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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Cc1ccc(CN[C@H]2CCC[C@@H]2CNS(C)(=O)=O)nc1 | 337,284,205 | KWROEKWIYPSWFK-OCCSQVGLSA-N | 297.424 | 1.198 | 0 | 10 | CDAE | null | Cc1ccc(CN[C@H]2CCC[C@@H]2CNS(C)(=O)=O)nc1 | true | CC1CCC(CCC2CCCC2CCC(C)(C)C)CC1 | c1ccc(CNC2CCCC2)nc1 | 297.424 | 79.7892 | 1.19752 | 4 | 2 |
CC[C@@]1(C)CN(Cc2ncnn2C)[C@](C)(C2CC2)CN1 | 228,235,792 | SIWYQMOOXZWHRX-GJZGRUSLSA-N | 277.416 | 1.558 | 0 | 10 | CDAE | null | CC[C@@]1(C)CN(Cc2ncnn2C)[C@](C)(C2CC2)CN1 | true | CCC1(C)CCC(C)(C2CC2)C(CC2CCCC2C)C1 | c1n[nH]c(CN2CCNCC2C2CC2)n1 | 277.416 | 79.2407 | 1.5577 | 5 | 1 |
C[C@@H]1CNCC[C@]1(O)C(=O)c1ccc(N(C)C)cc1 | 2,106,923,780 | LKNSAMVJQRQZCW-IAQYHMDHSA-N | 262.353 | 1.296 | 0 | 10 | CDAE | null | C[C@@H]1CNCC[C@]1(O)C(=O)c1ccc(N(C)C)cc1 | true | CC(C)C1CCC(C(C)C2(C)CCCCC2C)CC1 | O=C(c1ccccc1)C1CCNCC1 | 262.353 | 76.7 | 1.2958 | 4 | 2 |
CCOC(=O)[C@@H]1CC(=O)C[C@H](c2nscc2C)N1 | 259,379,054 | DCDLIRSXOJQKTC-ZJUUUORDSA-N | 268.338 | 1.377 | 0 | 10 | CDAE | null | CCOC(=O)[C@@H]1CC(=O)C[C@H](c2nscc2C)N1 | true | CCCC(C)C1CC(C)CC(C2CCCC2C)C1 | O=C1CCNC(c2ccsn2)C1 | 268.338 | 67.3897 | 1.37682 | 6 | 1 |
CCOc1ncnc([C@H](CCN2CCCC2)NN)c1C | 2,199,236,516 | FNCOCIICCLUJBZ-LBPRGKRZSA-N | 279.388 | 1.174 | 0 | 10 | CDAE | null | CCOc1ncnc([C@H](CCN2CCCC2)NN)c1C | true | CCCC1CCCC(C(CC)CCC2CCCC2)C1C | c1cc(CCCN2CCCC2)ncn1 | 279.388 | 78.2931 | 1.17402 | 6 | 2 |
COC(=O)c1cnn(Cc2ccc(Cl)cc2)c1N | 260,767,497 | AAKFEGXPSVXECP-UHFFFAOYSA-N | 265.7 | 1.954 | 0 | 10 | CDAE | null | COC(=O)c1cnn(Cc2ccc(Cl)cc2)c1N | true | CCC(C)C1CCC(CC2CCC(C)CC2)C1C | c1ccc(Cn2cccn2)cc1 | 265.7 | 68.5329 | 1.9536 | 5 | 1 |
Cc1nc(C(C)C)oc1CNC(=O)[C@H]1CC(=O)N(C)C1 | 615,154,125 | AADAWCWEEOQAFC-JTQLQIEISA-N | 279.34 | 1.201 | 0 | 10 | CDAE | null | Cc1nc(C(C)C)oc1CNC(=O)[C@H]1CC(=O)N(C)C1 | true | CC(C)C1CC(C)C(CCC(C)C2CC(C)C(C)C2)C1 | O=C1CC(C(=O)NCc2cnco2)CN1 | 279.34 | 72.9197 | 1.20092 | 4 | 1 |
CC[C@@H]1CCC[C@@H](NS(=O)(=O)c2[nH]ncc2CN)C1 | 226,669,572 | OKVDGUVLCSCEQS-MWLCHTKSSA-N | 286.401 | 1.116 | 0 | 10 | CDAE | null | CC[C@@H]1CCC[C@@H](NS(=O)(=O)c2[nH]ncc2CN)C1 | true | CCC1CCCC(CC(C)(C)C2CCCC2CC)C1 | O=S(=O)(NC1CCCCC1)c1ccn[nH]1 | 286.401 | 72.8376 | 1.1155 | 4 | 3 |
CN=c1nc(Cl)nc(N(C)[C@@H]2CCOCC[C@@H]2C)[nH]1 | 2,109,102,059 | FAJQZEWLZNQMGU-DTWKUNHWSA-N | 285.779 | 1.24 | 0 | 10 | CDAE | null | CN=c1nc(Cl)nc(N(C)[C@@H]2CCOCC[C@@H]2C)[nH]1 | true | CCC1CC(C)CC(C(C)C2CCCCCC2C)C1 | N=c1ncnc(NC2CCCOCC2)[nH]1 | 285.779 | 74.2877 | 1.2399 | 5 | 1 |
C/C=C/[C@H](O)C(=O)NC1CCC(C(=O)OC(C)(C)C)CC1 | 901,292,580 | UZFTVLWAHOHODU-KWGCBEMESA-N | 297.395 | 1.94 | 0 | 10 | CDAE | null | C/C=C/[C@H](O)C(=O)NC1CCC(C(=O)OC(C)(C)C)CC1 | true | CCCC(C)C(C)CC1CCC(C(C)CC(C)(C)C)CC1 | C1CCCCC1 | 297.395 | 80.5545 | 1.9401 | 4 | 2 |
CCC[C@H](COC)N(C)C(=O)C[C@@H]1CNC[C@@H]1C | 2,047,306,643 | DRNRHPKSWDPOFB-YNEHKIRRSA-N | 256.39 | 1.506 | 0 | 10 | CDAE | null | CCC[C@H](COC)N(C)C(=O)C[C@@H]1CNC[C@@H]1C | true | CCCC(CCC)C(C)C(C)CC1CCCC1C | C1CCNC1 | 256.39 | 73.4827 | 1.5055 | 3 | 1 |
CC(C)[C@H](CCN)CN1CC[C@H]2OCCN(C)[C@@H]2C1 | 2,129,048,737 | XMRWWUWRXDWKOB-RBSFLKMASA-N | 269.433 | 1.012 | 0 | 10 | CDAE | null | CC(C)[C@H](CCN)CN1CC[C@H]2OCCN(C)[C@@H]2C1 | true | CCCC(CC1CCC2CCCC(C)C2C1)C(C)C | C1CC2OCCNC2CN1 | 269.433 | 79.2144 | 1.0123 | 4 | 1 |
COCCNCc1nccnc1N(C)CC1(F)CC1 | 2,230,446,241 | PRMPTNUOIUGLHE-UHFFFAOYSA-N | 268.336 | 1.151 | 0 | 10 | CDAE | null | COCCNCc1nccnc1N(C)CC1(F)CC1 | true | CCCCCCC1CCCCC1C(C)CC1(C)CC1 | c1cnc(NCC2CC2)cn1 | 268.336 | 71.9577 | 1.1509 | 5 | 1 |
FC1(F)CNCC[C@H]1c1nc([C@@H]2CCCO2)no1 | 818,040,324 | GTIXWHKJHWJWJV-YUMQZZPRSA-N | 259.256 | 1.633 | 0 | 10 | CDAE | null | FC1(F)CNCC[C@H]1c1nc([C@@H]2CCCO2)no1 | true | CC1(C)CCCCC1C1CCC(C2CCCC2)C1 | C1COC(c2noc(C3CCNCC3)n2)C1 | 259.256 | 57.3997 | 1.6333 | 5 | 1 |
CCc1nn(C)cc1C(=O)Nc1ccccc1CCO | 2,156,234,238 | PKDLWECQQAZUCT-UHFFFAOYSA-N | 273.336 | 1.77 | 0 | 10 | CDAE | null | CCc1nn(C)cc1C(=O)Nc1ccccc1CCO | true | CCCC1CCCCC1CC(C)C1CC(C)CC1CC | O=C(Nc1ccccc1)c1cn[nH]c1 | 273.336 | 77.771 | 1.7696 | 4 | 2 |
C[C@@H](CC(=O)NCc1ccnc2ccccc12)NC(N)=O | 847,548,419 | OKOXYKIXEXWCRL-JTQLQIEISA-N | 286.335 | 1.298 | 0 | 10 | CDAE | null | C[C@@H](CC(=O)NCc1ccnc2ccccc12)NC(N)=O | true | CC(C)CC(C)CC(C)CCC1CCCC2CCCCC21 | c1ccc2ncccc2c1 | 286.335 | 80.3878 | 1.2979 | 3 | 3 |
O[C@@H](c1ccn(CC(F)F)n1)[C@H]1C[C@@H]2NCC[C@@H]21 | 2,313,515,500 | NIUPJYQWEWMFGU-WQWPXVFUSA-N | 257.284 | 1.18 | 0 | 10 | CDAE | null | O[C@@H](c1ccn(CC(F)F)n1)[C@H]1C[C@@H]2NCC[C@H]12 | false | CC(C)CC1CCC(C(C)C2CC3CCCC32)C1 | c1cc(CC2CC3NCCC23)n[nH]1 | 257.284 | 61.1955 | 1.1796 | 4 | 2 |
CN(C(=O)c1ccc(=N)[nH]c1)C1CSCCSC1 | 2,221,353,588 | HOPVXOSGVICQBQ-UHFFFAOYSA-N | 283.422 | 1.415 | 0 | 10 | CDAE | null | CN(C(=O)c1ccc(=N)[nH]c1)C1CSCCSC1 | true | CC1CCC(C(C)C(C)C2CCCCCC2)CC1 | N=c1ccc(C(=O)NC2CSCCSC2)c[nH]1 | 283.422 | 77.1789 | 1.41477 | 4 | 2 |
NC[C@@](Cc1ccnnc1)(C(=O)O)c1ccccc1 | 2,142,273,699 | SZNXMVJLGAVONO-CQSZACIVSA-N | 257.293 | 1 | 0 | 10 | CDAE | null | NC[C@@](Cc1ccnnc1)(C(=O)O)c1ccccc1 | true | CCC(CC1CCCCC1)(C(C)C)C1CCCCC1 | c1ccc(CCc2ccnnc2)cc1 | 257.293 | 70.5462 | 1.0004 | 4 | 2 |
CC(C)c1nnsc1CNC[C@H](C)C1CNC1 | 2,299,352,190 | WMKHKXSJXIHCEE-VIFPVBQESA-N | 254.403 | 1.607 | 0 | 10 | CDAE | null | CC(C)c1nnsc1CNC[C@H](C)C1CNC1 | true | CC(C)C1CCCC1CCCC(C)C1CCC1 | c1nnsc1CNCCC1CNC1 | 254.403 | 71.2284 | 1.6066 | 5 | 2 |
C[C@@H](CN=c1[nH]c(C(C)(C)C(=O)O)cs1)CN(C)C | 389,053,572 | HVYOFFQXBLQREM-VIFPVBQESA-N | 285.413 | 1.537 | 0 | 10 | CDAE | null | C[C@@H](CN=c1[nH]c(C(C)(C)C(=O)O)cs1)CN(C)C | true | CC(C)CC(C)CCC1CCC(C(C)(C)C(C)C)C1 | N=c1[nH]ccs1 | 285.413 | 77.4795 | 1.5368 | 4 | 2 |
Cn1cnc2ncnc([C@@](C)(O)c3cscn3)c21 | 2,259,049,286 | PCSYJWWTKQUHBO-NSHDSACASA-N | 261.31 | 1.076 | 0 | 10 | CDAE | null | Cn1cnc2ncnc([C@@](C)(O)c3cscn3)c21 | true | CC1CCC2CCCC(C(C)(C)C3CCCC3)C12 | c1nc(Cc2cscn2)c2[nH]cnc2n1 | 261.31 | 67.0908 | 1.0756 | 7 | 1 |
Cc1nn(C)c(C(=O)N[C@]2(C)CCC[C@H]2C(=O)O)c1Cl | 2,240,859,470 | CQMSKSQTCOPDLT-ISVAXAHUSA-N | 299.758 | 1.755 | 0 | 10 | CDAE | null | Cc1nn(C)c(C(=O)N[C@]2(C)CCC[C@H]2C(=O)O)c1Cl | true | CC(C)C1CCCC1(C)CC(C)C1C(C)CC(C)C1C | O=C(NC1CCCC1)c1ccn[nH]1 | 299.758 | 73.803 | 1.75512 | 4 | 2 |
CCc1cc(N(CCO)CC2CC2)nc(NC)n1 | 688,319,999 | KKIZLQKUDSRBNQ-UHFFFAOYSA-N | 250.346 | 1.289 | 0 | 10 | CDAE | null | CCc1cc(N(CCO)CC2CC2)nc(NC)n1 | true | CCCC(CC1CC1)C1CC(CC)CC(CC)C1 | c1cc(NCC2CC2)ncn1 | 250.346 | 72.9795 | 1.2894 | 5 | 2 |
CCCSC[C@@H](C)Nc1ncnc2c1nnn2C | 2,030,275,810 | TWDGMDKIWRWIHU-MRVPVSSYSA-N | 266.374 | 1.702 | 0 | 10 | CDAE | null | CCCSC[C@@H](C)Nc1ncnc2c1nnn2C | true | CCCCCC(C)CC1CCCC2C(C)CCC12 | c1ncc2nn[nH]c2n1 | 266.374 | 74.7997 | 1.7019 | 7 | 1 |
CC1(C)CN(CC(=O)NCCc2cccs2)CCO1 | 30,196,041 | JAODJMWTMGGFED-UHFFFAOYSA-N | 282.409 | 1.518 | 0 | 10 | CDAE | null | CC1(C)CN(CC(=O)NCCc2cccs2)CCO1 | true | CC(CCCC1CCCC1)CC1CCCC(C)(C)C1 | O=C(CN1CCOCC1)NCCc1cccs1 | 282.409 | 77.5037 | 1.5176 | 4 | 1 |
CC12CCC(NC(=O)C[C@](C)(N)C3CC3)(CC1)CO2 | 2,133,603,088 | IMVPDSMTECHVJU-SLTAFYQDSA-N | 266.385 | 1.722 | 0 | 10 | CDAE | null | CC12CCC(NC(=O)C[C@](C)(N)C3CC3)(CC1)CO2 | true | CC(CC12CCC(C)(CC1)CC2)CC(C)(C)C1CC1 | O=C(CCC1CC1)NC12CCC(CC1)OC2 | 266.385 | 73.6321 | 1.7218 | 3 | 2 |
COc1cnn(CCN(C)C)c1C(=O)[C@@H]1CC[C@H]1OC | 2,236,160,117 | BGISTCBHVHQVCV-GHMZBOCLSA-N | 281.356 | 1.061 | 0 | 10 | CDAE | null | COc1cnn(CCN(C)C)c1C(=O)[C@@H]1CC[C@H]1OC | true | CCC1CCC1C(C)C1C(CC)CCC1CCC(C)C | O=C(c1ccn[nH]1)C1CCC1 | 281.356 | 75.1845 | 1.061 | 6 | 0 |
COc1ccc([C@@H](NN)c2ccncc2OC)cc1F | 97,731,289 | MJQPZRRGUSHRJV-CQSZACIVSA-N | 277.299 | 1.791 | 0 | 10 | CDAE | null | COc1ccc([C@@H](NN)c2ccncc2OC)cc1F | true | CCC1CCC(C(CC)C2CCCCC2CC)CC1C | c1ccc(Cc2ccncc2)cc1 | 277.299 | 72.9071 | 1.7906 | 5 | 2 |
C[C@H](O)C12CCC(CC1)N2CCCCCC(=N)N | 2,035,839,434 | DLXPHUVEZWBROJ-DCBWTQNWSA-N | 253.39 | 1.861 | 0 | 10 | CDAE | null | C[C@H](O)C12CCC(CC1)N2CCCCCC(=N)N | true | CC(C)CCCCCC1C2CCC1(C(C)C)CC2 | C1CC2CCC1N2 | 253.39 | 73.7559 | 1.86057 | 3 | 3 |
CCc1sc(C(=O)NCC[C@]2(O)CCNC2)cc1C | 2,208,901,990 | OWOQSHDXQNGFAC-CQSZACIVSA-N | 282.409 | 1.463 | 0 | 10 | CDAE | null | CCc1sc(C(=O)NCC[C@]2(O)CCNC2)cc1C | true | CCC1CC(C(C)CCCC2(C)CCCC2)CC1C | O=C(NCCC1CCNC1)c1cccs1 | 282.409 | 77.8207 | 1.46322 | 4 | 3 |
Cc1csnc1CNC(=O)[C@]12CC[C@H]1CNC2 | 1,947,782,101 | PMKHUPWSIFSYQJ-CABZTGNLSA-N | 251.355 | 1.067 | 0 | 10 | CDAE | null | Cc1csnc1CNC(=O)[C@]12CC[C@H]1CNC2 | true | CC1CCCC1CCC(C)C12CCCC1CC2 | O=C(NCc1ccsn1)C12CCC1CNC2 | 251.355 | 66.7244 | 1.06732 | 4 | 2 |
CCOC[C@H](NC(=O)Cn1cccc1C(=O)O)C(C)C | 233,748,719 | PDNUANBYRNRROB-NSHDSACASA-N | 282.34 | 1.364 | 0 | 10 | CDAE | null | CCOC[C@H](NC(=O)Cn1cccc1C(=O)O)C(C)C | true | CCCCC(CC(C)CC1CCCC1C(C)C)C(C)C | c1cc[nH]c1 | 282.34 | 74.653 | 1.3636 | 4 | 2 |
COc1cc(C)cc([C@H](NN)C23CCN(CC2)C3)c1 | 1,902,642,144 | JQGPASDXGTVGGU-AWEZNQCLSA-N | 261.369 | 1.604 | 0 | 10 | CDAE | null | COc1cc(C)cc([C@H](NN)C23CCN(CC2)C3)c1 | true | CCC1CC(C)CC(C(CC)C23CCC(CC2)C3)C1 | c1ccc(CC23CCN(CC2)C3)cc1 | 261.369 | 75.9021 | 1.60382 | 4 | 2 |
CC1(C)COC[C@]1(O)[C@@H](N)C[C@@]12CC[C@@](C)(C1)OC2 | 1,885,016,161 | JHJQARDEQAAXJT-MXAVVETBSA-N | 269.385 | 1.451 | 0 | 10 | CDAE | null | CC1(C)COC[C@]1(O)[C@@H](N)C[C@@]12CC[C@@](C)(C1)OC2 | true | CC(CC12CCC(C)(CC1)C2)C1(C)CCCC1(C)C | C1CC(CCC23CCC(C2)OC3)CO1 | 269.385 | 72.7832 | 1.4505 | 4 | 2 |
Cc1cc(CN2C[C@@H](CN)OC(C)(C)C2)nnc1C | 2,129,274,725 | WZMPDHMICMKPFH-CYBMUJFWSA-N | 264.373 | 1.032 | 0 | 10 | CDAE | null | Cc1cc(CN2C[C@@H](CN)OC(C)(C)C2)nnc1C | true | CCC1CC(CC2CCC(C)C(C)C2)CC(C)(C)C1 | c1cnnc(CN2CCOCC2)c1 | 264.373 | 74.7894 | 1.03154 | 5 | 1 |
CNC(=O)CCCN(C)C[C@H]1CCC[C@@H](C(C)(F)F)N1 | 2,185,924,550 | OBKMMUYBJBJQAE-NEPJUHHUSA-N | 291.386 | 1.61 | 0 | 10 | CDAE | null | CNC(=O)CCCN(C)C[C@H]1CCC[C@@H](C(C)(F)F)N1 | true | CCC(C)CCCC(C)CC1CCCC(C(C)(C)C)C1 | C1CCNCC1 | 291.386 | 75.9814 | 1.6103 | 3 | 2 |
Cn1cnc(Cc2noc([C@H]3CCC[C@H](CN)C3)n2)n1 | 1,912,470,886 | JYGRXDGUNQNIJR-UWVGGRQHSA-N | 276.344 | 1.021 | 0 | 10 | CDAE | null | Cn1cnc(Cc2noc([C@H]3CCC[C@H](CN)C3)n2)n1 | true | CCC1CCCC(C2CCC(CC3CCC(C)C3)C2)C1 | c1nc(Cc2noc(C3CCCCC3)n2)n[nH]1 | 276.344 | 71.8604 | 1.0214 | 7 | 1 |
CN1C(=O)CCC[C@H]1C(=O)NCC[C@@H]1CC1(Cl)Cl | 912,827,093 | HURGSUMJKOCXMF-BDAKNGLRSA-N | 293.194 | 1.697 | 0 | 10 | CDAE | null | CN1C(=O)CCC[C@H]1C(=O)NCC[C@@H]1CC1(Cl)Cl | true | CC1CCCC(C(C)CCCC2CC2(C)C)C1C | O=C1CCCC(C(=O)NCCC2CC2)N1 | 293.194 | 70.5797 | 1.6974 | 2 | 1 |
C[C@H]1CC[C@@H](N(C)c2ccc(N)c(C(N)=O)c2)CO1 | 401,483,312 | OJYKHICYBUHZRW-GXSJLCMTSA-N | 263.341 | 1.371 | 0 | 10 | CDAE | null | C[C@H]1CC[C@@H](N(C)c2ccc(N)c(C(N)=O)c2)CO1 | true | CC1CCC(C(C)C2CCC(C)C(C(C)C)C2)CC1 | c1ccc(NC2CCCOC2)cc1 | 263.341 | 76.2113 | 1.3714 | 4 | 2 |
CC(C)CCNC(=O)[C@H](C)N1CCC(C)(C)[C@@H]1C(=O)O | 2,144,811,679 | HCUXXERGRCHKHY-RYUDHWBXSA-N | 284.4 | 1.722 | 0 | 10 | CDAE | null | CC(C)CCNC(=O)[C@H](C)N1CCC(C)(C)[C@@H]1C(=O)O | true | CC(C)CCCC(C)C(C)C1CCC(C)(C)C1C(C)C | C1CCNC1 | 284.4 | 78.4545 | 1.7223 | 3 | 2 |
O=C(O)C(F)(F)[C@@H]1CCN([C@@H]2CN[C@H]3CCC[C@H]32)C1 | 1,891,347,338 | MVQYQKCOOHZAGY-CHWFTXMASA-N | 274.311 | 1.169 | 0 | 10 | CDAE | null | O=C(O)C(F)(F)[C@@H]1CCN([C@@H]2CN[C@H]3CCC[C@H]32)C1 | true | CC(C)C(C)(C)C1CCC(C2CCC3CCCC32)C1 | C1CC2NCC(N3CCCC3)C2C1 | 274.311 | 65.1825 | 1.1687 | 3 | 2 |
COC[C@@](C)(N)CC(=O)N[C@H]1CCOC12CCCCC2 | 2,157,956,416 | VORXVRQWRAVOIV-JSGCOSHPSA-N | 284.4 | 1.348 | 0 | 10 | CDAE | null | COC[C@@](C)(N)CC(=O)N[C@H]1CCOC12CCCCC2 | true | CCCC(C)(C)CC(C)CC1CCCC12CCCCC2 | C1CCC2(CC1)CCCO2 | 284.4 | 77.4011 | 1.3483 | 4 | 2 |
COc1ccnc(C(=O)[C@H](O)[C@@]23CCC[C@H]2OCC3)c1 | 2,159,137,881 | NLUYUXFVFZPEGX-VHDGCEQUSA-N | 277.32 | 1.593 | 0 | 10 | CDAE | null | COc1ccnc(C(=O)[C@H](O)[C@@]23CCC[C@H]2OCC3)c1 | true | CCC1CCCC(C(C)C(C)C23CCCC2CCC3)C1 | O=C(CC12CCCC1OCC2)c1ccccn1 | 277.32 | 71.7673 | 1.593 | 5 | 1 |
O=C(CNCC(F)(F)F)N1CC[C@H]([C@@H]2CCCOC2)C1 | 2,153,046,332 | AMNLQUVRUYSMAD-WDEREUQCSA-N | 294.317 | 1.413 | 0 | 10 | CDAE | null | O=C(CNCC(F)(F)F)N1CC[C@H]([C@@H]2CCCOC2)C1 | true | CC(CCCC(C)(C)C)C1CCC(C2CCCCC2)C1 | C1COCC(C2CCNC2)C1 | 294.317 | 67.1547 | 1.4134 | 3 | 1 |
C[C@@H]1CN2CCC[C@H]2CN1c1nc(F)ncc1F | 2,067,046,564 | OJXQUAKCRQQZKX-BDAKNGLRSA-N | 254.284 | 1.428 | 0 | 10 | CDAE | null | C[C@@H]1CN2CCC[C@H]2CN1c1nc(F)ncc1F | true | CC1CCC(C)C(C2CC3CCCC3CC2C)C1 | c1cc(N2CCN3CCCC3C2)ncn1 | 254.284 | 63.351 | 1.4277 | 4 | 0 |
CN(C)c1nc(CN2CC[C@H]3C[C@H]2C(=O)N3C)cs1 | 2,335,670,546 | UPJRLYHSIRQXBN-QWRGUYRKSA-N | 280.397 | 1.014 | 0 | 10 | CDAE | null | CN(C)c1nc(CN2CC[C@H]3C[C@H]2C(=O)N3C)cs1 | true | CC(C)C1CCC(CC2CCC3CC2C(C)C3C)C1 | O=C1NC2CCN(Cc3cscn3)C1C2 | 280.397 | 76.431 | 1.0141 | 5 | 0 |
CCC1(C(=O)N2CC[C@@](C)(NC(=O)[C@H](C)COC)C2)CC1 | 1,459,397,344 | YQFIGUCDYHBSPN-IUODEOHRSA-N | 296.411 | 1.566 | 0 | 10 | CDAE | null | CCC1(C(=O)N2CC[C@@](C)(NC(=O)[C@H](C)COC)C2)CC1 | true | CCCC(C)C(C)CC1(C)CCC(C(C)C2(CC)CC2)C1 | O=C(C1CC1)N1CCCC1 | 296.411 | 80.7427 | 1.5663 | 3 | 1 |
C[C@@H]1CCC[C@H](C(=O)NC[C@@]2(C)CCCO2)[C@@H]1N | 227,517,869 | ZVDZXJWUDQUQFO-GFQSEFKGSA-N | 254.374 | 1.435 | 0 | 10 | CDAE | null | C[C@@H]1CCC[C@H](C(=O)NC[C@@]2(C)CCCO2)[C@@H]1N | true | CC1CCCC(C(C)CCC2(C)CCCC2)C1C | O=C(NCC1CCCO1)C1CCCCC1 | 254.374 | 71.0811 | 1.4352 | 3 | 2 |
COC(=O)C[C@@H]1CCCN1C(=O)c1cncc2nc[nH]c12 | 897,092,385 | GOHOXNDTOMMFIS-VIFPVBQESA-N | 288.307 | 1.126 | 0 | 10 | CDAE | null | COC(=O)C[C@@H]1CCCN1C(=O)c1cncc2nc[nH]c12 | true | CCC(C)CC1CCCC1C(C)C1CCCC2CCCC21 | O=C(c1cncc2nc[nH]c12)N1CCCC1 | 288.307 | 74.5802 | 1.1256 | 5 | 1 |
C[C@H](NC(=O)[C@@H](C)N(C)CCCO)[C@H]1C[C@H]2CC[C@H]1C2 | 440,948,147 | ADZVXYISMRZJAC-AIEDFZFUSA-N | 282.428 | 1.63 | 0 | 10 | CDAE | null | C[C@H](NC(=O)[C@@H](C)N(C)CCCO)[C@H]1C[C@H]2CC[C@H]1C2 | true | CCCCC(C)C(C)C(C)CC(C)C1CC2CCC1C2 | C1CC2CCC1C2 | 282.428 | 80.3375 | 1.63 | 3 | 2 |
CC(C)n1ncnc1Cn1ccnc1CNC(C)(C)C | 88,603,062 | PZFIQKWMQARNPY-UHFFFAOYSA-N | 276.388 | 1.992 | 0 | 10 | CDAE | null | CC(C)n1ncnc1Cn1ccnc1CNC(C)(C)C | true | CC(C)C1CCCC1CC1CCCC1CCC(C)(C)C | c1cn(Cc2ncn[nH]2)cn1 | 276.388 | 78.3287 | 1.9919 | 6 | 1 |
CCOC(=O)[C@H](NC)[C@@H](C)Oc1ccsc1C | 2,307,195,111 | YMVDRBHRBCUMRS-LDYMZIIASA-N | 257.355 | 1.975 | 0 | 10 | CDAE | null | CCOC(=O)[C@H](NC)[C@@H](C)Oc1ccsc1C | true | CCCC(C)C(CC)C(C)CC1CCCC1C | c1ccsc1 | 257.355 | 68.6267 | 1.97492 | 5 | 1 |
CCC1(CN(C)Cc2nc(C3CNC3)no2)CCC1 | 2,133,127,145 | NYFHRWMDPLLHGG-UHFFFAOYSA-N | 264.373 | 1.769 | 0 | 10 | CDAE | null | CCC1(CN(C)Cc2nc(C3CNC3)no2)CCC1 | true | CCC1(CC(C)CC2CCC(C3CCC3)C2)CCC1 | C1CC(CNCc2nc(C3CNC3)no2)C1 | 264.373 | 72.8177 | 1.7685 | 5 | 1 |
CN(CC(C)(C)F)C(=O)[C@](C)(N)CC(F)(F)F | 2,006,485,755 | NPEWFFNGSXMQHF-SECBINFHSA-N | 258.259 | 1.863 | 0 | 10 | CDAE | null | CN(CC(C)(C)F)C(=O)[C@](C)(N)CC(F)(F)F | true | CC(CC(C)(C)C)C(C)C(C)(C)CC(C)(C)C | 258.259 | 56.0884 | 1.8627 | 2 | 1 | |
COC(=O)[C@](C)(N)[C@@H](O)c1ccccc1C(F)(F)F | 2,121,966,949 | POLNMEIFODWMAL-GXSJLCMTSA-N | 277.242 | 1.629 | 0 | 10 | CDAE | null | COC(=O)[C@](C)(N)[C@@H](O)c1ccccc1C(F)(F)F | true | CCC(C)C(C)(C)C(C)C1CCCCC1C(C)(C)C | c1ccccc1 | 277.242 | 61.0122 | 1.6292 | 4 | 2 |
C[C@@H](CNCc1cn(CCCN)cn1)C(F)(F)F | 2,218,261,387 | PNDKRRYVHVFPGB-VIFPVBQESA-N | 264.295 | 1.52 | 0 | 10 | CDAE | null | C[C@@H](CNCc1cn(CCCN)cn1)C(F)(F)F | true | CCCCC1CCC(CCCC(C)C(C)(C)C)C1 | c1c[nH]cn1 | 264.295 | 62.8241 | 1.5199 | 4 | 2 |
Cc1nc(C2(OCCN)CC2)c(Br)[nH]1 | 2,242,333,281 | XZUQCRQNMSFQIC-UHFFFAOYSA-N | 260.135 | 1.445 | 0 | 10 | CDAE | null | Cc1nc(C2(OCCN)CC2)c(Br)[nH]1 | true | CCCCC1(C2CC(C)CC2C)CC1 | c1nc(C2CC2)c[nH]1 | 260.135 | 56.9431 | 1.44502 | 3 | 2 |
C[C@@H]1C[C@@](O)(c2ccc3c(c2)OCCO3)[C@@H](C)O1 | 384,861,222 | HECGKZUEZLIMOQ-RULNRJAQSA-N | 250.294 | 1.843 | 0 | 10 | CDAE | null | C[C@@H]1C[C@@](O)(c2ccc3c(c2)OCCO3)[C@@H](C)O1 | true | CC1CC(C)C(C)(C2CCC3CCCCC3C2)C1 | c1cc2c(cc1C1CCOC1)OCCO2 | 250.294 | 65.9548 | 1.8427 | 4 | 1 |
CO[C@@H]1C[C@@H]2C[C@H]1CN2[C@]1(C(=O)O)CC[C@H](C)SC1 | 2,345,863,021 | RSFYCGCMPBJZBX-ZXPJVPCYSA-N | 285.409 | 1.835 | 0 | 10 | CDAE | null | CO[C@@H]1C[C@@H]2C[C@H]1CN2[C@]1(C(=O)O)CC[C@H](C)SC1 | true | CCC1CC2CC1CC2C1(C(C)C)CCC(C)CC1 | C1CSCC(N2CC3CCC2C3)C1 | 285.409 | 75.5358 | 1.8345 | 4 | 1 |
CCCN(c1c(Cl)cccc1CN)[C@@H]1CC(=O)NC1=O | 2,171,192,217 | HEBKUXOCFNNKQE-LLVKDONJSA-N | 295.77 | 1.43 | 0 | 10 | CDAE | null | CCCN(c1c(Cl)cccc1CN)[C@@H]1CC(=O)NC1=O | true | CCCC(C1CC(C)CC1C)C1C(C)CCCC1CC | O=C1CC(Nc2ccccc2)C(=O)N1 | 295.77 | 78.5351 | 1.4302 | 4 | 2 |
COc1ncc([C@H](N)[C@@]2(O)CC[C@@H](C)OC2)cc1Cl | 2,340,067,507 | CUHCQBPVQHILEK-YDEJPDAXSA-N | 286.759 | 1.673 | 0 | 10 | CDAE | null | COc1ncc([C@H](N)[C@@]2(O)CC[C@@H](C)OC2)cc1Cl | true | CCC1CCC(C(C)C2(C)CCC(C)CC2)CC1C | c1cncc(CC2CCCOC2)c1 | 286.759 | 72.3252 | 1.6734 | 5 | 2 |
CNCc1c(N2CC[C@](C)(CO)C2)nc2ccccn12 | 394,623,358 | QVBNXVROHLYMNF-HNNXBMFYSA-N | 274.368 | 1.262 | 0 | 10 | CDAE | null | CNCc1c(N2CC[C@](C)(CO)C2)nc2ccccn12 | true | CCCC1C2CCCCC2CC1C1CCC(C)(CC)C1 | c1ccn2cc(N3CCCC3)nc2c1 | 274.368 | 79.9785 | 1.2624 | 5 | 2 |
NC[C@H]1CCCN1C(=O)c1c[nH]c2cc(N)ccc12 | 1,876,455,931 | JUWXQCFAWCJNNC-SNVBAGLBSA-N | 258.325 | 1.313 | 0 | 10 | CDAE | null | NC[C@H]1CCCN1C(=O)c1c[nH]c2cc(N)ccc12 | true | CCC1CCCC1C(C)C1CCC2CC(C)CCC21 | O=C(c1c[nH]c2ccccc12)N1CCCC1 | 258.325 | 75.824 | 1.3134 | 3 | 3 |
CN1C[C@@H](NC(=O)c2cc(O)ccc2O)C(C)(C)C1 | 722,296,754 | QFDRPJRHUMXDQR-GFCCVEGCSA-N | 264.325 | 1.168 | 0 | 10 | CDAE | null | CN1C[C@@H](NC(=O)c2cc(O)ccc2O)C(C)(C)C1 | true | CC1CCC(C)C(C(C)CC2CC(C)CC2(C)C)C1 | O=C(NC1CCNC1)c1ccccc1 | 264.325 | 72.3038 | 1.1678 | 4 | 3 |
Cn1nccc1[C@@H](N)C(=O)NC[C@@H]1C[C@H]1C1CCCC1 | 2,357,701,868 | OUPNOJMPMRKNQK-SGMGOOAPSA-N | 276.384 | 1.362 | 0 | 10 | CDAE | null | Cn1nccc1[C@@H](N)C(=O)NC[C@@H]1C[C@H]1C1CCCC1 | true | CC(CCC1CC1C1CCCC1)C(C)C1CCCC1C | O=C(Cc1ccn[nH]1)NCC1CC1C1CCCC1 | 276.384 | 76.7011 | 1.3624 | 4 | 2 |
CO[C@H](C1CC1)C(F)(F)CN[C@H]1CCN2CCC[C@@H]12 | 2,099,263,479 | SADIBXYCGHSUSK-RWMBFGLXSA-N | 274.355 | 1.873 | 0 | 10 | CDAE | null | CO[C@H](C1CC1)C(F)(F)CN[C@H]1CCN2CCC[C@@H]12 | true | CCC(C1CC1)C(C)(C)CCC1CCC2CCCC21 | C(CNC1CCN2CCCC12)CC1CC1 | 274.355 | 69.4707 | 1.873 | 3 | 1 |
CC(C)[C@H](CCN)CCC(=O)N1C[C@@H]2C[C@H]2[C@H]1CO | 1,905,537,587 | RVYVMXPNHPHGNV-IGQOVBAYSA-N | 268.401 | 1.227 | 0 | 10 | CDAE | null | CC(C)[C@H](CCN)CCC(=O)N1C[C@@H]2C[C@H]2[C@H]1CO | true | CCCC(CCC(C)C1CC2CC2C1CC)C(C)C | C1NCC2CC12 | 268.401 | 75.4172 | 1.2268 | 3 | 2 |
Cc1ccccc1[C@@H](O)CNC[C@H](O)COC(C)C | 843,072,897 | DSMDRQWNNROCBQ-ZFWWWQNUSA-N | 267.369 | 1.404 | 0 | 10 | CDAE | null | Cc1ccccc1[C@@H](O)CNC[C@H](O)COC(C)C | true | CC(C)CCC(C)CCCC(C)C1CCCCC1C | c1ccccc1 | 267.369 | 76.1033 | 1.40392 | 4 | 3 |
C[C@@](Cc1c[nH]ccc1=N)(OCCN)c1cccnc1 | 2,294,494,035 | JSIITGIEAVDTGZ-HNNXBMFYSA-N | 272.352 | 1.322 | 0 | 10 | CDAE | null | C[C@@](Cc1c[nH]ccc1=N)(OCCN)c1cccnc1 | true | CCCCC(C)(CC1CCCCC1C)C1CCCCC1 | N=c1cc[nH]cc1CCc1cccnc1 | 272.352 | 76.9468 | 1.32237 | 4 | 3 |
CC[C@H](C)N(CCO)C(=O)[C@@H]1NCCc2sccc21 | 1,879,589,995 | WMFPSZQSTBBVQT-GXFFZTMASA-N | 282.409 | 1.554 | 0 | 10 | CDAE | null | CC[C@H](C)N(CCO)C(=O)[C@@H]1NCCc2sccc21 | true | CCCC(C(C)CC)C(C)C1CCCC2CCCC21 | c1cc2c(s1)CCNC2 | 282.409 | 77.3185 | 1.5543 | 4 | 2 |
O=C([C@@H]1C[C@H]2[C@@H](C1)C2(F)F)[C@H](O)[C@H]1CCSC1 | 2,000,115,805 | LYSXVEHCYFAGHC-GENCIFFESA-N | 262.321 | 1.961 | 0 | 10 | CDAE | null | O=C([C@H]1C[C@@H]2[C@H](C1)C2(F)F)[C@H](O)[C@H]1CCSC1 | false | CC(C1CCCC1)C(C)C1CC2C(C1)C2(C)C | O=C(CC1CCSC1)C1CC2CC2C1 | 262.321 | 61.0968 | 1.9608 | 3 | 1 |
COc1ccc(NC(=O)c2ccc(CN)nc2)cc1O | 1,923,071,028 | DWRUVNWHGKNELK-UHFFFAOYSA-N | 273.292 | 1.507 | 0 | 10 | CDAE | null | COc1ccc(NC(=O)c2ccc(CN)nc2)cc1O | true | CCC1CCC(C(C)CC2CCC(CC)C(C)C2)CC1 | O=C(Nc1ccccc1)c1cccnc1 | 273.292 | 74.7404 | 1.5068 | 5 | 3 |
Cc1ccnc([C@H](N)[C@H]2CSCCN2C)c1F | 2,016,579,072 | ISOVFLWLLIGRIV-MWLCHTKSSA-N | 255.362 | 1.576 | 0 | 10 | CDAE | null | Cc1ccnc([C@H](N)[C@H]2CSCCN2C)c1F | true | CC1CCCC(C(C)C2CCCCC2C)C1C | c1ccc(CC2CSCCN2)nc1 | 255.362 | 69.6034 | 1.57612 | 4 | 1 |
Cc1nc(-c2cccc(NC(=O)N[C@H](C)CCO)c2)no1 | 152,937,759 | FLWYPPHBSDXCQZ-SECBINFHSA-N | 290.323 | 1.937 | 0 | 10 | CDAE | null | Cc1nc(-c2cccc(NC(=O)N[C@H](C)CCO)c2)no1 | true | CCCC(C)CC(C)CC1CCCC(C2CCC(C)C2)C1 | c1ccc(-c2ncon2)cc1 | 290.323 | 77.7902 | 1.93742 | 5 | 3 |
C[C@H]1CCC[C@](O)(CN2C(=O)c3ccncc3C2=O)C1 | 87,087,491 | QKQREHKGZLINGS-ZUZCIYMTSA-N | 274.32 | 1.619 | 0 | 10 | CDAE | null | C[C@H]1CCC[C@](O)(CN2C(=O)c3ccncc3C2=O)C1 | true | CC1CCCC(C)(CC2C(C)C3CCCCC3C2C)C1 | O=C1c2ccncc2C(=O)N1CC1CCCCC1 | 274.32 | 72.1858 | 1.6188 | 4 | 1 |
CCOC(=O)CCCN[C@H]1CCCC(F)(F)[C@H]1O | 2,041,932,945 | FHUHCGMWHQHZCW-ONGXEEELSA-N | 265.3 | 1.468 | 0 | 10 | CDAE | null | CCOC(=O)CCCN[C@H]1CCCC(F)(F)[C@H]1O | true | CCCC(C)CCCCC1CCCC(C)(C)C1C | C1CCCCC1 | 265.3 | 62.4625 | 1.468 | 4 | 2 |
NC[C@@H](c1cccs1)N1CC[C@@H](CN2CCOCC2)C1 | 2,170,234,594 | KYFLSRWCCQOLJR-KBPBESRZSA-N | 295.452 | 1.402 | 0 | 10 | CDAE | null | NC[C@@H](c1cccs1)N1CC[C@@H](CN2CCOCC2)C1 | true | CCC(C1CCCC1)C1CCC(CC2CCCCC2)C1 | c1csc(CN2CCC(CN3CCOCC3)C2)c1 | 295.452 | 83.0534 | 1.402 | 5 | 1 |
CCN(C1CCOCC1)[C@@H](CN)c1cc(C)ncn1 | 2,120,874,952 | IPLQBXDXQJNFOF-AWEZNQCLSA-N | 264.373 | 1.286 | 0 | 10 | CDAE | null | CCN(C1CCOCC1)[C@@H](CN)c1cc(C)ncn1 | true | CCC(C1CCCCC1)C(CC)C1CCCC(C)C1 | c1cc(CNC2CCOCC2)ncn1 | 264.373 | 74.7854 | 1.28572 | 5 | 1 |
CC1CCC(C)(CNC(=O)[C@@H](N)C2COC2)CC1 | 2,056,535,948 | LEDMECWFBGEADU-KHJSKFAYSA-N | 254.374 | 1.293 | 0 | 10 | CDAE | null | CC1CCC(C)(CNC(=O)[C@@H](N)C2COC2)CC1 | true | CC1CCC(C)(CCC(C)C(C)C2CCC2)CC1 | O=C(CC1COC1)NCC1CCCCC1 | 254.374 | 71.0331 | 1.2927 | 3 | 2 |
C[C@H](NS(=O)(=O)c1ccc(=N)[nH]c1)c1ccc(N)cc1 | 2,191,645,420 | SXIFUIMXQKQAGQ-VIFPVBQESA-N | 292.364 | 1.116 | 0 | 10 | CDAE | null | C[C@H](NS(=O)(=O)c1ccc(=N)[nH]c1)c1ccc(N)cc1 | true | CC1CCC(C(C)CC(C)(C)C2CCC(C)CC2)CC1 | N=c1ccc(S(=O)(=O)NCc2ccccc2)c[nH]1 | 292.364 | 76.2383 | 1.11587 | 4 | 4 |
COc1ccc(Cl)cc1C(=O)N1C[C@@H]2C[C@@H]2[C@@H]1C(=O)O | 2,153,238,414 | WLDSBAIIDQBYEB-QOSJWCAFSA-N | 295.722 | 1.894 | 0 | 10 | CDAE | null | COc1ccc(Cl)cc1C(=O)N1C[C@@H]2C[C@@H]2[C@@H]1C(=O)O | true | CCC1CCC(C)CC1C(C)C1CC2CC2C1C(C)C | O=C(c1ccccc1)N1CC2CC2C1 | 295.722 | 72.0613 | 1.8937 | 3 | 1 |
CSC[C@H](N)C(=O)N[C@@H]1[C@@H]2CCO[C@@H]2C12CCCC2 | 2,101,638,933 | WEDSNZVXKOAKSZ-YFKTTZPYSA-N | 284.425 | 1.141 | 0 | 10 | CDAE | null | CSC[C@H](N)C(=O)N[C@@H]1[C@@H]2CCO[C@@H]2C12CCCC2 | true | CCCC(C)C(C)CC1C2CCCC2C12CCCC2 | C1CCC2(C1)CC1CCOC12 | 284.425 | 77.0361 | 1.1406 | 4 | 2 |
CCc1ccc(S(=O)(=O)N(C)[C@@H]2COC[C@H]2F)s1 | 1,889,353,623 | AWNCHDNPXKRELW-NXEZZACHSA-N | 293.385 | 1.668 | 0 | 10 | CDAE | null | CCc1ccc(S(=O)(=O)N(C)[C@@H]2COC[C@H]2F)s1 | true | CCC1CCC(C(C)(C)C(C)C2CCCC2C)C1 | O=S(=O)(NC1CCOC1)c1cccs1 | 293.385 | 68.1488 | 1.6679 | 4 | 0 |
CC(C)(C)OC(=O)CC[C@@H](O)CN1CC[C@H]1C(C)(C)O | 2,191,157,670 | SWVFSHIYOVKUFL-NEPJUHHUSA-N | 287.4 | 1.314 | 0 | 10 | CDAE | null | CC(C)(C)OC(=O)CC[C@@H](O)CN1CC[C@H]1C(C)(C)O | true | CC(CCC(C)CC(C)(C)C)CC1CCC1C(C)(C)C | C1CNC1 | 287.4 | 77.3616 | 1.3144 | 5 | 2 |
C[C@]1(C(=O)N2CC[C@@H]3C[C@H](O)CC[C@H]32)CCC[C@@H]1N | 2,087,659,744 | GWQDKDMNCHDAPD-NTASLKFISA-N | 266.385 | 1.266 | 0 | 10 | CDAE | null | C[C@]1(C(=O)N2CC[C@@H]3C[C@H](O)CC[C@H]32)CCC[C@@H]1N | true | CC1CCC2C(CCC2C(C)C2(C)CCCC2C)C1 | O=C(C1CCCC1)N1CCC2CCCCC21 | 266.385 | 73.3992 | 1.2658 | 3 | 2 |
CNc1cccnc1C(=O)N1CC[C@H](OC(F)F)C1 | 2,230,647,215 | KORLDQLEVBUPMQ-QMMMGPOBSA-N | 271.267 | 1.577 | 0 | 10 | CDAE | null | CNc1cccnc1C(=O)N1CC[C@H](OC(F)F)C1 | true | CCC1CCCCC1C(C)C1CCC(CC(C)C)C1 | O=C(c1ccccn1)N1CCCC1 | 271.267 | 65.1812 | 1.577 | 4 | 1 |
OC[C@@]1(Cc2ccc(OC(F)(F)F)cc2)C[C@@H](O)CN1 | 688,687,203 | BDFALTZJCHYJLP-ZYHUDNBSSA-N | 291.269 | 1.213 | 0 | 10 | CDAE | null | OC[C@@]1(Cc2ccc(OC(F)(F)F)cc2)C[C@@H](O)CN1 | true | CCC1(CC2CCC(CC(C)(C)C)CC2)CCC(C)C1 | c1ccc(CC2CCCN2)cc1 | 291.269 | 65.2723 | 1.213 | 4 | 3 |
COc1nc(N(C)C[C@H]2[C@@H](C)C2(F)F)c(CCN)s1 | 2,097,310,052 | QGJRBIDVDGJOFW-SFYZADRCSA-N | 291.367 | 1.99 | 0 | 10 | CDAE | null | COc1nc(N(C)C[C@H]2[C@@H](C)C2(F)F)c(CCN)s1 | true | CCCC1CC(CC)CC1C(C)CC1C(C)C1(C)C | c1nc(NCC2CC2)cs1 | 291.367 | 72.2954 | 1.9903 | 5 | 1 |
C[C@H](C(=O)NC[C@@H]1CN(C(=O)CCCF)C[C@H]1C)C1CC1 | 1,406,872,966 | RBKADSAODBSCFH-MBNYWOFBSA-N | 298.402 | 1.993 | 0 | 10 | CDAE | null | C[C@H](C(=O)NC[C@@H]1CN(C(=O)CCCF)C[C@H]1C)C1CC1 | true | CCCCC(C)C1CC(C)C(CCC(C)C(C)C2CC2)C1 | O=C(CC1CC1)NCC1CCNC1 | 298.402 | 79.3407 | 1.9929 | 2 | 1 |
CC1(C)CC[C@](O)(CNc2cnn(C3COC3)c2)C1 | 2,278,936,869 | UFZSOCDUNNJKCQ-CQSZACIVSA-N | 265.357 | 1.808 | 0 | 10 | CDAE | null | CC1(C)CC[C@](O)(CNc2cnn(C3COC3)c2)C1 | true | CC1(C)CCC(C)(CCC2CCC(C3CCC3)C2)C1 | c1nn(C2COC2)cc1NCC1CCCC1 | 265.357 | 73.1545 | 1.8075 | 5 | 2 |
COc1ncc(C)cc1[C@@H](O)[C@@]1(C)COCCO1 | 2,078,515,119 | AJKCUUYEAKNBSR-DGCLKSJQSA-N | 253.298 | 1.238 | 0 | 10 | CDAE | null | COc1ncc(C)cc1[C@@H](O)[C@@]1(C)COCCO1 | true | CCC1CCC(C)CC1C(C)C1(C)CCCCC1 | c1cncc(CC2COCCO2)c1 | 253.298 | 65.6618 | 1.23752 | 5 | 1 |
CN(C)C(=O)c1ccc(N[C@@H]2C[C@@H]3NCC[C@@H]32)c(N)c1 | 2,191,591,885 | GAWCCMJKLIMNDR-LEWSCRJBSA-N | 274.368 | 1.133 | 0 | 10 | CDAE | null | CN(C)C(=O)c1ccc(N[C@@H]2C[C@@H]3NCC[C@@H]32)c(N)c1 | true | CC(C)C(C)C1CCC(CC2CC3CCCC32)C(C)C1 | c1ccc(NC2CC3NCCC32)cc1 | 274.368 | 80.7973 | 1.1329 | 4 | 3 |
CN(C)C[C@@H]1CN(c2nc(Cl)c(C=O)s2)CCO1 | 2,050,925,480 | IFYNBQNAMOHQHD-MRVPVSSYSA-N | 289.788 | 1.376 | 0 | 10 | CDAE | null | CN(C)C[C@@H]1CN(c2nc(Cl)c(C=O)s2)CCO1 | true | CCC1CC(C2CCCC(CC(C)C)C2)CC1C | c1csc(N2CCOCC2)n1 | 289.788 | 73.0185 | 1.3758 | 6 | 0 |
CCC[C@H](C)NC(=O)[C@H](C)NC[C@@H]1COC2CC1C2 | 2,226,352,152 | ANVOPLKUAUWMHU-RGLKLLMLSA-N | 268.401 | 1.694 | 0 | 10 | CDAE | null | CCC[C@H](C)NC(=O)[C@H](C)NC[C@@H]1COC2CC1C2 | true | CCCC(C)CC(C)C(C)CCC1CCC2CC1C2 | C1CC2CC(C2)O1 | 268.401 | 75.9314 | 1.6943 | 3 | 2 |
CC[C@@H](CN)CNS(=O)(=O)c1cccc(F)c1 | 1,948,694,481 | NKXQDEMJOBUUSA-VIFPVBQESA-N | 260.334 | 1.089 | 0 | 10 | CDAE | null | CC[C@@H](CN)CNS(=O)(=O)c1cccc(F)c1 | true | CCC(CC)CCC(C)(C)C1CCCC(C)C1 | c1ccccc1 | 260.334 | 64.4239 | 1.0889 | 3 | 2 |
CCOC(=O)[C@@]1(NC)CCC[C@@H](n2cc(F)cn2)C1 | 1,893,248,909 | FHTFSCQFUNVJBL-DGCLKSJQSA-N | 269.32 | 1.659 | 0 | 10 | CDAE | null | CCOC(=O)[C@@]1(NC)CCC[C@@H](n2cc(F)cn2)C1 | true | CCCC(C)C1(CC)CCCC(C2CCC(C)C2)C1 | c1cnn(C2CCCCC2)c1 | 269.32 | 68.1137 | 1.6586 | 5 | 1 |
CO[C@@H]1C[C@@H]2C[C@@H](NCc3c(C)nnn3C)[C@@H]2C1 | 2,070,307,461 | GOYAJKBFLAYRCP-DDHJBXDOSA-N | 250.346 | 1.027 | 0 | 10 | CDAE | null | CO[C@@H]1C[C@@H]2C[C@@H](NCc3c(C)nnn3C)[C@@H]2C1 | true | CCC1CC2CC(CCC3C(C)CCC3C)C2C1 | c1nn[nH]c1CNC1CC2CCCC21 | 250.346 | 67.9957 | 1.02662 | 5 | 1 |
C[C@@H]1OC[C@](CN)(N2CCc3cccc(F)c3C2)[C@@H]1C | 2,171,315,690 | HHDXEOXVDOZZPN-WQGACYEGSA-N | 278.371 | 1.936 | 0 | 10 | CDAE | null | C[C@@H]1OC[C@](CN)(N2CCc3cccc(F)c3C2)[C@@H]1C | true | CCC1(C2CCC3CCCC(C)C3C2)CCC(C)C1C | c1ccc2c(c1)CCN(C1CCOC1)C2 | 278.371 | 76.8774 | 1.9361 | 3 | 1 |
CCCC1CC(N[C@H](CC)CS(C)(=O)=O)(C(=O)O)C1 | 2,349,329,117 | CTKVHXAGSNLRNO-QWKFWESOSA-N | 291.413 | 1.433 | 0 | 10 | CDAE | null | CCCC1CC(N[C@H](CC)CS(C)(=O)=O)(C(=O)O)C1 | true | CCCC1CC(CC(CC)CC(C)(C)C)(C(C)C)C1 | C1CCC1 | 291.413 | 74.9243 | 1.4327 | 4 | 2 |
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