C@@H]1C2 | 689,095,217 | BJYMBDPNZZOCKG-UHTWSYAYSA-N | 252.745 | 1.751 | 0 | 10 | CDAE | null | NN[C@H](Cc1ccc(Cl)cc1)[C@@]12COC[C@@H]1C2 | true | CCC(CC1CCC(C)CC1)C12CCCC1C2 | c1ccc(CCC23COCC2C3)cc1 | 252.745 | 67.6261 | 1.7509 | 3 | 2 |
CN(C)Cc1ccsc1C(=O)N1CC(C)(F)C1 | 684,328,212 | FJQYTFFHPVEIPH-UHFFFAOYSA-N | 256.346 | 1.994 | 0 | 10 | CDAE | null | CN(C)Cc1ccsc1C(=O)N1CC(C)(F)C1 | true | CC(C)CC1CCCC1C(C)C1CC(C)(C)C1 | O=C(c1cccs1)N1CCC1 | 256.346 | 67.1265 | 1.9937 | 3 | 0 |
Cc1ncn(C)c1[C@H](CN)N1CCc2ncsc2C1 | 2,271,479,016 | PTRKHNWHYJGEOD-NSHDSACASA-N | 277.397 | 1.243 | 0 | 10 | CDAE | null | Cc1ncn(C)c1[C@H](CN)N1CCc2ncsc2C1 | true | CCC(C1CCC2CCCC2C1)C1C(C)CCC1C | c1ncc(CN2CCc3ncsc3C2)[nH]1 | 277.397 | 75.9684 | 1.24312 | 6 | 1 |
CCCn1cc([C@H](NC)[C@@]2(O)CCN(C)[C@H]2C)cn1 | 1,924,339,094 | OCBIKHCOECHNSD-FPMFFAJLSA-N | 266.389 | 1.009 | 0 | 10 | CDAE | null | CCCn1cc([C@H](NC)[C@@]2(O)CCN(C)[C@H]2C)cn1 | true | CCCC1CCC(C(CC)C2(C)CCC(C)C2C)C1 | c1n[nH]cc1CC1CCNC1 | 266.389 | 75.9775 | 1.0087 | 5 | 2 |
N=c1[nH]c2cc(NC(=O)[C@@H]3[C@@H]4CCO[C@@H]43)ccc2s1 | 2,353,823,858 | GWBKIENIJNPHDJ-XROYCOCOSA-N | 275.333 | 1.682 | 0 | 10 | CDAE | null | N=c1[nH]c2cc(NC(=O)[C@@H]3[C@@H]4CCO[C@@H]43)ccc2s1 | true | CC1CC2CCC(CC(C)C3C4CCCC43)CC2C1 | N=c1[nH]c2cc(NC(=O)C3C4CCOC43)ccc2s1 | 275.333 | 71.9971 | 1.68227 | 4 | 3 |
N[C@@H](CCN1CCSCC1=O)c1ccccc1 | 707,969,211 | XUAGGVPIYCCQKL-LBPRGKRZSA-N | 250.367 | 1.652 | 0 | 10 | CDAE | null | N[C@@H](CCN1CCSCC1=O)c1ccccc1 | true | CC(CCC1CCCCC1C)C1CCCCC1 | O=C1CSCCN1CCCc1ccccc1 | 250.367 | 71.8924 | 1.6519 | 3 | 1 |
CC(C)(C)n1cc([C@@]2(O)CCC[C@@H]2S(C)(=O)=O)cn1 | 714,268,034 | DPNWYYCFZBXEND-AAEUAGOBSA-N | 286.397 | 1.423 | 0 | 10 | CDAE | null | CC(C)(C)n1cc([C@@]2(O)CCC[C@@H]2S(C)(=O)=O)cn1 | true | CC(C)(C)C1CCC(C2(C)CCCC2C(C)(C)C)C1 | c1n[nH]cc1C1CCCC1 | 286.397 | 73.6026 | 1.4228 | 5 | 1 |
CCN[C@@H]1[C@H](N(C)C[C@H]2CCN2C)COCCC1(F)F | 2,186,465,774 | FDVIGFBZSPVIKI-JHJVBQTASA-N | 291.386 | 1.025 | 0 | 10 | CDAE | null | CCN[C@@H]1[C@H](N(C)C[C@H]2CCN2C)COCCC1(F)F | true | CCCC1C(C(C)CC2CCC2C)CCCCC1(C)C | C1CCC(NCC2CCN2)COC1 | 291.386 | 75.3007 | 1.0246 | 4 | 1 |
COCc1nc(CN(C)[C@@H]2CCC[C@@H](OC)C2)no1 | 2,130,715,514 | CHKJKLSBYNDQDV-GHMZBOCLSA-N | 269.345 | 1.605 | 0 | 10 | CDAE | null | COCc1nc(CN(C)[C@@H]2CCC[C@@H](OC)C2)no1 | true | CCCC1CCC(CC(C)C2CCCC(CC)C2)C1 | c1nc(CNC2CCCCC2)no1 | 269.345 | 69.531 | 1.6054 | 6 | 0 |
CC(C)(CC(=O)N1C[C@H]2C[C@H]1C[C@@H]2O)C(F)(F)F | 888,657,125 | XTCNHRJMKJBSFO-VGMNWLOBSA-N | 265.275 | 1.947 | 0 | 10 | CDAE | null | CC(C)(CC(=O)N1C[C@H]2C[C@H]1C[C@@H]2O)C(F)(F)F | true | CC1CC2CC1CC2C(C)CC(C)(C)C(C)(C)C | C1CC2CC1CN2 | 265.275 | 58.6848 | 1.9467 | 2 | 1 |
Cc1nc(Br)cc(=NC[C@@H]2[C@@H]3CCOC[C@@H]32)[nH]1 | 1,908,285,452 | LHUUBNPATREYBO-AEJSXWLSSA-N | 298.184 | 1.664 | 0 | 10 | CDAE | null | Cc1nc(Br)cc(=NC[C@@H]2[C@@H]3CCOC[C@@H]32)[nH]1 | true | CC1CC(C)CC(CCC2C3CCCCC32)C1 | c1cc(=NCC2C3CCOCC32)[nH]cn1 | 298.184 | 67.3607 | 1.66382 | 3 | 1 |
O=C(c1nnc([C@H]2CCOC2)s1)C1(O)CCCC1 | 2,084,267,351 | WVYARPQNIQFBAW-QMMMGPOBSA-N | 268.338 | 1.53 | 0 | 10 | CDAE | null | O=C(c1nnc([C@H]2CCOC2)s1)C1(O)CCCC1 | true | CC(C1CCC(C2CCCC2)C1)C1(C)CCCC1 | O=C(c1nnc(C2CCOC2)s1)C1CCCC1 | 268.338 | 65.8343 | 1.5298 | 6 | 1 |
CO[C@H]1COC[C@H]1NCc1c(C)nc2scc(C)n12 | 2,120,775,191 | JPSSILXMPVMPOI-PWSUYJOCSA-N | 281.381 | 1.516 | 0 | 10 | CDAE | null | CO[C@H]1COC[C@H]1NCc1c(C)nc2scc(C)n12 | true | CCC1CCCC1CCC1C(C)CC2CCC(C)C21 | c1cn2c(CNC3CCOC3)cnc2s1 | 281.381 | 74.7867 | 1.51604 | 6 | 1 |
CC[C@@H]1CN(C[C@@H]2C[C@H]2C2CCOCC2)C[C@@H]1CN | 2,140,880,535 | CXYUTDLJIRZXLG-OEAJRASXSA-N | 266.429 | 1.966 | 0 | 10 | CDAE | null | CC[C@@H]1CN(C[C@@H]2C[C@H]2C2CCOCC2)C[C@@H]1CN | true | CCC1CC(CC2CC2C2CCCCC2)CC1CC | C1CCN(CC2CC2C2CCOCC2)C1 | 266.429 | 77.9054 | 1.9658 | 3 | 1 |
COc1ccc(CNC(=O)N2C[C@H](OC)CC[C@H]2C)cn1 | 867,989,227 | FIGPBVRXTHIAMS-DGCLKSJQSA-N | 293.367 | 1.799 | 0 | 10 | CDAE | null | COc1ccc(CNC(=O)N2C[C@H](OC)CC[C@H]2C)cn1 | true | CCC1CCC(CCC(C)C2CC(CC)CCC2C)CC1 | O=C(NCc1cccnc1)N1CCCCC1 | 293.367 | 79.2237 | 1.7991 | 4 | 1 |
C[C@@H](CC(N)=S)N(C)C(=O)[C@@]12CCC[C@@H](C1)OC2 | 1,925,082,542 | KPOIEMLRTHZXOO-KWBADKCTSA-N | 270.398 | 1.469 | 0 | 10 | CDAE | null | C[C@@H](CC(N)=S)N(C)C(=O)[C@@]12CCC[C@@H](C1)OC2 | true | CC(C)CC(C)C(C)C(C)C12CCCC(CC1)C2 | C1CC2COC(C1)C2 | 270.398 | 74.2754 | 1.4687 | 3 | 1 |
Cc1ccc(F)c(C(=O)N2CCO[C@H](C)CC2)n1 | 2,253,887,414 | VSRCZTOEWPEGTF-SNVBAGLBSA-N | 252.289 | 1.78 | 0 | 10 | CDAE | null | Cc1ccc(F)c(C(=O)N2CCO[C@H](C)CC2)n1 | true | CC1CCCC(C(C)C2CC(C)CCC2C)CC1 | O=C(c1ccccn1)N1CCCOCC1 | 252.289 | 64.8665 | 1.78012 | 3 | 0 |
Cc1cnc(C(=O)Cc2ncnn2CC(C)C)cn1 | 137,126,291 | KPERDGCFCHYTDB-UHFFFAOYSA-N | 259.313 | 1.458 | 0 | 10 | CDAE | null | Cc1cnc(C(=O)Cc2ncnn2CC(C)C)cn1 | true | CC(C)CC1CCCC1CC(C)C1CCC(C)CC1 | O=C(Cc1ncn[nH]1)c1cnccn1 | 259.313 | 69.6635 | 1.45792 | 6 | 0 |
C[C@H]1NCCc2c1nnn2CC12CCC(CC1)CO2 | 2,126,972,989 | RCCVVDLQIZQSKE-CDWSIMAYSA-N | 262.357 | 1.444 | 0 | 10 | CDAE | null | C[C@H]1NCCc2c1nnn2CC12CCC(CC1)CO2 | true | CC1CCCC2C(CC34CCC(CC3)CC4)CCC12 | C1Cc2c(nnn2CC23CCC(CC2)CO3)CN1 | 262.357 | 70.7847 | 1.444 | 5 | 1 |
CCC[C@H]1CCN([C@@H](CN)c2c(C)nn(C)c2OC)C1 | 158,435,057 | AWHCXAUOYMDDBG-STQMWFEESA-N | 280.416 | 1.859 | 0 | 10 | CDAE | null | CCC[C@H]1CCN([C@@H](CN)c2c(C)nn(C)c2OC)C1 | true | CCCC1CCC(C(CC)C2C(C)CC(C)C2CC)C1 | c1n[nH]cc1CN1CCCC1 | 280.416 | 80.8804 | 1.85892 | 5 | 1 |
C[C@H](COC(F)F)OC(=O)[C@H]1CCC[C@@]1(C)N | 2,246,670,196 | ILHCWYVDDMRHJE-SOCHQFKDSA-N | 251.273 | 1.675 | 0 | 10 | CDAE | null | C[C@H](COC(F)F)OC(=O)[C@H]1CCC[C@@]1(C)N | true | CC(C)CCC(C)CC(C)C1CCCC1(C)C | C1CCCC1 | 251.273 | 57.4434 | 1.6748 | 4 | 1 |
O=C(Cc1cc[nH]n1)N1CCC[C@@H](CCNCC2CC2)C1 | 1,269,709,968 | BMSHVPFDQUJSPT-AWEZNQCLSA-N | 290.411 | 1.581 | 0 | 10 | CDAE | null | O=C(Cc1cc[nH]n1)N1CCC[C@@H](CCNCC2CC2)C1 | true | CC(CC1CCCC1)C1CCCC(CCCCC2CC2)C1 | O=C(Cc1cc[nH]n1)N1CCCC(CCNCC2CC2)C1 | 290.411 | 81.8064 | 1.5805 | 3 | 2 |
O=C(COc1cccc(Cl)c1)NC[C@H]1CC[C@@H]1C(=O)O | 2,157,404,239 | VZELYLCKWUBOQV-SKDRFNHKSA-N | 297.738 | 1.946 | 0 | 10 | CDAE | null | O=C(COc1cccc(Cl)c1)NC[C@H]1CC[C@@H]1C(=O)O | true | CC(CCC1CCCC(C)C1)CCC1CCC1C(C)C | O=C(COc1ccccc1)NCC1CCC1 | 297.738 | 73.8065 | 1.9458 | 3 | 2 |
CNC(=O)C[C@H](C)NC(=O)N1CCOC[C@H]1CC1CCC1 | 455,512,772 | IKHDRYQPBNEJPT-WCQYABFASA-N | 297.399 | 1.112 | 0 | 10 | CDAE | null | CNC(=O)C[C@H](C)NC(=O)N1CCOC[C@H]1CC1CCC1 | true | CCC(C)CC(C)CC(C)C1CCCCC1CC1CCC1 | C1CC(CC2COCCN2)C1 | 297.399 | 79.9484 | 1.1116 | 3 | 2 |
COC(=O)c1cc(C(=O)N2CCS[C@@H](C)[C@H]2C)c[nH]1 | 335,666,175 | XHDLZTYYLJCZTJ-BDAKNGLRSA-N | 282.365 | 1.767 | 0 | 10 | CDAE | null | COC(=O)c1cc(C(=O)N2CCS[C@@H](C)[C@H]2C)c[nH]1 | true | CCC(C)C1CCC(C(C)C2CCCC(C)C2C)C1 | O=C(c1cc[nH]c1)N1CCSCC1 | 282.365 | 74.5507 | 1.7673 | 4 | 1 |
COc1ccnc([C@H](O)[C@]2(CN)C[C@H]3CC[C@H]2C3)c1 | 2,229,567,805 | FTNAGCKKCGXCBY-GVARAGBVSA-N | 262.353 | 1.889 | 0 | 10 | CDAE | null | COc1ccnc([C@H](O)[C@]2(CN)C[C@H]3CC[C@H]2C3)c1 | true | CCC1CCCC(C(C)C2(CC)CC3CCC2C3)C1 | c1ccc(CC2CC3CCC2C3)nc1 | 262.353 | 72.6842 | 1.8887 | 4 | 2 |
CCCN[C@H]1CCN(C(=O)c2ncsc2C)C1 | 1,942,970,935 | FNZFQLIVXXVGCV-JTQLQIEISA-N | 253.371 | 1.666 | 0 | 10 | CDAE | null | CCCN[C@H]1CCN(C(=O)c2ncsc2C)C1 | true | CCCCC1CCC(C(C)C2CCCC2C)C1 | O=C(c1cscn1)N1CCCC1 | 253.371 | 69.4532 | 1.66562 | 4 | 1 |
N[C@H]1C[C@@H](CCC(=O)N2CCC[C@@]23CC[S@@](=O)C3)C1 | 2,102,242,564 | XPMGRDSFJJVSFA-GWSNDMCOSA-N | 284.425 | 1.018 | 0 | 10 | CDAE | null | N[C@H]1C[C@@H](CCC(=O)N2CCC[C@@]23CC[S@@](=O)C3)C1 | true | CC1CC(CCC(C)C2CCCC23CCC(C)C3)C1 | O=C(CCC1CCC1)N1CCCC12CCS(=O)C2 | 284.425 | 76.1048 | 1.0175 | 3 | 1 |
CO[C@H](CN(C)[C@@H]1CCCNC1=O)C1CCCC1 | 1,963,412,749 | WDLJVKQWGVXCAK-CHWSQXEVSA-N | 254.374 | 1.402 | 0 | 10 | CDAE | null | CO[C@H](CN(C)[C@@H]1CCCNC1=O)C1CCCC1 | true | CCC(CC(C)C1CCCCC1C)C1CCCC1 | O=C1NCCCC1NCCC1CCCC1 | 254.374 | 71.4167 | 1.402 | 3 | 1 |
CC[S@@](=N)(=O)N1CCC(Oc2ccncc2)CC1 | 2,315,863,526 | CUGYEKTWTVMRGV-SFHVURJKSA-N | 269.37 | 1.906 | 0 | 10 | CDAE | null | CC[S@@](=N)(=O)N1CCC(Oc2ccncc2)CC1 | true | CCC(C)(C)C1CCC(CC2CCCCC2)CC1 | c1cc(OC2CCNCC2)ccn1 | 269.37 | 70.8631 | 1.90647 | 4 | 1 |
CCC[C@H](O)CNCc1c(C2CCC2)cnn1C | 657,358,745 | GRVIYFRYXKCNGT-LBPRGKRZSA-N | 251.374 | 1.938 | 0 | 10 | CDAE | null | CCC[C@H](O)CNCc1c(C2CCC2)cnn1C | true | CCCC(C)CCCC1C(C)CCC1C1CCC1 | c1n[nH]cc1C1CCC1 | 251.374 | 72.4215 | 1.9382 | 4 | 2 |
COC(=O)N[C@@H](C)CNCc1ccc(OC)c(O)c1 | 2,274,580,067 | CTIRFELYBNUCPK-VIFPVBQESA-N | 268.313 | 1.235 | 0 | 10 | CDAE | null | COC(=O)N[C@@H](C)CNCc1ccc(OC)c(O)c1 | true | CCC(C)CC(C)CCCC1CCC(CC)C(C)C1 | c1ccccc1 | 268.313 | 71.3682 | 1.2349 | 5 | 3 |
c1ncc2cc(N3C[C@H]4CCNC[C@H]4C3)ccc2n1 | 2,141,325,727 | QPPUNLVQEZZDCJ-YPMHNXCESA-N | 254.337 | 1.676 | 0 | 10 | CDAE | null | c1ncc2cc(N3C[C@H]4CCNC[C@H]4C3)ccc2n1 | true | C1CCC2CC(C3CC4CCCCC4C3)CCC2C1 | c1ncc2cc(N3CC4CCNCC4C3)ccc2n1 | 254.337 | 76.2177 | 1.6755 | 4 | 1 |
O=C(NCC[C@H](O)c1ccoc1)c1cscn1 | 1,890,016,643 | ZSOQRUMENBEUTJ-JTQLQIEISA-N | 252.295 | 1.59 | 0 | 10 | CDAE | null | O=C(NCC[C@H](O)c1ccoc1)c1cscn1 | true | CC(CCCC(C)C1CCCC1)C1CCCC1 | O=C(NCCCc1ccoc1)c1cscn1 | 252.295 | 62.732 | 1.5896 | 5 | 2 |
Cc1nc(CNC[C@H]2CC(F)(F)CO2)ccc1CO | 2,143,278,834 | CRIHRYWUULXDFE-GFCCVEGCSA-N | 272.295 | 1.396 | 0 | 10 | CDAE | null | Cc1nc(CNC[C@H]2CC(F)(F)CO2)ccc1CO | true | CCC1CCC(CCCC2CCC(C)(C)C2)CC1C | c1ccc(CNCC2CCCO2)nc1 | 272.295 | 65.9075 | 1.39612 | 4 | 2 |
Cc1nn(C)c(C)c1[C@](C)(O)C[C@H]1[C@@H]2COC[C@@H]21 | 2,068,612,073 | GBFGFDSGLCENRR-NRWUCQMLSA-N | 250.342 | 1.527 | 0 | 10 | CDAE | null | Cc1nn(C)c(C)c1[C@](C)(O)C[C@H]1[C@@H]2COC[C@@H]21 | true | CC1CC(C)C(C(C)(C)CC2C3CCCC32)C1C | c1n[nH]cc1CCC1C2COCC12 | 250.342 | 68.1588 | 1.52694 | 4 | 1 |
CO[C@@H]1CC[C@](N[C@@H]2C[C@@H]3C=C[C@H]2C3)(C(=O)O)C1 | 2,325,966,544 | XJYIFMHNWZUKTG-CYRBOEJBSA-N | 251.326 | 1.563 | 0 | 10 | CDAE | null | CO[C@@H]1CC[C@](N[C@@H]2C[C@@H]3C=C[C@H]2C3)(C(=O)O)C1 | true | CCC1CCC(CC2CC3CCC2C3)(C(C)C)C1 | C1=CC2CC1CC2NC1CCCC1 | 251.326 | 67.2925 | 1.5629 | 3 | 2 |
CCc1nocc1CN1CC[C@H]1CNC(=O)[C@H](F)C(C)C | 1,392,862,796 | SVGRIDRBKRXLQX-GXTWGEPZSA-N | 297.374 | 1.922 | 0 | 10 | CDAE | null | CCc1nocc1CN1CC[C@H]1CNC(=O)[C@H](F)C(C)C | true | CCC1CCCC1CC1CCC1CCC(C)C(C)C(C)C | c1nocc1CN1CCC1 | 297.374 | 77.4397 | 1.9216 | 4 | 1 |
C[C@@H](C[C@@H]1COCCN1)Oc1ccc(C(N)=O)cc1F | 2,185,355,257 | NGTHJDINEBCFNX-GXSJLCMTSA-N | 282.315 | 1.07 | 0 | 10 | CDAE | null | C[C@@H](C[C@@H]1COCCN1)Oc1ccc(C(N)=O)cc1F | true | CC(CC1CCCCC1)CC1CCC(C(C)C)CC1C | c1ccc(OCCC2COCCN2)cc1 | 282.315 | 72.2346 | 1.0704 | 4 | 2 |
CNC[C@](C)(CN1CC(C)(C)[C@@H]1CO)c1ccccc1 | 2,148,967,314 | XUCWGIXSCVKEAR-DOTOQJQBSA-N | 276.424 | 1.866 | 0 | 10 | CDAE | null | CNC[C@](C)(CN1CC(C)(C)[C@@H]1CO)c1ccccc1 | true | CCCC(C)(CC1CC(C)(C)C1CC)C1CCCCC1 | c1ccc(CCN2CCC2)cc1 | 276.424 | 83.9485 | 1.8664 | 3 | 2 |
CCC(CC)CC(=O)N[C@H]1C[C@@H](NC(=O)[C@@H]2CCCO2)C1 | 1,454,362,780 | FYZPZERJXZARNF-MJBXVCDLSA-N | 296.411 | 1.755 | 0 | 10 | CDAE | null | CCC(CC)CC(=O)N[C@H]1C[C@@H](NC(=O)[C@@H]2CCCO2)C1 | true | CCC(CC)CC(C)CC1CC(CC(C)C2CCCC2)C1 | O=C(NC1CCC1)C1CCCO1 | 296.411 | 80.7584 | 1.7551 | 3 | 2 |
CN(c1cc(N)[nH]c(=N)n1)[C@@H]1CC[C@@]2(CCCOC2)C1 | 2,185,120,705 | JVGCIRLORIYPLU-YGRLFVJLSA-N | 277.372 | 1.257 | 0 | 10 | CDAE | null | CN(c1cc(N)[nH]c(=N)n1)[C@@H]1CC[C@@]2(CCCOC2)C1 | true | CC1CC(C)CC(C(C)C2CCC3(CCCCC3)C2)C1 | N=c1nc(NC2CCC3(CCCOC3)C2)cc[nH]1 | 277.372 | 77.3828 | 1.25687 | 5 | 3 |
CC(C)(C(=O)N1CCC2(CC1)OCCO2)c1nccs1 | 900,110,908 | YLPSMIDGHZEJGD-UHFFFAOYSA-N | 296.392 | 1.786 | 0 | 10 | CDAE | null | CC(C)(C(=O)N1CCC2(CC1)OCCO2)c1nccs1 | true | CC(C1CCC2(CCCC2)CC1)C(C)(C)C1CCCC1 | O=C(Cc1nccs1)N1CCC2(CC1)OCCO2 | 296.392 | 75.589 | 1.7862 | 5 | 0 |
CONCCC(=O)Nc1ccc(C(=O)O)c(F)c1 | 2,040,591,157 | UHROZHBNSLCOKJ-UHFFFAOYSA-N | 256.233 | 1.004 | 0 | 10 | CDAE | null | CONCCC(=O)Nc1ccc(C(=O)O)c(F)c1 | true | CCCCCC(C)CC1CCC(C(C)C)C(C)C1 | c1ccccc1 | 256.233 | 61.6177 | 1.0035 | 4 | 3 |
O=C(O)C1[C@@H]2CC(NC3CC(C4CCOCC4)C3)C[C@@H]12 | 2,169,238,019 | MBTTXYZQNOPOLE-SMJZJUTESA-N | 279.38 | 1.89 | 0 | 10 | CDAE | null | O=C(O)C1[C@@H]2CC(NC3CC(C4CCOCC4)C3)C[C@@H]12 | true | CC(C)C1C2CC(CC3CC(C4CCCCC4)C3)CC21 | C1CC(C2CC(NC3CC4CC4C3)C2)CCO1 | 279.38 | 74.3185 | 1.8904 | 3 | 2 |
CN[C@](CSCC1CC(C)C1)(C(N)=O)[C@@H]1C[C@H]1C | 2,328,008,959 | FXXOFBQKSFSEIE-YVUPYPSGSA-N | 270.442 | 1.865 | 0 | 10 | CDAE | null | CN[C@](CSCC1CC(C)C1)(C(N)=O)[C@@H]1C[C@H]1C | true | CCC(CCCC1CC(C)C1)(C(C)C)C1CC1C | C1CC(CSCCC2CC2)C1 | 270.442 | 77.4691 | 1.8652 | 3 | 2 |
CCNC[C@H](C)N(C)[C@H](C)C(=O)N1CCCCCC1 | 714,582,594 | HLELLGJEJCGBIF-UONOGXRCSA-N | 269.433 | 1.707 | 0 | 10 | CDAE | null | CCNC[C@H](C)N(C)[C@H](C)C(=O)N1CCCCCC1 | true | CCCCC(C)C(C)C(C)C(C)C1CCCCCC1 | C1CCCNCC1 | 269.433 | 80.2787 | 1.7073 | 3 | 1 |
CC1(C)C[C@@](O)(c2ccn(C[C@H]3CCOC3)n2)CCN1 | 2,286,486,181 | UKBQJLPFZPSYBB-IUODEOHRSA-N | 279.384 | 1.269 | 0 | 10 | CDAE | null | CC1(C)C[C@@](O)(c2ccn(C[C@H]3CCOC3)n2)CCN1 | true | CC1(C)CCCC(C)(C2CCC(CC3CCCC3)C2)C1 | c1cn(CC2CCOC2)nc1C1CCNCC1 | 279.384 | 76.3655 | 1.2692 | 5 | 2 |
O=C(NCc1cc(C(=O)O)co1)NCC1(CCF)CC1 | 2,195,090,256 | SZIJSQIYGVXVPC-UHFFFAOYSA-N | 284.287 | 1.917 | 0 | 10 | CDAE | null | O=C(NCc1cc(C(=O)O)co1)NCC1(CCF)CC1 | true | CCCC1(CCC(C)CCC2CCC(C(C)C)C2)CC1 | O=C(NCc1ccco1)NCC1CC1 | 284.287 | 68.1647 | 1.9168 | 3 | 3 |
C/C=C\C[C@@H]1NC(=O)N(CC[S@](=O)C(C)(C)C)C1=O | 761,269,899 | BRNLEMDRQDAPOH-YVTGRMNLSA-N | 286.397 | 1.42 | 0 | 10 | CDAE | null | C/C=C\C[C@@H]1NC(=O)N(CC[S@](=O)C(C)(C)C)C1=O | true | CCCCC1CC(C)C(CCC(C)C(C)(C)C)C1C | O=C1CNC(=O)N1 | 286.397 | 76.2261 | 1.4202 | 3 | 1 |
C[C@]1(O)C[C@H]2C[C@H]1C[C@@H]2NC(=O)[C@H]1C[C@@]12CCCOC2 | 2,198,123,768 | PJVYVXTUIOPPPT-BEKRQIFDSA-N | 279.38 | 1.469 | 0 | 10 | CDAE | null | C[C@]1(O)C[C@H]2C[C@H]1C[C@@H]2NC(=O)[C@H]1C[C@@]12CCCOC2 | true | CC(CC1CC2CC1CC2(C)C)C1CC12CCCCC2 | O=C(NC1CC2CCC1C2)C1CC12CCCOC2 | 279.38 | 73.9785 | 1.4688 | 3 | 2 |
CO[C@H](C(=O)NC/C=C/CNC(=O)[C@H]1CC12CC2)C(C)C | 1,738,560,889 | CQJWUZBJGDNCEY-DRHCNIFCSA-N | 294.395 | 1.246 | 0 | 10 | CDAE | null | CO[C@H](C(=O)NC/C=C/CNC(=O)[C@H]1CC12CC2)C(C)C | true | CCC(C(C)C)C(C)CCCCCCC(C)C1CC12CC2 | C1CC12CC2 | 294.395 | 80.5684 | 1.2461 | 3 | 2 |
C[C@H]([C@H]1C[C@@H]2CCO[C@@H]21)N(C)CC(=O)NCC1CC1 | 2,333,156,585 | QRBXVEWJMNKOEL-ZRQNBYAXSA-N | 266.385 | 1.258 | 0 | 10 | CDAE | null | C[C@H]([C@H]1C[C@@H]2CCO[C@@H]21)N(C)CC(=O)NCC1CC1 | true | CC(CCC1CC1)CC(C)C(C)C1CC2CCCC21 | O=C(CNCC1CC2CCOC21)NCC1CC1 | 266.385 | 73.7797 | 1.2579 | 3 | 1 |
COCc1cc([C@]2(O)C[C@@H]3[C@H]4CC[C@@H](O4)[C@@H]32)ccn1 | 2,226,241,566 | ORQZELLPDAODAC-KJWHEZOQSA-N | 261.321 | 1.613 | 0 | 10 | CDAE | null | COCc1cc([C@]2(O)C[C@H]3[C@@H]2[C@H]2CC[C@H]3O2)ccn1 | false | CCCC1CCCC(C2(C)CC3C4CCC(C4)C32)C1 | c1cc(C2CC3C4CCC(O4)C23)ccn1 | 261.321 | 68.3388 | 1.6129 | 4 | 1 |
C[C@@H](CN[C@]1(C(=O)O)CNCC1(C)C)C(F)(F)F | 2,324,698,979 | GGFUSOKBMRGIQC-XVKPBYJWSA-N | 268.279 | 1.227 | 0 | 10 | CDAE | null | C[C@@H](CN[C@]1(C(=O)O)CNCC1(C)C)C(F)(F)F | true | CC(CCC1(C(C)C)CCCC1(C)C)C(C)(C)C | C1CCNC1 | 268.279 | 60.2392 | 1.2272 | 3 | 3 |
O=S1(=O)CC(CN2CC[C@H](C3CCCCC3)C2)C1 | 2,027,043,654 | MJMWHTALQQHSDE-AWEZNQCLSA-N | 271.426 | 1.933 | 0 | 10 | CDAE | null | O=S1(=O)CC(CN2CC[C@H](C3CCCCC3)C2)C1 | true | CC1(C)CC(CC2CCC(C3CCCCC3)C2)C1 | O=S1(=O)CC(CN2CCC(C3CCCCC3)C2)C1 | 271.426 | 73.2658 | 1.9332 | 3 | 0 |
COCCCC(=O)NC1CN(C(=O)[C@@H](C)CC(C)(C)C)C1 | 1,737,983,601 | YLXDJVSESASUKE-LBPRGKRZSA-N | 298.427 | 1.812 | 0 | 10 | CDAE | null | COCCCC(=O)NC1CN(C(=O)[C@@H](C)CC(C)(C)C)C1 | true | CCCCCC(C)CC1CC(C(C)C(C)CC(C)(C)C)C1 | C1CNC1 | 298.427 | 82.8567 | 1.8123 | 3 | 1 |
C[C@@H]1C[C@H](CN2C[C@H]3COC[C@@H](C2)C3(F)F)CCN1 | 2,231,307,695 | CNBWTOPNXCEMQO-LPWJVIDDSA-N | 274.355 | 1.588 | 0 | 10 | CDAE | null | C[C@@H]1C[C@H](CN2C[C@H]3COC[C@@H](C2)C3(F)F)CCN1 | true | CC1CCCC(CC2CC3CCCC(C2)C3(C)C)C1 | C1CC(CN2CC3COCC(C3)C2)CCN1 | 274.355 | 69.3747 | 1.588 | 3 | 1 |
NC[C@H]1CCC2(CCC2)CN1c1ccc(C(N)=O)cn1 | 2,152,061,101 | NRGXSVUGZCFUMQ-GFCCVEGCSA-N | 274.368 | 1.278 | 0 | 10 | CDAE | null | NC[C@H]1CCC2(CCC2)CN1c1ccc(C(N)=O)cn1 | true | CCC1CCC2(CCC2)CC1C1CCC(C(C)C)CC1 | c1ccc(N2CCCC3(CCC3)C2)nc1 | 274.368 | 78.4613 | 1.2783 | 4 | 2 |
COc1ccc(CC(=N)NOCc2ccn(C)n2)cc1 | 778,592,830 | RRSSRTYKGAJMDU-UHFFFAOYSA-N | 274.324 | 1.67 | 0 | 10 | CDAE | null | COc1ccc(CC(=N)NOCc2ccn(C)n2)cc1 | true | CCC1CCC(CC(C)CCCC2CCC(C)C2)CC1 | N=C(Cc1ccccc1)NOCc1cc[nH]n1 | 274.324 | 75.5574 | 1.66987 | 5 | 2 |
CC(C)(C)C1CC(N)(C(=O)NCC[C@@H]2COCCO2)C1 | 1,970,434,471 | GYXFJVXKEOYXSG-MQYJIDSJSA-N | 284.4 | 1.062 | 0 | 10 | CDAE | null | CC(C)(C)C1CC(N)(C(=O)NCC[C@@H]2COCCO2)C1 | true | CC(CCCC1CCCCC1)C1(C)CC(C(C)(C)C)C1 | O=C(NCCC1COCCO1)C1CCC1 | 284.4 | 77.2831 | 1.0617 | 4 | 2 |
CCc1cccc([C@@H](COCCOCCOC)NN)c1 | 2,184,070,372 | HIBONKRHCGCFCP-OAHLLOKOSA-N | 282.384 | 1.433 | 0 | 10 | CDAE | null | CCc1cccc([C@@H](COCCOCCOC)NN)c1 | true | CCCCCCCCCC(CC)C1CCCC(CC)C1 | c1ccccc1 | 282.384 | 79.3981 | 1.433 | 5 | 2 |
CCNc1ccc(S(=O)(=O)N[C@@H]2COC[C@H]2C)cc1 | 699,846,614 | ZISRBKIURNMFPI-ZWNOBZJWSA-N | 284.381 | 1.432 | 0 | 10 | CDAE | null | CCNc1ccc(S(=O)(=O)N[C@@H]2COC[C@H]2C)cc1 | true | CCCC1CCC(C(C)(C)CC2CCCC2C)CC1 | O=S(=O)(NC1CCOC1)c1ccccc1 | 284.381 | 74.6982 | 1.4316 | 4 | 2 |
O=C(NCCCc1cnoc1)[C@@]1(CCF)CCCN1 | 2,137,461,419 | RPTQVFVLMYEGDZ-ZDUSSCGKSA-N | 269.32 | 1.205 | 0 | 10 | CDAE | null | O=C(NCCCc1cnoc1)[C@@]1(CCF)CCCN1 | true | CCCC1(C(C)CCCCC2CCCC2)CCCC1 | O=C(NCCCc1cnoc1)C1CCCN1 | 269.32 | 68.3934 | 1.2052 | 4 | 2 |
CC(C)CC1(NC(=O)NC[C@@H]2CCO[C@H]2C(=O)O)CC1 | 715,577,040 | YSMQGTBJPQXWPO-WDEREUQCSA-N | 284.356 | 1.354 | 0 | 10 | CDAE | null | CC(C)CC1(NC(=O)NC[C@@H]2CCO[C@H]2C(=O)O)CC1 | true | CC(C)CC1(CC(C)CCC2CCCC2C(C)C)CC1 | O=C(NCC1CCOC1)NC1CC1 | 284.356 | 73.4372 | 1.354 | 3 | 3 |
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