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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
NC1CC2(C1)C[C@H]2C(=O)N[C@@H]1CCOCC12CCCC2 | 1,972,802,165 | BRTVWCPRTPNWOD-BWAOXVRWSA-N | 278.396 | 1.579 | 0 | 10 | CDAE | null | NC1CC2(C1)C[C@H]2C(=O)N[C@@H]1CCOCC12CCCC2 | true | CC1CC2(C1)CC2C(C)CC1CCCCC12CCCC2 | O=C(NC1CCOCC12CCCC2)C1CC12CCC2 | 278.396 | 76.0171 | 1.5793 | 3 | 2 |
NC[C@H]1CCN(c2ccc(C3CCOCC3)nn2)C1 | 259,195,111 | HWSIBKIATNOXSB-LLVKDONJSA-N | 262.357 | 1.156 | 0 | 10 | CDAE | null | NC[C@H]1CCN(c2ccc(C3CCOCC3)nn2)C1 | true | CCC1CCC(C2CCC(C3CCCCC3)CC2)C1 | c1cc(N2CCCC2)nnc1C1CCOCC1 | 262.357 | 74.2004 | 1.1556 | 5 | 1 |
C[C@@H](NS(=O)(=O)C1COC1)c1ccc2c(c1)CCCO2 | 660,192,970 | SPBJTOIXYVJEPA-SNVBAGLBSA-N | 297.376 | 1.391 | 0 | 10 | CDAE | null | C[C@@H](NS(=O)(=O)C1COC1)c1ccc2c(c1)CCCO2 | true | CC(CC(C)(C)C1CCC1)C1CCC2CCCCC2C1 | O=S(=O)(NCc1ccc2c(c1)CCCO2)C1COC1 | 297.376 | 75.3355 | 1.3908 | 4 | 1 |
C[C@@H]1CSCCN1CC1(S(C)(=O)=O)CCC1 | 1,979,930,102 | NRMAEHWXSLRRJU-SNVBAGLBSA-N | 263.428 | 1.391 | 0 | 10 | CDAE | null | C[C@@H]1CSCCN1CC1(S(C)(=O)=O)CCC1 | true | CC1CCCCC1CC1(C(C)(C)C)CCC1 | C1CC(CN2CCSCC2)C1 | 263.428 | 69.7858 | 1.391 | 4 | 0 |
CO[C@@H]1C[C@@H]2[C@@H]1CCN2Cc1ccc2nnc(C)n2c1 | 2,187,799,617 | VQSZQJYFZFYCIG-BFHYXJOUSA-N | 272.352 | 1.647 | 0 | 10 | CDAE | null | CO[C@@H]1C[C@@H]2[C@@H]1CCN2Cc1ccc2nnc(C)n2c1 | true | CCC1CC2C(CC3CCC4CCC(C)C4C3)CCC12 | c1cc2nncn2cc1CN1CCC2CCC21 | 272.352 | 75.443 | 1.64692 | 5 | 0 |
CO[C@H]1C[C@@H]2C[C@H]1C[C@@H]2NCCCCN1CCCC1=O | 2,355,126,142 | DWTYYRYZMIBLCS-AJNGGQMLSA-N | 280.412 | 1.792 | 0 | 10 | CDAE | null | CO[C@H]1C[C@@H]2C[C@H]1C[C@@H]2NCCCCN1CCCC1=O | true | CCC1CC2CC1CC2CCCCCC1CCCC1C | O=C1CCCN1CCCCNC1CC2CCC1C2 | 280.412 | 78.4667 | 1.7921 | 3 | 1 |
Cc1nc([C@]2(OCCC(=O)O)CC[C@@H]2C)cn1C | 2,262,161,188 | NVOKYVHMDRVNGE-ZANVPECISA-N | 252.314 | 1.845 | 0 | 10 | CDAE | null | Cc1nc([C@]2(OCCC(=O)O)CC[C@@H]2C)cn1C | true | CC(C)CCCC1(C2CC(C)C(C)C2)CCC1C | c1nc(C2CCC2)c[nH]1 | 252.314 | 66.2258 | 1.84502 | 4 | 1 |
CC(C)[C@@H](OC(=O)C1C[C@@H]2CCCC[C@H](C1)C2=O)C(N)=O | 869,999,355 | FVUAUOJNJMJMEL-IIKSMHAQSA-N | 295.379 | 1.825 | 0 | 10 | CDAE | null | CC(C)[C@@H](OC(=O)C1C[C@H]2CCCC[C@@H](C1)C2=O)C(N)=O | false | CC(C)C(CC(C)C1CC2CCCCC(C1)C2C)C(C)C | O=C1C2CCCCC1CCC2 | 295.379 | 77.0914 | 1.825 | 4 | 1 |
CO[C@@H]1CCN(C[C@H](O)[C@@H]2C[C@H]2C)C[C@]1(C)OC | 2,328,115,721 | BSQCSDINIOYWHX-RGDJUOJXSA-N | 257.374 | 1.129 | 0 | 10 | CDAE | null | CO[C@@H]1CCN(C[C@H](O)[C@@H]2C[C@H]2C)C[C@]1(C)OC | true | CCC1CCC(CC(C)C2CC2C)CC1(C)CC | C1CCN(CCC2CC2)CC1 | 257.374 | 70.5458 | 1.1291 | 4 | 1 |
CC1(C)COC[C@@]1(CO)C[C@H]1C[C@@H]2OCC[C@@H]2O1 | 2,314,642,088 | KIEKRWBBYLRGKG-UHXUPSOCSA-N | 256.342 | 1.358 | 0 | 10 | CDAE | null | CC1(C)COC[C@@]1(CO)C[C@H]1C[C@@H]2OCC[C@@H]2O1 | true | CCC1(CC2CC3CCCC3C2)CCCC1(C)C | C1CC(CC2CC3OCCC3O2)CO1 | 256.342 | 66.3708 | 1.358 | 4 | 1 |
CO[C@@H](C)[C@@H](CC(=O)O)NC(=O)C[C@@H]1C[C@H]1C1CC1 | 2,329,696,960 | QTVSZLWIZSFZLE-PDEGPIFNSA-N | 269.341 | 1.417 | 0 | 10 | CDAE | null | CO[C@@H](C)[C@@H](CC(=O)O)NC(=O)C[C@@H]1C[C@H]1C1CC1 | true | CCC(C)C(CC(C)C)CC(C)CC1CC1C1CC1 | C1CC1C1CC1 | 269.341 | 69.5925 | 1.417 | 3 | 2 |
CN(C)c1ccc(C(=O)NC2CC(N(C)C)C2)cc1N | 701,467,248 | RQVFTIKWVBLJJC-UHFFFAOYSA-N | 276.384 | 1.157 | 0 | 10 | CDAE | null | CN(C)c1ccc(C(=O)NC2CC(N(C)C)C2)cc1N | true | CC(C)C1CC(CC(C)C2CCC(C(C)C)C(C)C2)C1 | O=C(NC1CCC1)c1ccccc1 | 276.384 | 83.1446 | 1.1572 | 4 | 2 |
COC1([C@H](CCC[C@H]2CCCO2)NN)CC(C)C1 | 2,255,050,187 | PBIQLXZEPWSVRV-QPPOZKHWSA-N | 256.39 | 1.983 | 0 | 10 | CDAE | null | COC1([C@H](CCC[C@H]2CCCO2)NN)CC(C)C1 | true | CCC(CCCC1CCCC1)C1(CC)CC(C)C1 | C(CCC1CCCO1)CC1CCC1 | 256.39 | 72.0741 | 1.9827 | 4 | 2 |
C[C@@H](CN)CC(=O)NCc1cccc(OC(F)F)n1 | 2,125,378,438 | HLQVXQBTMJACQB-MRVPVSSYSA-N | 273.283 | 1.284 | 0 | 10 | CDAE | null | C[C@@H](CN)CC(=O)NCc1cccc(OC(F)F)n1 | true | CCC(C)CC(C)CCC1CCCC(CC(C)C)C1 | c1ccncc1 | 273.283 | 65.5511 | 1.2841 | 4 | 2 |
FC1(F)C[C@H]1OCCN[C@@H]1CCOC2(CCOCC2)C1 | 690,963,075 | UUKWKNIAFILOGN-VXGBXAGGSA-N | 291.338 | 1.728 | 0 | 10 | CDAE | null | FC1(F)C[C@H]1OCCN[C@@H]1CCOC2(CCOCC2)C1 | true | CC1(C)CC1CCCCC1CCCC2(CCCCC2)C1 | C(COC1CC1)NC1CCOC2(CCOCC2)C1 | 291.338 | 69.0647 | 1.7284 | 4 | 1 |
CC[C@H]1COCCN1C(=O)[C@@H]1NCCSC1(C)C | 2,073,555,590 | CAFBJRSQNSIZPG-QWRGUYRKSA-N | 272.414 | 1.107 | 0 | 10 | CDAE | null | CC[C@H]1COCCN1C(=O)[C@@H]1NCCSC1(C)C | true | CCC1CCCCC1C(C)C1CCCCC1(C)C | O=C(C1CSCCN1)N1CCOCC1 | 272.414 | 74.9387 | 1.1074 | 4 | 1 |
CCc1occ(C)c1C(=O)NC[C@H]1C[C@H](CN)CO1 | 2,101,326,950 | ANPQFACBSJUGIF-GHMZBOCLSA-N | 266.341 | 1.244 | 0 | 10 | CDAE | null | CCc1occ(C)c1C(=O)NC[C@H]1C[C@H](CN)CO1 | true | CCC1CCC(CCC(C)C2C(C)CCC2CC)C1 | O=C(NCC1CCCO1)c1ccoc1 | 266.341 | 72.0576 | 1.24402 | 4 | 2 |
NC(=S)c1cc(F)ccc1N[C@H]1C[C@H](n2ccnn2)C1 | 2,184,127,236 | UMBFXPNINIINKO-MGCOHNPYSA-N | 291.355 | 1.867 | 0 | 10 | CDAE | null | NC(=S)c1cc(F)ccc1N[C@H]1C[C@H](n2ccnn2)C1 | true | CC1CCC(CC2CC(C3CCCC3)C2)C(C(C)C)C1 | c1ccc(NC2CC(n3ccnn3)C2)cc1 | 291.355 | 77.9911 | 1.867 | 5 | 2 |
CN(C(=O)C(C)(C)C1CCNCC1)[C@@H]1CCCC[C@H]1O | 2,153,258,360 | YOSHTYUKDMPHIW-ZIAGYGMSSA-N | 282.428 | 1.774 | 0 | 10 | CDAE | null | CN(C(=O)C(C)(C)C1CCNCC1)[C@@H]1CCCC[C@H]1O | true | CC1CCCCC1C(C)C(C)C(C)(C)C1CCCCC1 | O=C(CC1CCNCC1)NC1CCCCC1 | 282.428 | 80.4075 | 1.7741 | 3 | 2 |
COC(=O)[C@@H]1CC[C@@H](CNC[C@@H]2OCCCC2(C)C)O1 | 2,184,614,858 | MJFLNKDCGKOQGY-AVGNSLFASA-N | 285.384 | 1.502 | 0 | 10 | CDAE | null | COC(=O)[C@@H]1CC[C@@H](CNC[C@@H]2OCCCC2(C)C)O1 | true | CCC(C)C1CCC(CCCC2CCCCC2(C)C)C1 | C1CCC(CNCC2CCCO2)OC1 | 285.384 | 75.5357 | 1.5018 | 5 | 1 |
CC(C)n1ncnc1N1[C@H](CO)C[C@@H]2CCC[C@H]21 | 2,219,632,905 | AOKNILGXSNFIKI-SDDRHHMPSA-N | 250.346 | 1.599 | 0 | 10 | CDAE | null | CC(C)n1ncnc1N1[C@H](CO)C[C@@H]2CCC[C@H]21 | true | CCC1CC2CCCC2C1C1CCCC1C(C)C | c1n[nH]c(N2CCC3CCCC32)n1 | 250.346 | 69.5058 | 1.5987 | 5 | 1 |
Cc1[nH]nc(C(=O)N2CC[C@H]3[C@@H](C2)C3(F)F)c1N | 2,034,626,553 | NBPMCBBRGGUEPB-NKWVEPMBSA-N | 256.256 | 1.028 | 0 | 10 | CDAE | null | Cc1[nH]nc(C(=O)N2CC[C@H]3[C@@H](C2)C3(F)F)c1N | true | CC1CCC(C(C)C2CCC3C(C2)C3(C)C)C1C | O=C(c1cc[nH]n1)N1CCC2CC2C1 | 256.256 | 60.1846 | 1.02752 | 3 | 2 |
COc1nccnc1NCCOc1ccccc1N | 686,298,055 | CRXULDIXUXQESC-UHFFFAOYSA-N | 260.297 | 1.558 | 0 | 10 | CDAE | null | COc1nccnc1NCCOc1ccccc1N | true | CCC1CCCCC1CCCCC1CCCCC1C | c1ccc(OCCNc2cnccn2)cc1 | 260.297 | 73.4231 | 1.5583 | 6 | 2 |
NC(=S)c1cccc(CN2C[C@H]3COC[C@@H](C3)C2)n1 | 2,132,496,746 | WDTMALUDQSOQEK-QWRGUYRKSA-N | 277.393 | 1.184 | 0 | 10 | CDAE | null | NC(=S)c1cccc(CN2C[C@H]3COC[C@@H](C3)C2)n1 | true | CC(C)C1CCCC(CC2CC3CCCC(C3)C2)C1 | c1ccc(CN2CC3COCC(C3)C2)nc1 | 277.393 | 77.8174 | 1.1841 | 4 | 1 |
C[C@@H]1CC[C@](CO)(CN2CC[C@@H]3CCN(C)[C@H]3C2)C1 | 2,102,331,696 | YWBVBEUZFCEIDK-FXUDXRNXSA-N | 266.429 | 1.811 | 0 | 10 | CDAE | null | C[C@@H]1CC[C@](CO)(CN2CC[C@@H]3CCN(C)[C@H]3C2)C1 | true | CCC1(CC2CCC3CCC(C)C3C2)CCC(C)C1 | C1CCC(CN2CCC3CCNC3C2)C1 | 266.429 | 78.1158 | 1.8111 | 3 | 1 |
C[C@H](N)[C@H]1CCCN(CCN2C[C@H]3CC[C@H]2C3)C1 | 2,047,202,302 | WUUVZMPMOLGOPF-AJNGGQMLSA-N | 251.418 | 1.53 | 0 | 10 | CDAE | null | C[C@H](N)[C@H]1CCCN(CCN2C[C@H]3CC[C@H]2C3)C1 | true | CC(C)C1CCCC(CCC2CC3CCC2C3)C1 | C1CCN(CCN2CC3CCC2C3)CC1 | 251.418 | 75.5154 | 1.5299 | 3 | 1 |
C[C@H](Oc1ccccc1NCc1nccn1C)C(=O)O | 689,755,984 | ZHALAOAXRZVQFK-JTQLQIEISA-N | 275.308 | 1.884 | 0 | 10 | CDAE | null | C[C@H](Oc1ccccc1NCc1nccn1C)C(=O)O | true | CC(C)C(C)CC1CCCCC1CCC1CCCC1C | c1ccc(NCc2ncc[nH]2)cc1 | 275.308 | 74.7025 | 1.8841 | 5 | 2 |
CC[C@@H](C)S(=O)(=O)NC[C@H](CO)CC(C)(C)C | 1,950,343,739 | HXSADFYHYRMGOC-GHMZBOCLSA-N | 265.419 | 1.749 | 0 | 10 | CDAE | null | CC[C@@H](C)S(=O)(=O)NC[C@H](CO)CC(C)(C)C | true | CCC(CCC(C)(C)C(C)CC)CC(C)(C)C | 265.419 | 71.3233 | 1.749 | 3 | 2 | |
O[C@@H](CNCC12CC(CO1)C2)COC1CCCC1 | 2,028,714,880 | UMOUUVOZMYVMMM-LXVYMNJGSA-N | 255.358 | 1.075 | 0 | 10 | CDAE | null | O[C@@H](CNCC12CC(CO1)C2)COC1CCCC1 | true | CC(CCCC12CCC(C1)C2)CCC1CCCC1 | C(CNCC12CC(CO1)C2)COC1CCCC1 | 255.358 | 68.4915 | 1.0751 | 4 | 2 |
CC[C@H](NC(=O)C[C@@H]1CCC[C@@H](N)C1)[C@H](C)CN(C)C | 2,288,826,309 | ODTNLCHEWVSJTR-TUVASFSCSA-N | 283.46 | 1.987 | 0 | 10 | CDAE | null | CC[C@H](NC(=O)C[C@@H]1CCC[C@@H](N)C1)[C@H](C)CN(C)C | true | CCC(CC(C)CC1CCCC(C)C1)C(C)CC(C)C | C1CCCCC1 | 283.46 | 84.4901 | 1.9865 | 3 | 2 |
CNC1(C(=O)OC)CC(C)(CN(C)[C@@H](C)C(C)(F)F)C1 | 2,289,848,382 | UPYGHRGMBKFZDA-JKDOVBDQSA-N | 292.37 | 1.893 | 0 | 10 | CDAE | null | CNC1(C(=O)OC)CC(C)(CN(C)[C@@H](C)C(C)(F)F)C1 | true | CCC(C)C1(CC)CC(C)(CC(C)C(C)C(C)(C)C)C1 | C1CCC1 | 292.37 | 73.8607 | 1.8932 | 4 | 1 |
CCC[C@H](NC(=O)CNCCSC)C(F)(F)F | 2,005,840,142 | JOBPYZMQLKVPRI-QMMMGPOBSA-N | 272.336 | 1.786 | 0 | 10 | CDAE | null | CCC[C@H](NC(=O)CNCCSC)C(F)(F)F | true | CCCCCCC(C)CC(CCC)C(C)(C)C | 272.336 | 64.1454 | 1.7862 | 3 | 2 | |
CN[C@H](c1cncnc1)[C@@]1(O)CC[C@]2(CCCOC2)C1 | 2,185,138,570 | SYXNHKRPRCMGAV-RBSFLKMASA-N | 277.368 | 1.449 | 0 | 10 | CDAE | null | CN[C@H](c1cncnc1)[C@@]1(O)CC[C@]2(CCCOC2)C1 | true | CCC(C1CCCCC1)C1(C)CCC2(CCCCC2)C1 | c1ncc(CC2CCC3(CCCOC3)C2)cn1 | 277.368 | 75.1195 | 1.4489 | 5 | 2 |
CCOC(=O)c1ccc(N)c(N2CC3(CC[C@H]3O)C2)c1 | 2,179,704,057 | PWFLCCUZKZRXFC-CYBMUJFWSA-N | 276.336 | 1.407 | 0 | 10 | CDAE | null | CCOC(=O)c1ccc(N)c(N2CC3(CC[C@H]3O)C2)c1 | true | CCCC(C)C1CCC(C)C(C2CC3(CCC3C)C2)C1 | c1ccc(N2CC3(CCC3)C2)cc1 | 276.336 | 76.6977 | 1.4066 | 5 | 2 |
CN(Cc1ncoc1C(F)F)c1cc(N)c(N)cn1 | 2,109,591,746 | BBPHHXVLNIBWCW-UHFFFAOYSA-N | 269.255 | 1.808 | 0 | 10 | CDAE | null | CN(Cc1ncoc1C(F)F)c1cc(N)c(N)cn1 | true | CC(C)C1CCCC1CC(C)C1CCC(C)C(C)C1 | c1ccc(NCc2cocn2)nc1 | 269.255 | 66.6288 | 1.808 | 6 | 2 |
CCCN[C@@H](c1cscn1)c1nnc(C)n1C | 400,465,703 | NYSYVZGRKKOKEH-JTQLQIEISA-N | 251.359 | 1.669 | 0 | 10 | CDAE | null | CCCN[C@@H](c1cscn1)c1nnc(C)n1C | true | CCCCC(C1CCCC1)C1CCC(C)C1C | c1nnc(Cc2cscn2)[nH]1 | 251.359 | 67.9907 | 1.66902 | 6 | 1 |
C[C@H](CN)S(=O)(=O)N(C)C[C@H]1CC2CCC1CC2 | 400,121,836 | PURWESVMRANJNH-IKWCTNDRSA-N | 274.43 | 1.422 | 0 | 10 | CDAE | null | C[C@H](CN)S(=O)(=O)N(C)C[C@H]1CC2CCC1CC2 | true | CCC(C)C(C)(C)C(C)CC1CC2CCC1CC2 | C1CC2CCC1CC2 | 274.43 | 73.6212 | 1.4215 | 3 | 1 |
CN(Cc1ccc[nH]1)C(=S)NC[C@H]1CCCCO1 | 758,237,727 | CRQHVCGGRKACAL-GFCCVEGCSA-N | 267.398 | 1.89 | 0 | 10 | CDAE | null | CN(Cc1ccc[nH]1)C(=S)NC[C@H]1CCCCO1 | true | CC(CCC1CCCCC1)C(C)CC1CCCC1 | S=C(NCc1ccc[nH]1)NCC1CCCCO1 | 267.398 | 76.4514 | 1.8901 | 2 | 2 |
C[C@H](O)c1nc2c(n1C1CCN(C)CC1)CC[C@H](N)C2 | 76,126,410 | KJMCNRAFFLONCH-QWRGUYRKSA-N | 278.4 | 1.019 | 0 | 10 | CDAE | null | C[C@H](O)c1nc2c(n1C1CCN(C)CC1)CC[C@H](N)C2 | true | CC1CCC(C2C(C(C)C)CC3CC(C)CCC32)CC1 | c1nc2c(n1C1CCNCC1)CCCC2 | 278.4 | 78.6292 | 1.0191 | 5 | 2 |
C[C@@H]1CN2CCC[C@@H]2CN1C(=O)c1ccc(N)cc1F | 94,456,628 | WKTXCODDMWHWBY-ZYHUDNBSSA-N | 277.343 | 1.717 | 0 | 10 | CDAE | null | C[C@@H]1CN2CCC[C@@H]2CN1C(=O)c1ccc(N)cc1F | true | CC1CCC(C(C)C2CC3CCCC3CC2C)C(C)C1 | O=C(c1ccccc1)N1CCN2CCCC2C1 | 277.343 | 75.9059 | 1.7166 | 3 | 1 |
CN(C(=O)[C@H]1C=CCCN1)C1CC2(C1)CC2(F)F | 2,067,523,024 | GRWRRHKGIQOJIE-SQLBVSGCSA-N | 256.296 | 1.551 | 0 | 10 | CDAE | null | CN(C(=O)[C@H]1C=CCCN1)C1CC2(C1)CC2(F)F | true | CC(C1CCCCC1)C(C)C1CC2(C1)CC2(C)C | O=C(NC1CC2(CC2)C1)C1C=CCCN1 | 256.296 | 63.3367 | 1.5507 | 2 | 1 |
C[C@@H](OC(=O)c1cnc(N(C)C)cn1)c1ccc(F)nc1 | 1,263,523,869 | AGUGKEOMVLEBRA-SECBINFHSA-N | 290.298 | 1.995 | 0 | 10 | CDAE | null | C[C@@H](OC(=O)c1cnc(N(C)C)cn1)c1ccc(F)nc1 | true | CC1CCC(C(C)CC(C)C2CCC(C(C)C)CC2)CC1 | O=C(OCc1cccnc1)c1cnccn1 | 290.298 | 74.3845 | 1.9947 | 6 | 0 |
NC[C@@H](C(=O)N1C[C@@H]2CCC[C@@H]2[C@@H]1C(=O)O)C1CCC1 | 2,354,006,235 | AOIMDSMNZSHDQA-WUHRBBMRSA-N | 280.368 | 1.073 | 0 | 10 | CDAE | null | NC[C@@H](C(=O)N1C[C@@H]2CCC[C@@H]2[C@@H]1C(=O)O)C1CCC1 | true | CCC(C1CCC1)C(C)C1CC2CCCC2C1C(C)C | O=C(CC1CCC1)N1CC2CCCC2C1 | 280.368 | 73.8532 | 1.0731 | 3 | 2 |
CN=c1cccc(NC[C@]2(O)C[C@@H]2C(F)(F)F)[nH]1 | 2,321,036,255 | OIFYTNXPCPUZLF-OIBJUYFYSA-N | 261.247 | 1.27 | 0 | 10 | CDAE | null | CN=c1cccc(NC[C@]2(O)C[C@@H]2C(F)(F)F)[nH]1 | true | CCC1CCCC(CCC2(C)CC2C(C)(C)C)C1 | N=c1cccc(NCC2CC2)[nH]1 | 261.247 | 59.8812 | 1.2704 | 3 | 3 |
O=C(C[C@]12COC[C@H](C1)C2)[C@]1(O)C[C@@H]2C[C@H]1C[C@@H]2F | 2,333,746,172 | HGJOUXGSEDMRMJ-SFJACZDSSA-N | 268.328 | 1.871 | 0 | 10 | CDAE | null | O=C(C[C@]12COC[C@H](C1)C2)[C@]1(O)C[C@@H]2C[C@H]1C[C@@H]2F | true | CC1CC2CC1CC2(C)C(C)CC12CCCC(C1)C2 | O=C(CC12COCC(C1)C2)C1CC2CCC1C2 | 268.328 | 66.2768 | 1.8713 | 3 | 1 |
COc1cc(C)cc(CC(=O)CN2CCCCC2)n1 | 2,112,494,861 | SKKDNFRNFJDVKM-UHFFFAOYSA-N | 262.353 | 1.996 | 0 | 10 | CDAE | null | COc1cc(C)cc(CC(=O)CN2CCCCC2)n1 | true | CCC1CC(C)CC(CC(C)CC2CCCCC2)C1 | O=C(Cc1ccccn1)CN1CCCCC1 | 262.353 | 74.528 | 1.99612 | 4 | 0 |
CC[C@H](C)C[C@@H](N)CS(=O)(=O)C[C@@H](OC)C(C)C | 2,256,664,527 | DNVXFXHJDOLHCA-YNEHKIRRSA-N | 279.446 | 1.836 | 0 | 10 | CDAE | null | CC[C@H](C)C[C@@H](N)CS(=O)(=O)C[C@@H](OC)C(C)C | true | CCC(C)CC(C)CC(C)(C)CC(CC)C(C)C | 279.446 | 76.3362 | 1.8357 | 4 | 1 | |
Nc1cc(Br)cc(N2C[C@H]3CC[C@H]2[C@H]3N)c1 | 2,210,594,850 | HNYLOQNOWPZEME-MKCWBWRRSA-N | 282.185 | 1.957 | 0 | 10 | CDAE | null | Nc1cc(Br)cc(N2C[C@H]3CC[C@H]2[C@H]3N)c1 | true | CC1CC(C)CC(C2CC3CCC2C3C)C1 | c1ccc(N2CC3CCC2C3)cc1 | 282.185 | 70.3878 | 1.9572 | 3 | 2 |
CCc1nc2n(n1)C[C@H](N[C@@H](C)c1cnn(C)c1)CC2 | 180,613,147 | RLNPCJCJVYPOGQ-CMPLNLGQSA-N | 274.372 | 1.24 | 0 | 10 | CDAE | null | CCc1nc2n(n1)C[C@H](N[C@@H](C)c1cnn(C)c1)CC2 | true | CCC1CC2CCC(CC(C)C3CCC(C)C3)CC2C1 | c1nc2n(n1)CC(NCc1cn[nH]c1)CC2 | 274.372 | 76.2677 | 1.2396 | 6 | 1 |
C[C@@H]1CN(C(=O)[C@@H]2C[C@@H]3CCC[C@@H]3N2)CC(C)(C)O1 | 1,964,332,125 | LEKMVAPRZQASFI-VOAKCMCISA-N | 266.385 | 1.543 | 0 | 10 | CDAE | null | C[C@@H]1CN(C(=O)[C@@H]2C[C@@H]3CCC[C@@H]3N2)CC(C)(C)O1 | true | CC1CC(C(C)C2CC3CCCC3C2)CC(C)(C)C1 | O=C(C1CC2CCCC2N1)N1CCOCC1 | 266.385 | 73.8757 | 1.5429 | 3 | 1 |
C[C@H](CNC(=O)[C@]1(C)CCCOC1)Cc1cn[nH]c1 | 2,274,653,985 | JCVSSJDIDZLLJK-SMDDNHRTSA-N | 265.357 | 1.521 | 0 | 10 | CDAE | null | C[C@H](CNC(=O)[C@]1(C)CCCOC1)Cc1cn[nH]c1 | true | CC(CCC(C)C1(C)CCCCC1)CC1CCCC1 | O=C(NCCCc1cn[nH]c1)C1CCCOC1 | 265.357 | 72.6254 | 1.5212 | 3 | 2 |
CCc1nn(-c2cnccc2C(=O)O)c(O)c1Cl | 2,070,510,511 | DDQSIZIHEPMDPM-UHFFFAOYSA-N | 267.672 | 1.887 | 0 | 10 | CDAE | null | CCc1nn(-c2cnccc2C(=O)O)c(O)c1Cl | true | CCC1CC(C2CCCCC2C(C)C)C(C)C1C | c1cncc(-n2cccn2)c1 | 267.672 | 64.3711 | 1.8869 | 5 | 2 |
C=C/C(C)=C\CC(=O)N(C)C1CCC(NCCO)CC1 | 1,282,270,082 | LDEGXTICIAPEHK-ACAGNQJTSA-N | 280.412 | 1.86 | 0 | 10 | CDAE | null | C=C/C(C)=C\CC(=O)N(C)C1CCC(NCCO)CC1 | true | CCCCC1CCC(C(C)C(C)CCC(C)CC)CC1 | C1CCCCC1 | 280.412 | 82.4735 | 1.8603 | 3 | 2 |
CNCc1c(C)nc(N2CC[C@H]3C[C@@]3(F)C2)nc1C | 2,230,344,307 | AUOYPLASXKFUML-SMDDNHRTSA-N | 264.348 | 1.751 | 0 | 10 | CDAE | null | CNCc1c(C)nc(N2CC[C@H]3C[C@@]3(F)C2)nc1C | true | CCCC1C(C)CC(C2CCC3CC3(C)C2)CC1C | c1cnc(N2CCC3CC3C2)nc1 | 264.348 | 73.0457 | 1.75114 | 4 | 1 |
CC(=CCNC(=O)N1CCC[C@H]1C(=O)O)C1CC1 | 2,315,238,803 | CLLZZHOQQUFLGV-NSHDSACASA-N | 252.314 | 1.601 | 0 | 10 | CDAE | null | CC(=CCNC(=O)N1CCC[C@H]1C(=O)O)C1CC1 | true | CC(C)C1CCCC1C(C)CCCC(C)C1CC1 | O=C(NCC=CC1CC1)N1CCCC1 | 252.314 | 67.2435 | 1.6013 | 2 | 2 |
CC1(F)CC(N=c2[nH]c(=N)c3sccc3[nH]2)C1 | 2,248,538,367 | KLOXPHAGWLZRBS-UHFFFAOYSA-N | 252.318 | 1.828 | 0 | 10 | CDAE | null | CC1(F)CC(N=c2[nH]c(=N)c3sccc3[nH]2)C1 | true | CC1CC(CC2CC(C)(C)C2)CC2CCCC12 | N=c1[nH]c(=NC2CCC2)[nH]c2ccsc12 | 252.318 | 64.4791 | 1.82827 | 3 | 3 |
C[C@H]1C[S@@](=O)CCN1C(=O)c1ccc(Cl)c(O)c1 | 1,970,347,987 | VDWLWFNTKYLIHB-ASCAZGACSA-N | 287.768 | 1.639 | 0 | 10 | CDAE | null | C[C@H]1C[S@@](=O)CCN1C(=O)c1ccc(Cl)c(O)c1 | true | CC1CCC(C(C)C2CCC(C)C(C)C2)C(C)C1 | O=C(c1ccccc1)N1CCS(=O)CC1 | 287.768 | 71.4917 | 1.6386 | 3 | 1 |
Cc1cc(C(=O)O)cc(NCCC[S@](C)=O)n1 | 229,288,689 | KXLGRMJVTKFGSA-KRWDZBQOSA-N | 256.327 | 1.269 | 0 | 10 | CDAE | null | Cc1cc(C(=O)O)cc(NCCC[S@](C)=O)n1 | true | CC(C)CCCCC1CC(C)CC(C(C)C)C1 | c1ccncc1 | 256.327 | 67.9734 | 1.26872 | 4 | 2 |
CO[C@H](CO)CN[C@@H](C)c1ccc2c(c1)C[C@@H](C)O2 | 2,277,925,517 | GPDFBFZRSJBDQK-SUNKGSAMSA-N | 265.353 | 1.668 | 0 | 10 | CDAE | null | CO[C@H](CO)CN[C@@H](C)c1ccc2c(c1)C[C@@H](C)O2 | true | CCC(CC)CCC(C)C1CCC2CC(C)CC2C1 | c1ccc2c(c1)CCO2 | 265.353 | 74.5365 | 1.6679 | 4 | 2 |
Cc1ccc([C@@H](OCC(=O)O)[C@@]2(C)CCNC2)o1 | 2,261,657,322 | VFZHEFJYSKINSQ-OLZOCXBDSA-N | 253.298 | 1.73 | 0 | 10 | CDAE | null | Cc1ccc([C@@H](OCC(=O)O)[C@@]2(C)CCNC2)o1 | true | CC(C)CCC(C1CCC(C)C1)C1(C)CCCC1 | c1coc(CC2CCNC2)c1 | 253.298 | 65.3675 | 1.72992 | 4 | 2 |
O=C(N[C@@H]1[C@H]2[C@H]3C[C@@H]1C[C@H]32)N1CCC2CC1(C(=O)O)C2 | 2,192,515,053 | NBCQUYYFLXVCOS-HUOGBEQKSA-N | 276.336 | 1.29 | 0 | 10 | CDAE | null | O=C(N[C@H]1[C@H]2C[C@@H]3[C@H](C2)[C@@H]31)N1CCC2CC1(C(=O)O)C2 | false | CC(CC1C2CC3C(C2)C13)C1CCC2CC1(C(C)C)C2 | O=C(NC1C2CC3C(C2)C31)N1CCC2CC1C2 | 276.336 | 69.9275 | 1.2895 | 2 | 2 |
C[C@@H](CNCc1nnc(O)n1C)C1CCCCC1 | 692,191,099 | NHSBBILBDBEKFH-JTQLQIEISA-N | 252.362 | 1.827 | 0 | 10 | CDAE | null | C[C@@H](CNCc1nnc(O)n1C)C1CCCCC1 | true | CC(CCCC1CCC(C)C1C)C1CCCCC1 | c1nnc(CNCCC2CCCCC2)[nH]1 | 252.362 | 70.1135 | 1.8267 | 5 | 2 |
CC(C)Oc1ncnc(N[C@H](CO)C2(C)CC2)c1N | 2,094,124,096 | IPZBFOQYBJCURA-SECBINFHSA-N | 266.345 | 1.419 | 0 | 10 | CDAE | null | CC(C)Oc1ncnc(N[C@H](CO)C2(C)CC2)c1N | true | CCC(CC1CCCC(CC(C)C)C1C)C1(C)CC1 | c1cc(NCC2CC2)ncn1 | 266.345 | 74.0459 | 1.4189 | 6 | 3 |
CN(CCCN1C[C@H]2C[C@@H](O)[C@H](O)C[C@H]2C1)C(C)(C)C | 2,236,988,160 | MCPSZBWGHYUXHU-LXTVHRRPSA-N | 284.444 | 1.17 | 0 | 10 | CDAE | null | CN(CCCN1C[C@H]2C[C@@H](O)[C@H](O)C[C@H]2C1)C(C)(C)C | true | CC1CC2CC(CCCC(C)C(C)(C)C)CC2CC1C | C1CCC2CNCC2C1 | 284.444 | 81.6676 | 1.1704 | 4 | 2 |
O=C(c1ccc2ccsc2c1)[C@@H](O)[C@H]1CNCCO1 | 2,278,434,380 | VZGLRKVOEHKMLK-RISCZKNCSA-N | 277.345 | 1.433 | 0 | 10 | CDAE | null | O=C(c1ccc2ccsc2c1)[C@@H](O)[C@H]1CNCCO1 | true | CC(C1CCCCC1)C(C)C1CCC2CCCC2C1 | O=C(CC1CNCCO1)c1ccc2ccsc2c1 | 277.345 | 74.772 | 1.4333 | 5 | 2 |
CC[C@@]1(C)CN[C@@H](C(C)C)CN1CCn1cncn1 | 311,568,864 | BNZYWRMNRWLBQH-KGLIPLIRSA-N | 265.405 | 1.377 | 0 | 10 | CDAE | null | CC[C@@]1(C)CN[C@@H](C(C)C)CN1CCn1cncn1 | true | CCC1(C)CCC(C(C)C)CC1CCC1CCCC1 | c1ncn(CCN2CCNCC2)n1 | 265.405 | 76.9197 | 1.3766 | 5 | 1 |
COc1cc(CN(C)C(=O)[C@@]2(C)C=CCCN2)ccn1 | 2,239,317,894 | QGFKSCNHSKLWCZ-OAHLLOKOSA-N | 275.352 | 1.357 | 0 | 10 | CDAE | null | COc1cc(CN(C)C(=O)[C@@]2(C)C=CCCN2)ccn1 | true | CCC1CCCC(CC(C)C(C)C2(C)CCCCC2)C1 | O=C(NCc1ccncc1)C1C=CCCN1 | 275.352 | 77.4277 | 1.3568 | 4 | 1 |
Cn1nc(C2CC2)cc1NC(=O)C[C@H]1CCC(=O)NC1 | 1,773,431,008 | DUGMMXREKAVDII-SECBINFHSA-N | 276.34 | 1.152 | 0 | 10 | CDAE | null | Cn1nc(C2CC2)cc1NC(=O)C[C@H]1CCC(=O)NC1 | true | CC1CCC(CC(C)CC2CC(C3CC3)CC2C)CC1 | O=C1CCC(CC(=O)Nc2cc(C3CC3)n[nH]2)CN1 | 276.34 | 74.1634 | 1.1523 | 4 | 2 |
CCC1CC(CN2CCO[C@@]3(CCCNC3)C2)C1 | 2,056,727,161 | FYGCVUNCZVHJSU-YMAMQOFZSA-N | 252.402 | 1.877 | 0 | 10 | CDAE | null | CCC1CC(CN2CCO[C@@]3(CCCNC3)C2)C1 | true | CCC1CC(CC2CCCC3(CCCCC3)C2)C1 | C1CC(CN2CCOC3(CCCNC3)C2)C1 | 252.402 | 73.7317 | 1.877 | 3 | 1 |
C[C@@H]1CCNCC[C@H]1N[C@H]1CCC[C@]23C[C@H](CO2)[C@H]13 | 2,332,472,003 | BABJPEWKWSKMBI-YTQIUSBHSA-N | 264.413 | 1.922 | 0 | 10 | CDAE | null | C[C@@H]1CCNCC[C@H]1N[C@H]1CCC[C@]23C[C@H](CO2)[C@H]13 | true | CC1CCCCCC1CC1CCCC23CCC(C2)C13 | C1CNCCC(NC2CCCC34CC(CO3)C24)C1 | 264.413 | 76.1104 | 1.9217 | 3 | 2 |
CCC[C@H](C)CN(C)[C@H]1CCCN(S(C)(=O)=O)C1 | 2,035,325,395 | GEMHZQUEVMJMGD-STQMWFEESA-N | 276.446 | 1.778 | 0 | 10 | CDAE | null | CCC[C@H](C)CN(C)[C@H]1CCCN(S(C)(=O)=O)C1 | true | CCCC(C)CC(C)C1CCCC(C(C)(C)C)C1 | C1CCNCC1 | 276.446 | 76.1408 | 1.7784 | 3 | 0 |
CC(C)C[C@H]1NCN([C@H](CC(C)C)CN(C)C)C1=O | 143,953,286 | IRAHUIXOZUQRTI-ZIAGYGMSSA-N | 269.433 | 1.767 | 0 | 10 | CDAE | null | CC(C)C[C@H](CN(C)C)N1CN[C@H](CC(C)C)C1=O | false | CC(C)CC1CCC(C(CC(C)C)CC(C)C)C1C | O=C1CNCN1 | 269.433 | 79.8887 | 1.7667 | 3 | 1 |
CCC[C@@H](NC(=O)NC12CC(C(=O)O)(C1)C2)C1CC1 | 2,092,306,732 | MJIQMQCFTBMAJQ-GWMXKSKGSA-N | 266.341 | 1.872 | 0 | 10 | CDAE | null | CCC[C@@H](NC(=O)NC12CC(C(=O)O)(C1)C2)C1CC1 | true | CCCC(CC(C)CC12CC(C(C)C)(C1)C2)C1CC1 | O=C(NCC1CC1)NC12CC(C1)C2 | 266.341 | 69.7382 | 1.8716 | 2 | 3 |
COCc1ccc(C(=O)N2CC[C@H](C)[C@H]2C(=O)O)cc1 | 226,846,977 | UHDAZKOBVKSKLN-GWCFXTLKSA-N | 277.32 | 1.768 | 0 | 10 | CDAE | null | COCc1ccc(C(=O)N2CC[C@H](C)[C@H]2C(=O)O)cc1 | true | CCCC1CCC(C(C)C2CCC(C)C2C(C)C)CC1 | O=C(c1ccccc1)N1CCCC1 | 277.32 | 73.3963 | 1.7682 | 3 | 1 |
COCC1(COC)C[C@H]2NC3(CCC3)CO[C@@H]2C1 | 2,070,772,025 | OTJQUIVRKHOIJQ-VXGBXAGGSA-N | 255.358 | 1.339 | 0 | 10 | CDAE | null | COCC1(COC)C[C@H]2NC3(CCC3)CO[C@@H]2C1 | true | CCCC1(CCC)CC2CCC3(CCC3)CC2C1 | C1CC2NC3(CCC3)COC2C1 | 255.358 | 68.6647 | 1.3391 | 4 | 1 |
Cc1coc([C@@](C)(OCCC(=O)O)[C@H]2CCN2)c1 | 2,261,664,530 | VUAGOXKWHBAFAG-MFKMUULPSA-N | 253.298 | 1.656 | 0 | 10 | CDAE | null | Cc1coc([C@@](C)(OCCC(=O)O)[C@H]2CCN2)c1 | true | CC(C)CCCC(C)(C1CCC1)C1CCC(C)C1 | c1coc(CC2CCN2)c1 | 253.298 | 65.4095 | 1.65642 | 4 | 2 |
CCO[C@H]1COCC[C@@]1(N)c1scnc1OC | 1,948,423,291 | PHTMRTYMUSHDEH-KWQFWETISA-N | 258.343 | 1.131 | 0 | 10 | CDAE | null | CCO[C@H]1COCC[C@@]1(N)c1scnc1OC | true | CCCC1CCCCC1(C)C1CCCC1CC | c1ncc(C2CCOCC2)s1 | 258.343 | 65.3814 | 1.1311 | 6 | 1 |
C[C@H]1OCCN[C@@H]1C(=O)N(C)[C@H]1CC2CCC1CC2 | 2,103,363,218 | WQCMZFZRRYFAOX-JKZOPUQSSA-N | 266.385 | 1.4 | 0 | 10 | CDAE | null | C[C@H]1OCCN[C@@H]1C(=O)N(C)[C@H]1CC2CCC1CC2 | true | CC1CCCCC1C(C)C(C)C1CC2CCC1CC2 | O=C(NC1CC2CCC1CC2)C1COCCN1 | 266.385 | 73.8277 | 1.4004 | 3 | 1 |
COc1ccc(CCC(=O)N(C)C[C@@H]2CCN2)cc1 | 2,087,206,577 | AVVWNIJHWSWLQG-ZDUSSCGKSA-N | 262.353 | 1.448 | 0 | 10 | CDAE | null | COc1ccc(CCC(=O)N(C)C[C@@H]2CCN2)cc1 | true | CCC1CCC(CCC(C)C(C)CC2CCC2)CC1 | O=C(CCc1ccccc1)NCC1CCN1 | 262.353 | 75.3597 | 1.4481 | 3 | 1 |
COC1(CC[C@]2(OCCN)CCOC[C@H]2F)CCC1 | 2,276,997,375 | KUHPFAVQRGZMHI-OCCSQVGLSA-N | 275.364 | 1.808 | 0 | 10 | CDAE | null | COC1(CC[C@]2(OCCN)CCOC[C@H]2F)CCC1 | true | CCCCC1(CCC2(CC)CCC2)CCCCC1C | C1CC(CCC2CCOCC2)C1 | 275.364 | 70.8944 | 1.8082 | 4 | 1 |
C[C@H](Cc1cnn(C)c1)N[C@@H]1CN[C@@H]2CCCC[C@@H]2C1 | 2,208,623,276 | YBPJQXHPKZDVBY-DMRZNYOFSA-N | 276.428 | 1.861 | 0 | 10 | CDAE | null | C[C@H](Cc1cnn(C)c1)N[C@@H]1CN[C@@H]2CCCC[C@@H]2C1 | true | CC1CCC(CC(C)CC2CCC3CCCCC3C2)C1 | c1n[nH]cc1CCNC1CNC2CCCCC2C1 | 276.428 | 81.6634 | 1.8614 | 4 | 2 |
CS(=O)(=O)N1CC[C@@H](CC2(O)CCCCCC2)C1 | 690,766,385 | QIONWRBOLVJERB-LBPRGKRZSA-N | 275.414 | 1.743 | 0 | 10 | CDAE | null | CS(=O)(=O)N1CC[C@@H](CC2(O)CCCCCC2)C1 | true | CC1(CC2CCC(C(C)(C)C)C2)CCCCCC1 | C1CCCC(CC2CCNC2)CC1 | 275.414 | 71.7926 | 1.7433 | 3 | 1 |
CCCC1(CNC(=O)/C=C/C(=O)N(C)C)CCC1 | 1,636,173,783 | DDFVTQDYHPPPTH-VOTSOKGWSA-N | 252.358 | 1.717 | 0 | 10 | CDAE | null | CCCC1(CNC(=O)/C=C/C(=O)N(C)C)CCC1 | true | CCCC1(CCC(C)CCC(C)C(C)C)CCC1 | C1CCC1 | 252.358 | 72.0357 | 1.7174 | 2 | 1 |
CC1(C)C[C@H](S(=O)(=O)CCn2cc(Cl)cn2)CN1 | 2,261,230,598 | SGNLCWSTXWLQQB-JTQLQIEISA-N | 291.804 | 1.092 | 0 | 10 | CDAE | null | CC1(C)C[C@H](S(=O)(=O)CCn2cc(Cl)cn2)CN1 | true | CC1CCC(CCC(C)(C)C2CCC(C)(C)C2)C1 | O=S(=O)(CCn1cccn1)C1CCNC1 | 291.804 | 71.5105 | 1.0918 | 5 | 1 |
C[C@@H]1CCC[C@](NC(=O)[C@@H]2CCO[C@H](C)C2)(C(=O)O)C1 | 2,182,849,710 | QFBQRXMZKJQYMK-RTWAVKEYSA-N | 283.368 | 1.951 | 0 | 10 | CDAE | null | C[C@@H]1CCC[C@](NC(=O)[C@@H]2CCO[C@H](C)C2)(C(=O)O)C1 | true | CC1CCCC(C(C)CC2(C(C)C)CCCC(C)C2)C1 | O=C(NC1CCCCC1)C1CCOCC1 | 283.368 | 74.2795 | 1.9512 | 3 | 2 |
Cc1c[nH]nc1C(=O)N1[C@H]2CC[C@@H]1C[C@@]1(C(=O)O)C[C@H]21 | 2,354,546,469 | HMRMEGAYDLAABO-DLVJRCHESA-N | 275.308 | 1.186 | 0 | 10 | CDAE | null | Cc1c[nH]nc1C(=O)N1[C@@H]2CC[C@H]1[C@H]1C[C@]1(C(=O)O)C2 | false | CC1CCCC1C(C)C1C2CCC1C1CC1(C(C)C)C2 | O=C(c1cc[nH]n1)N1C2CCC1C1CC1C2 | 275.308 | 69.097 | 1.18592 | 3 | 2 |
O=C(O)[C@@]1(CO)CCN([C@@H]2C[C@H]3CC(F)(F)C[C@H]3C2)C1 | 2,201,085,347 | FFPKBXIWEIYZSS-WGBDABJCSA-N | 289.322 | 1.579 | 0 | 10 | CDAE | null | O=C(O)[C@@]1(CO)CCN([C@H]2C[C@@H]3CC(F)(F)C[C@@H]3C2)C1 | false | CCC1(C(C)C)CCC(C2CC3CC(C)(C)CC3C2)C1 | C1CC2CC(N3CCCC3)CC2C1 | 289.322 | 67.5276 | 1.5793 | 3 | 2 |
COC1([C@@H](N)CN(C)C[C@]2(OC)CCOC2)CCCC1 | 2,186,276,088 | IWCKYHDMJZUYEP-UONOGXRCSA-N | 286.416 | 1.01 | 0 | 10 | CDAE | null | COC1([C@@H](N)CN(C)C[C@]2(OC)CCOC2)CCCC1 | true | CCC1(CC(C)CC(C)C2(CC)CCCC2)CCCC1 | C1CCC(CCNCC2CCOC2)C1 | 286.416 | 78.8564 | 1.0102 | 5 | 1 |
N[C@H]1[C@H]2CC[C@H]3[C@@H](C2)[C@@]13C(=O)OC1CC(F)(F)C1 | 2,076,924,255 | DFMMFBSARUNCPH-KNQXRFNMSA-N | 257.28 | 1.701 | 0 | 10 | CDAE | null | N[C@H]1[C@H]2CC[C@H]3[C@@H](C2)[C@@]13C(=O)OC1CC(F)(F)C1 | true | CC(CC1CC(C)(C)C1)C12C(C)C3CCC1C2C3 | O=C(OC1CCC1)C12CC3CCC1C2C3 | 257.28 | 58.7904 | 1.7007 | 3 | 1 |
CC(C)C[C@H](N)C(=O)NCc1cnc(Cl)s1 | 718,189,560 | CDVFRAHKJCBCHO-QMMMGPOBSA-N | 261.778 | 1.786 | 0 | 10 | CDAE | null | CC(C)C[C@H](N)C(=O)NCc1cnc(Cl)s1 | true | CC(C)CC(C)C(C)CCC1CCC(C)C1 | c1cscn1 | 261.778 | 66.4011 | 1.7861 | 4 | 2 |
CCOC1CC(NC(=O)N2CCC[C@H]2CCN)C1 | 2,254,275,601 | OFQKOQOETLHRMF-CXQJBGSLSA-N | 255.362 | 1.077 | 0 | 10 | CDAE | null | CCOC1CC(NC(=O)N2CCC[C@H]2CCN)C1 | true | CCCC1CC(CC(C)C2CCCC2CCC)C1 | O=C(NC1CCC1)N1CCCC1 | 255.362 | 70.3671 | 1.0767 | 3 | 2 |
O=C(c1ccc(Cl)cc1O)N1CCS[C@@H](CO)C1 | 720,065,508 | VUWZQZKZTNZEDQ-SECBINFHSA-N | 287.768 | 1.596 | 0 | 10 | CDAE | null | O=C(c1ccc(Cl)cc1O)N1CCS[C@@H](CO)C1 | true | CCC1CCCC(C(C)C2CCC(C)CC2C)C1 | O=C(c1ccccc1)N1CCSCC1 | 287.768 | 72.3521 | 1.5955 | 4 | 2 |
CO[C@@H]1C[C@@H]2C[C@@H](NC(=O)c3csc(CN)n3)C[C@@H]21 | 2,133,872,944 | APRMVJNNRQMUFV-QCBRBAQYSA-N | 281.381 | 1.145 | 0 | 10 | CDAE | null | CO[C@@H]1C[C@@H]2C[C@@H](NC(=O)c3csc(CN)n3)C[C@@H]21 | true | CCC1CCC(C(C)CC2CC3CC(CC)C3C2)C1 | O=C(NC1CC2CCC2C1)c1cscn1 | 281.381 | 72.8876 | 1.1451 | 5 | 2 |
CC[C@@H]1CN[C@@H]([C@H](O)c2ccc3c(c2)NC(=O)CO3)C1 | 2,159,203,569 | OJQAXQUCXWOASZ-TURKWSHLSA-N | 276.336 | 1.439 | 0 | 10 | CDAE | null | CC[C@@H]1CN[C@@H]([C@H](O)c2ccc3c(c2)NC(=O)CO3)C1 | true | CCC1CCC(C(C)C2CCC3CCC(C)CC3C2)C1 | O=C1COc2ccc(CC3CCCN3)cc2N1 | 276.336 | 75.7152 | 1.439 | 4 | 3 |
CO[C@H](C)CCN(C)C(=O)N[C@H](C)CCC(=O)O | 2,059,359,161 | KXRWXOJIGNLLSV-NXEZZACHSA-N | 260.334 | 1.306 | 0 | 10 | CDAE | null | CO[C@H](C)CCN(C)C(=O)N[C@H](C)CCC(=O)O | true | CCC(C)CCC(C)C(C)CC(C)CCC(C)C | 260.334 | 68.5815 | 1.3061 | 3 | 2 | |
C[C@H](C1CCOCC1)N(C)C(=O)[C@H]1CCNC12CCC2 | 2,190,341,332 | SIDYCIPYILONOV-TZMCWYRMSA-N | 280.412 | 1.792 | 0 | 10 | CDAE | null | C[C@H](C1CCOCC1)N(C)C(=O)[C@H]1CCNC12CCC2 | true | CC(C1CCCCC1)C(C)C(C)C1CCCC12CCC2 | O=C(NCC1CCOCC1)C1CCNC12CCC2 | 280.412 | 78.4667 | 1.7921 | 3 | 1 |
COc1nc(C(=O)NCc2c(F)cccc2OC)co1 | 1,413,711,889 | HLALNSOWBQXUBZ-UHFFFAOYSA-N | 280.255 | 1.761 | 0 | 10 | CDAE | null | COc1nc(C(=O)NCc2c(F)cccc2OC)co1 | true | CCC1CCC(C(C)CCC2C(C)CCCC2CC)C1 | O=C(NCc1ccccc1)c1cocn1 | 280.255 | 67.1772 | 1.7609 | 5 | 1 |
CN(Cc1cc2c(s1)CCOC2)C[C@@H](F)C1CNC1 | 2,110,589,374 | UWLYTRWMMCGHDV-CYBMUJFWSA-N | 284.4 | 1.81 | 0 | 10 | CDAE | null | CN(Cc1cc2c(s1)CCOC2)C[C@@H](F)C1CNC1 | true | CC(CC1CC2CCCCC2C1)CC(C)C1CCC1 | c1c(CNCCC2CNC2)sc2c1COCC2 | 284.4 | 75.2687 | 1.8101 | 4 | 1 |
CC(C)[C@](C)(NC(=O)[C@@H]1CCC2(CCC2)N1)C(=O)O | 2,140,819,976 | AOWUHEBAWDSZQM-GWCFXTLKSA-N | 268.357 | 1.277 | 0 | 10 | CDAE | null | CC(C)[C@](C)(NC(=O)[C@@H]1CCC2(CCC2)N1)C(=O)O | true | CC(CC(C)(C(C)C)C(C)C)C1CCC2(CCC2)C1 | C1CNC2(C1)CCC2 | 268.357 | 71.7612 | 1.2766 | 3 | 3 |
O=C1NC(=O)N(C2CCCC2)C(=O)[C@@H]1c1ccccc1F | 163,552,290 | NEOQWVJVMYYTOU-GFCCVEGCSA-N | 290.294 | 1.93 | 0 | 10 | CDAE | null | O=C1NC(=O)N(C2CCCC2)C(=O)[C@@H]1c1ccccc1F | true | CC1CCCCC1C1C(C)CC(C)C(C2CCCC2)C1C | O=C1NC(=O)N(C2CCCC2)C(=O)C1c1ccccc1 | 290.294 | 71.7817 | 1.9303 | 3 | 1 |
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