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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
COCCn1c(S)nnc1-c1cnn2c1CCCC2 | 2,126,926,940 | DKNNOEWWUYZTTA-UHFFFAOYSA-N | 279.369 | 1.413 | 0 | 10 | CDAE | null | COCCn1c(S)nnc1-c1cnn2c1CCCC2 | true | CCCCC1C(C)CCC1C1CCC2CCCCC21 | c1nnc(-c2cnn3c2CCCC3)[nH]1 | 279.369 | 73.309 | 1.413 | 7 | 1 |
CCCNC(=O)CN(CCC)C(=O)c1cnc(O)cc1C | 345,720,143 | MSENKUIGGUDYOC-UHFFFAOYSA-N | 293.367 | 1.474 | 0 | 10 | CDAE | null | CCCNC(=O)CN(CCC)C(=O)c1cnc(O)cc1C | true | CCCCC(C)CC(CCC)C(C)C1CCC(C)CC1C | c1ccncc1 | 293.367 | 80.134 | 1.47402 | 4 | 2 |
CC[C@H](CCCC(=O)O)NC(=O)COC(C)(C)C | 2,085,186,733 | MWBWGSQEUVNBNV-SNVBAGLBSA-N | 259.346 | 1.951 | 0 | 10 | CDAE | null | CC[C@H](CCCC(=O)O)NC(=O)COC(C)(C)C | true | CCC(CCCC(C)C)CC(C)CCC(C)(C)C | 259.346 | 69.4135 | 1.9512 | 3 | 2 | |
N[C@]1(c2cccc3c2S(=O)(=O)CC3)CCCOCC1 | 2,137,543,706 | LRUWGPMLBKSNQI-CQSZACIVSA-N | 281.377 | 1.371 | 0 | 10 | CDAE | null | N[C@]1(c2cccc3c2S(=O)(=O)CC3)CCCOCC1 | true | CC1(C)CCC2CCCC(C3(C)CCCCCC3)C21 | O=S1(=O)CCc2cccc(C3CCCOCC3)c21 | 281.377 | 72.7342 | 1.3709 | 4 | 1 |
O=S(=O)(CCC1CCC1)N1CCN[C@H]2CCCC[C@@H]21 | 388,425,589 | QPMIWINQOAXYAJ-KBPBESRZSA-N | 286.441 | 1.723 | 0 | 10 | CDAE | null | O=S(=O)(CCC1CCC1)N1CCN[C@H]2CCCC[C@@H]21 | true | CC(C)(CCC1CCC1)C1CCCC2CCCCC21 | O=S(=O)(CCC1CCC1)N1CCNC2CCCCC21 | 286.441 | 76.4975 | 1.7228 | 3 | 1 |
CC(C)(C)CN[C@@]1(C(=O)O)C[C@H]2CC[C@@H](N2)[C@@H]1F | 2,324,137,011 | CZVXTWSTHNSYBC-DNJQJEMRSA-N | 258.337 | 1.308 | 0 | 10 | CDAE | null | CC(C)(C)CN[C@@]1(C(=O)O)C[C@H]2CC[C@@H](N2)[C@@H]1F | true | CC(C)C1(CCC(C)(C)C)CC2CCC(C2)C1C | C1CC2CCC(C1)N2 | 258.337 | 67.2832 | 1.3079 | 3 | 3 |
Nc1ccc(Cl)c(F)c1N1C[C@H](CO)OCC12CC2 | 2,127,541,653 | FJIYXAGFZUEKSU-MRVPVSSYSA-N | 286.734 | 1.791 | 0 | 10 | CDAE | null | Nc1ccc(Cl)c(F)c1N1C[C@H](CO)OCC12CC2 | true | CCC1CCC2(CC2)C(C2C(C)CCC(C)C2C)C1 | c1ccc(N2CCOCC23CC3)cc1 | 286.734 | 71.9592 | 1.7914 | 4 | 2 |
Cc1nscc1[C@H](O)[C@@H](N)c1cccc2c1nnn2C | 1,918,224,617 | KYQIQORZEVKFPC-AAEUAGOBSA-N | 289.364 | 1.467 | 0 | 10 | CDAE | null | Cc1nscc1[C@H](O)[C@@H](N)c1cccc2c1nnn2C | true | CC1CCCC1C(C)C(C)C1CCCC2C(C)CCC21 | c1cc(CCc2cnsc2)c2nn[nH]c2c1 | 289.364 | 77.2482 | 1.46662 | 7 | 2 |
COC1CC(c2noc([C@@H](N)C(F)(F)F)n2)C1 | 1,950,568,967 | JDLZLQCSQXMAHF-JMMWHDCWSA-N | 251.208 | 1.524 | 0 | 10 | CDAE | null | COC1CC(c2noc([C@@H](N)C(F)(F)F)n2)C1 | true | CCC1CC(C2CCC(C(C)C(C)(C)C)C2)C1 | c1nc(C2CCC2)no1 | 251.208 | 50.0534 | 1.5241 | 5 | 1 |
COCCCNC[C@H](C)NC(=O)c1cc(C(C)C)nn1C | 1,716,459,090 | VBUUBUZNVLGWCN-LBPRGKRZSA-N | 296.415 | 1.288 | 0 | 10 | CDAE | null | COCCCNC[C@H](C)NC(=O)c1cc(C(C)C)nn1C | true | CCCCCCCC(C)CC(C)C1CC(C(C)C)CC1C | c1cn[nH]c1 | 296.415 | 83.5879 | 1.2879 | 5 | 2 |
C/C=C/C[C@@H](NC(=O)N1CCOC[C@H]1C(F)F)C(=O)O | 2,177,290,695 | FRYFECJVLSVFIS-ALCGYSGWSA-N | 292.282 | 1.081 | 0 | 10 | CDAE | null | C/C=C/C[C@@H](NC(=O)N1CCOC[C@H]1C(F)F)C(=O)O | true | CCCCC(CC(C)C1CCCCC1C(C)C)C(C)C | C1COCCN1 | 292.282 | 66.7035 | 1.0813 | 3 | 2 |
COCCC(=O)N(C)[C@H]1CCN(C(=O)[C@H](C)C2CCC2)C1 | 1,385,265,395 | IFDRCQZWZIHKHP-OCCSQVGLSA-N | 296.411 | 1.518 | 0 | 10 | CDAE | null | COCCC(=O)N(C)[C@H]1CCN(C(=O)[C@H](C)C2CCC2)C1 | true | CCCCC(C)C(C)C1CCC(C(C)C(C)C2CCC2)C1 | O=C(CC1CCC1)N1CCCC1 | 296.411 | 80.753 | 1.5184 | 3 | 0 |
C[C@H](CO)CC1CN(CCOc2ccc(CN)cc2)C1 | 2,238,727,906 | ZKSAJHUWTQCFFX-ZDUSSCGKSA-N | 278.396 | 1.474 | 0 | 10 | CDAE | null | C[C@H](CO)CC1CN(CCOc2ccc(CN)cc2)C1 | true | CCC(C)CC1CC(CCCC2CCC(CC)CC2)C1 | c1ccc(OCCN2CCC2)cc1 | 278.396 | 80.6252 | 1.4744 | 4 | 2 |
Cn1nncc1CCOC(=O)CCCC(F)(F)F | 893,765,018 | GRJSWRNEOIDRCJ-UHFFFAOYSA-N | 265.235 | 1.633 | 0 | 10 | CDAE | null | Cn1nncc1CCOC(=O)CCCC(F)(F)F | true | CC(CCCC1CCCC1C)CCCC(C)(C)C | c1c[nH]nn1 | 265.235 | 55.572 | 1.6334 | 5 | 0 |
C[C@@H]1C[C@H]1CCCCCS(=O)(=O)C[C@H](N)C(=O)O | 2,257,249,023 | VKEMOZCUUDNVTI-MXWKQRLJSA-N | 277.386 | 1.03 | 0 | 10 | CDAE | null | C[C@@H]1C[C@H]1CCCCCS(=O)(=O)C[C@H](N)C(=O)O | true | CC(C)C(C)CC(C)(C)CCCCCC1CC1C | C1CC1 | 277.386 | 70.004 | 1.0295 | 4 | 2 |
CO[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)[C@H]1CC[C@H](N)CC1 | 2,098,684,574 | ZSDUKTLTJUPPSV-WZNRFSEPSA-N | 266.385 | 1.672 | 0 | 10 | CDAE | null | CO[C@H]1C[C@H]2CC[C@@H](C1)N2C(=O)[C@H]1CC[C@H](N)CC1 | false | CCC1CC2CCC(C1)C2C(C)C1CCC(C)CC1 | O=C(C1CCCCC1)N1C2CCCC1CC2 | 266.385 | 73.6204 | 1.6723 | 3 | 1 |
CC(C)[C@H](NCC1(F)CCOCC1)C(=O)N(C)C | 2,222,416,590 | YYJOLVYDXNMIBF-NSHDSACASA-N | 260.353 | 1.208 | 0 | 10 | CDAE | null | CC(C)[C@H](NCC1(F)CCOCC1)C(=O)N(C)C | true | CC(C)C(C)C(CCC1(C)CCCCC1)C(C)C | C1CCOCC1 | 260.353 | 69.2147 | 1.2075 | 3 | 1 |
CC[C@@H]1SC[C@H](C(=O)O)N1C(=O)[C@H]1C[C@@H]1C(F)(F)F | 2,100,639,392 | SLDNLKYLSJPHNH-HSNKUXOKSA-N | 297.298 | 1.95 | 0 | 10 | CDAE | null | CC[C@@H]1SC[C@H](C(=O)O)N1C(=O)[C@H]1C[C@@H]1C(F)(F)F | true | CCC1CCC(C(C)C)C1C(C)C1CC1C(C)(C)C | O=C(C1CC1)N1CCSC1 | 297.298 | 62.4588 | 1.9495 | 3 | 1 |
C[C@@H](O)CNC(=O)c1cccc(Br)c1N | 82,697,425 | BXZGQSUWNDSQMV-ZCFIWIBFSA-N | 273.13 | 1.142 | 0 | 10 | CDAE | null | C[C@@H](O)CNC(=O)c1cccc(Br)c1N | true | CC(C)CCC(C)C1CCCC(C)C1C | c1ccccc1 | 273.13 | 62.5684 | 1.1419 | 3 | 3 |
Cc1cnnc([C@@H](OCC(=O)O)c2cn(C)nc2C)c1 | 2,292,720,425 | PWWHSLVJEUSFRK-ZDUSSCGKSA-N | 276.296 | 1.018 | 0 | 10 | CDAE | null | Cc1cnnc([C@@H](OCC(=O)O)c2cn(C)nc2C)c1 | true | CC(C)CCC(C1CCCC(C)C1)C1CC(C)CC1C | c1cnnc(Cc2cn[nH]c2)c1 | 276.296 | 70.1448 | 1.01754 | 6 | 1 |
CC(C)CCNC[C@H](C)N(C)C[C@@H]1C[C@@H]2OCC[C@H]2O1 | 2,163,191,315 | RIWBYOBIUIIYGV-JONQDZQNSA-N | 284.444 | 1.889 | 0 | 10 | CDAE | null | CC(C)CCNC[C@H](C)N(C)C[C@@H]1C[C@@H]2OCC[C@H]2O1 | true | CC(C)CCCCC(C)C(C)CC1CC2CCCC2C1 | C1CC2OCCC2O1 | 284.444 | 82.0517 | 1.8888 | 4 | 1 |
COC[C@@]1(C)CCCN(CC[C@H]2COCCN2)C1 | 2,072,111,584 | LUGHWAUZNYWTND-KBPBESRZSA-N | 256.39 | 1.113 | 0 | 10 | CDAE | null | COC[C@@]1(C)CCCN(CC[C@H]2COCCN2)C1 | true | CCCC1(C)CCCC(CCC2CCCCC2)C1 | C1CCN(CCC2COCCN2)CC1 | 256.39 | 72.8837 | 1.1134 | 4 | 1 |
CC[C@H](NC(=O)N1C[C@H]2CCN(C)[C@H]2C1)[C@H]1CCCO1 | 1,365,138,996 | HDKGWCLBWMWZKL-ZOBORPQBSA-N | 281.4 | 1.29 | 0 | 10 | CDAE | null | CC[C@H](NC(=O)N1C[C@H]2CCN(C)[C@H]2C1)[C@H]1CCCO1 | true | CCC(CC(C)C1CC2CCC(C)C2C1)C1CCCC1 | O=C(NCC1CCCO1)N1CC2CCNC2C1 | 281.4 | 77.6827 | 1.2895 | 3 | 1 |
Cc1nn(C)cc1C(=O)N1CCc2ccc(CN)cc21 | 2,189,922,116 | WFDQQLDWPDCOEK-UHFFFAOYSA-N | 270.336 | 1.39 | 0 | 10 | CDAE | null | Cc1nn(C)cc1C(=O)N1CCc2ccc(CN)cc21 | true | CCC1CCC2CCC(C(C)C3CC(C)CC3C)C2C1 | O=C(c1cn[nH]c1)N1CCc2ccccc21 | 270.336 | 77.6589 | 1.39012 | 4 | 1 |
C[C@]1(CO)CCCCN1C(=O)[C@H](N)C1C[C@H]2C[C@@H]2C1 | 2,115,554,976 | XFOAUKZQFGSTOA-NLRBGTRBSA-N | 266.385 | 1.123 | 0 | 10 | CDAE | null | C[C@]1(CO)CCCCN1C(=O)[C@H](N)C1C[C@H]2C[C@@H]2C1 | true | CCC1(C)CCCCC1C(C)C(C)C1CC2CC2C1 | O=C(CC1CC2CC2C1)N1CCCCC1 | 266.385 | 73.3512 | 1.1233 | 3 | 2 |
CC[C@H](CSC)N(C)C(=O)[C@@]12C[C@@H](N)C[C@@H]1C2 | 713,255,811 | NYJRJQQILLPTIW-XZUYRWCXSA-N | 256.415 | 1.714 | 0 | 10 | CDAE | null | CC[C@H](CSC)N(C)C(=O)[C@@]12C[C@@H](N)C[C@@H]1C2 | true | CCCC(CC)C(C)C(C)C12CC(C)CC1C2 | C1CC2CC2C1 | 256.415 | 72.9804 | 1.7138 | 3 | 1 |
COC(=O)/C=C\[C@@H](C)NC(=O)c1cccc(NC(N)=O)c1 | 1,558,833,610 | HMTCOJXUTVDOFL-ATJFRQLMSA-N | 291.307 | 1.025 | 0 | 10 | CDAE | null | COC(=O)/C=C\[C@@H](C)NC(=O)c1cccc(NC(N)=O)c1 | true | CCC(C)CCC(C)CC(C)C1CCCC(CC(C)C)C1 | c1ccccc1 | 291.307 | 77.7323 | 1.0247 | 4 | 3 |
COCC(COC)N1C[C@H](O)C[C@@H]2CCCC[C@H]21 | 2,253,823,011 | RARYFHWUVSIMQP-IACUBPJLSA-N | 257.374 | 1.273 | 0 | 10 | CDAE | null | COCC(COC)N1C[C@H](O)C[C@@H]2CCCC[C@H]21 | true | CCCC(CCC)C1CC(C)CC2CCCCC21 | C1CCC2NCCCC2C1 | 257.374 | 70.6158 | 1.2732 | 4 | 1 |
CCC[C@@H]1CCCN([C@](CN)(C(=O)O)C(C)C)C1 | 2,322,861,947 | KBRDNZYMCJHQHZ-OCCSQVGLSA-N | 256.39 | 1.937 | 0 | 10 | CDAE | null | CCC[C@@H]1CCCN([C@](CN)(C(=O)O)C(C)C)C1 | true | CCCC1CCCC(C(CC)(C(C)C)C(C)C)C1 | C1CCNCC1 | 256.39 | 73.4642 | 1.9366 | 3 | 2 |
C[C@H](CN1C[C@H]2COC[C@@]2(CN)C1)CC(C)(C)C | 2,219,030,994 | YXPMHDUQHOSHJV-KCQAQPDRSA-N | 254.418 | 1.966 | 0 | 10 | CDAE | null | C[C@H](CN1C[C@H]2COC[C@@]2(CN)C1)CC(C)(C)C | true | CCC12CCCC1CC(CC(C)CC(C)(C)C)C2 | C1NCC2COCC12 | 254.418 | 75.4724 | 1.9658 | 3 | 1 |
C[C@@H]1OC2(C(=O)N[C@](C)(CN)c3ccccc3)CC1C2 | 2,193,092,613 | LYDZPZYKUHJMMZ-RRFBRVDKSA-N | 274.364 | 1.544 | 0 | 10 | CDAE | null | C[C@@H]1OC2(C(=O)N[C@](C)(CN)c3ccccc3)CC1C2 | true | CCC(C)(CC(C)C12CC(C)C(C1)C2)C1CCCCC1 | O=C(NCc1ccccc1)C12CC(CO1)C2 | 274.364 | 76.9931 | 1.5442 | 3 | 2 |
O=C(O)C1=C(C(=O)NC2CC(F)(F)C2)CCCC1 | 697,442,150 | DLSYGODBYVOFTQ-UHFFFAOYSA-N | 259.252 | 1.856 | 0 | 10 | CDAE | null | O=C(O)C1=C(C(=O)NC2CC(F)(F)C2)CCCC1 | true | CC(C)C1CCCCC1C(C)CC1CC(C)(C)C1 | O=C(NC1CCC1)C1=CCCCC1 | 259.252 | 59.2415 | 1.8555 | 2 | 2 |
CN(C[C@@H]1CCCOCC1)[C@@]1(C(=O)O)CCC[C@@H]1N | 2,347,574,998 | IOHOTGUPTLYBGM-DYEKYZERSA-N | 270.373 | 1.07 | 0 | 10 | CDAE | null | CN(C[C@@H]1CCCOCC1)[C@@]1(C(=O)O)CCC[C@@H]1N | true | CC(C)C1(C(C)CC2CCCCCC2)CCCC1C | C1COCCC(CNC2CCCC2)C1 | 270.373 | 72.9832 | 1.0695 | 4 | 2 |
CCCNCc1cnc(C2(S(C)(=O)=O)CCC2)o1 | 2,047,888,085 | POOQNZOCFMGYKC-UHFFFAOYSA-N | 272.37 | 1.598 | 0 | 10 | CDAE | null | CCCNCc1cnc(C2(S(C)(=O)=O)CCC2)o1 | true | CCCCCC1CCC(C2(C(C)(C)C)CCC2)C1 | c1coc(C2CCC2)n1 | 272.37 | 68.8735 | 1.598 | 5 | 1 |
CN(C[C@@H]1C[C@@H]2COC[C@@H](C2)C1)C[C@H]1C[C@@H](O)C1 | 2,312,077,463 | GBWUVKLHQYSBLN-ABWMFPBJSA-N | 253.386 | 1.752 | 0 | 10 | CDAE | null | CN(C[C@@H]1C[C@@H]2COC[C@@H](C2)C1)C[C@H]1C[C@@H](O)C1 | true | CC1CC(CC(C)CC2CC3CCCC(C3)C2)C1 | C1CC(CNCC2CC3COCC(C2)C3)C1 | 253.386 | 71.3678 | 1.7518 | 3 | 1 |
N[C@@H](Cc1cnc[nH]1)C(=O)OC1CC2(CCCC2)C1 | 1,878,985,830 | FPVKYGLYUKAENH-LBPRGKRZSA-N | 263.341 | 1.546 | 0 | 10 | CDAE | null | N[C@@H](Cc1cnc[nH]1)C(=O)OC1CC2(CCCC2)C1 | true | CC(CC1CCCC1)C(C)CC1CC2(CCCC2)C1 | O=C(CCc1cnc[nH]1)OC1CC2(CCCC2)C1 | 263.341 | 70.2821 | 1.5455 | 4 | 2 |
COc1ccc(C(=O)[C@@]2(O)CCOC2(C)C)cn1 | 2,030,608,159 | DFSPOVFSMIPGOM-ZDUSSCGKSA-N | 251.282 | 1.203 | 0 | 10 | CDAE | null | COc1ccc(C(=O)[C@@]2(O)CCOC2(C)C)cn1 | true | CCC1CCC(C(C)C2(C)CCCC2(C)C)CC1 | O=C(c1cccnc1)C1CCOC1 | 251.282 | 64.7173 | 1.2029 | 5 | 1 |
CC(C)(O)C1CCC(N[C@H]2[C@@H]3CNC[C@H]2C3)CC1 | 2,258,333,265 | OXRROTBYSBYJPY-NRSZHIJWSA-N | 252.402 | 1.514 | 0 | 10 | CDAE | null | CC(C)(O)C1CCC(N[C@H]2[C@@H]3CNC[C@H]2C3)CC1 | true | CC(C)(C)C1CCC(CC2C3CCCC2C3)CC1 | C1CCC(NC2C3CNCC2C3)CC1 | 252.402 | 73.4342 | 1.5136 | 3 | 3 |
CN(CCCC(F)F)C(=O)c1csc(CCN)n1 | 2,047,773,197 | XRCWEHDAROOAHI-UHFFFAOYSA-N | 277.34 | 1.762 | 0 | 10 | CDAE | null | CN(CCCC(F)F)C(=O)c1csc(CCN)n1 | true | CCCC1CCC(C(C)C(C)CCCC(C)C)C1 | c1cscn1 | 277.34 | 67.0709 | 1.7616 | 4 | 1 |
COCc1nc(Cl)cc(O[C@@H]2CN[C@@H](C)C2)n1 | 2,012,626,756 | BUPRSYUKPNXGRT-YUMQZZPRSA-N | 257.721 | 1.406 | 0 | 10 | CDAE | null | COCc1nc(Cl)cc(O[C@@H]2CN[C@@H](C)C2)n1 | true | CCCC1CC(C)CC(CC2CCC(C)C2)C1 | c1cc(OC2CCNC2)ncn1 | 257.721 | 64.2527 | 1.4056 | 5 | 1 |
N=C(N)c1cccc(CSc2ncns2)n1 | 1,985,635,683 | YHLHKIQYUINROD-UHFFFAOYSA-N | 251.34 | 1.509 | 0 | 10 | CDAE | null | N=C(N)c1cccc(CSc2ncns2)n1 | true | CC(C)C1CCCC(CCC2CCCC2)C1 | c1ccc(CSc2ncns2)nc1 | 251.34 | 64.7231 | 1.50947 | 6 | 2 |
CN(CCCNC(=O)Cc1ccoc1)C(=O)c1ccon1 | 1,283,529,183 | PCZZFUTYJJULQY-UHFFFAOYSA-N | 291.307 | 1.089 | 0 | 10 | CDAE | null | CN(CCCNC(=O)Cc1ccoc1)C(=O)c1ccon1 | true | CC(CCCCC(C)C(C)C1CCCC1)CC1CCCC1 | O=C(Cc1ccoc1)NCCCNC(=O)c1ccon1 | 291.307 | 73.5022 | 1.0886 | 5 | 1 |
CCCc1cc(O)nc(S[C@H]2CN(C3CC3)C[C@H]2O)n1 | 2,156,937,842 | FVBIJYUGHOPZOM-NEPJUHHUSA-N | 295.408 | 1.434 | 0 | 10 | CDAE | null | CCCc1cc(O)nc(S[C@H]2CN(C3CC3)C[C@H]2O)n1 | true | CCCC1CC(C)CC(CC2CC(C3CC3)CC2C)C1 | c1cnc(SC2CCN(C3CC3)C2)nc1 | 295.408 | 77.9386 | 1.4343 | 6 | 2 |
C[C@@H](CC(=O)O)[C@H]1CCCN(c2ccnc(N(C)C)n2)C1 | 155,655,015 | YSNBJXOOGYZWFS-RYUDHWBXSA-N | 292.383 | 1.87 | 0 | 10 | CDAE | null | C[C@@H](CC(=O)O)[C@H]1CCCN(c2ccnc(N(C)C)n2)C1 | true | CC(C)CC(C)C1CCCC(C2CCCC(C(C)C)C2)C1 | c1cc(N2CCCCC2)ncn1 | 292.383 | 82.7128 | 1.8698 | 5 | 1 |
O[C@H](CNCC12CC(C(F)F)(CO1)C2)CC(F)(F)F | 2,266,235,471 | PWUHNRNCYPLUJB-WFRXLMHJSA-N | 289.244 | 1.704 | 0 | 10 | CDAE | null | O[C@H](CNCC12CC(C(F)F)(CO1)C2)CC(F)(F)F | true | CC(CCCC12CCC(C(C)C)(C1)C2)CC(C)(C)C | C1OC2CC1C2 | 289.244 | 55.9025 | 1.7036 | 3 | 2 |
CN(C(=O)[C@]1(N)[C@@H]2CCO[C@@H]2C1(C)C)C1CC=CC1 | 2,118,460,803 | GXCLINHFWKPRIN-TYNCELHUSA-N | 264.369 | 1.306 | 0 | 10 | CDAE | null | CN(C(=O)[C@]1(N)[C@@H]2CCO[C@@H]2C1(C)C)C1CC=CC1 | true | CC(C1CCCC1)C(C)C1(C)C2CCCC2C1(C)C | O=C(NC1CC=CC1)C1CC2OCCC21 | 264.369 | 73.4784 | 1.3058 | 3 | 1 |
NCCO[C@H](C[C@@H]1[C@@H]2CCOC[C@H]21)c1nccs1 | 2,262,810,480 | BIZFLTAJXZODRZ-IRCOFANPSA-N | 268.382 | 1.832 | 0 | 10 | CDAE | null | NCCO[C@H](C[C@@H]1[C@@H]2CCOC[C@H]21)c1nccs1 | true | CCCCC(CC1C2CCCCC21)C1CCCC1 | c1csc(CCC2C3CCOCC32)n1 | 268.382 | 70.3844 | 1.8321 | 5 | 1 |
Cn1nc(C(F)(F)F)c(CN)c1N1C[C@H](F)[C@H](F)C1 | 2,339,706,496 | CJWPWAUQJCPNJC-KNVOCYPGSA-N | 284.232 | 1.394 | 0 | 10 | CDAE | null | Cn1nc(C(F)(F)F)c(CN)c1N1C[C@@H](F)[C@@H](F)C1 | false | CCC1C(C2CC(C)C(C)C2)C(C)CC1C(C)(C)C | c1cc(N2CCCC2)[nH]n1 | 284.232 | 58.1064 | 1.3938 | 4 | 1 |
C[C@H](NC(=O)c1cn(C)c(O)n1)c1cccc(F)c1F | 1,361,771,520 | CAFSAHGXOFPVQT-ZETCQYMHSA-N | 281.262 | 1.895 | 0 | 10 | CDAE | null | C[C@H](NC(=O)c1cn(C)c(O)n1)c1cccc(F)c1F | true | CC1CC(C(C)CC(C)C2CCCC(C)C2C)CC1C | O=C(NCc1ccccc1)c1c[nH]cn1 | 281.262 | 67.112 | 1.8949 | 4 | 2 |
CCCN=c1cc(C)nc(CN2C[C@@H]3C[C@H]2[C@H]2C[C@@H]23)[nH]1 | 2,354,421,918 | DQHGZAMTWVPVKG-CRWXNKLISA-N | 272.396 | 1.869 | 0 | 10 | CDAE | null | CCCN=c1cc(C)nc(CN2C[C@@H]3C[C@H]2[C@H]2C[C@H]32)[nH]1 | false | CCCCC1CC(C)CC(CC2CC3CC2C2CC32)C1 | N=c1ccnc(CN2CC3CC2C2CC32)[nH]1 | 272.396 | 77.9477 | 1.86902 | 3 | 1 |
CCN(CCC1CC1)[C@]1(C(=O)O)COCC1(C)C | 2,323,912,177 | SWGYEEIDHFOUNC-AWEZNQCLSA-N | 255.358 | 1.988 | 0 | 10 | CDAE | null | CCN(CCC1CC1)[C@]1(C(=O)O)COCC1(C)C | true | CCC(CCC1CC1)C1(C(C)C)CCCC1(C)C | C(CC1CC1)NC1CCOC1 | 255.358 | 69.5548 | 1.9882 | 3 | 1 |
CC(C)NC(=O)[C@H]1CCCN1[C@@]1(C)CCC[C@]1(C)O | 2,113,297,843 | DOVZNQUQPPKQEJ-SNPRPXQTSA-N | 268.401 | 1.669 | 0 | 10 | CDAE | null | CC(C)NC(=O)[C@H]1CCCN1[C@@]1(C)CCC[C@]1(C)O | true | CC(C)CC(C)C1CCCC1C1(C)CCCC1(C)C | C1CCC(N2CCCC2)C1 | 268.401 | 75.8865 | 1.669 | 3 | 2 |
COC1(CC(=O)NC23CCC(C(=O)O)(CC2)C3)CCC1 | 2,184,953,056 | HUWHFKCFSLHOFZ-UHFFFAOYSA-N | 281.352 | 1.849 | 0 | 10 | CDAE | null | COC1(CC(=O)NC23CCC(C(=O)O)(CC2)C3)CCC1 | true | CCC1(CC(C)CC23CCC(C(C)C)(CC2)C3)CCC1 | O=C(CC1CCC1)NC12CCC(CC1)C2 | 281.352 | 72.2355 | 1.8493 | 3 | 2 |
CCc1nc(Cl)cc(N2C[C@@H]3CC[C@H](C2)N3)n1 | 1,999,307,135 | IMXMIUPVHAYJBV-DTORHVGOSA-N | 252.749 | 1.633 | 0 | 10 | CDAE | null | CCc1nc(Cl)cc(N2C[C@H]3CC[C@@H](C2)N3)n1 | false | CCC1CC(C)CC(C2CC3CCC(C3)C2)C1 | c1cc(N2CC3CCC(C2)N3)ncn1 | 252.749 | 68.5787 | 1.633 | 4 | 1 |
CC(C)C1(O)CN(C(=O)[C@H]2CC3(CCCC3)CCN2)C1 | 2,237,008,520 | RUMDVSMNCSVLFB-CYBMUJFWSA-N | 280.412 | 1.528 | 0 | 10 | CDAE | null | CC(C)C1(O)CN(C(=O)[C@H]2CC3(CCCC3)CCN2)C1 | true | CC(C1CCCC2(CCCC2)C1)C1CC(C)(C(C)C)C1 | O=C(C1CC2(CCCC2)CCN1)N1CCC1 | 280.412 | 78.2935 | 1.5281 | 3 | 2 |
O=C(O)c1cn([C@H]2CO[C@@H](C(F)(F)F)C2)cn1 | 2,013,102,775 | QJJLIUNABUIZGO-IYSWYEEDSA-N | 250.176 | 1.474 | 0 | 10 | CDAE | null | O=C(O)c1cn([C@H]2CO[C@@H](C(F)(F)F)C2)cn1 | true | CC(C)C1CCC(C2CCC(C(C)(C)C)C2)C1 | c1cn(C2CCOC2)cn1 | 250.176 | 48.6353 | 1.4736 | 4 | 1 |
COCC1(C(=O)NC2CN(C(=O)C3(C)CC=CC3)C2)CC1 | 1,582,060,298 | XRPYFUUGSOAFGR-UHFFFAOYSA-N | 292.379 | 1.096 | 0 | 10 | CDAE | null | COCC1(C(=O)NC2CN(C(=O)C3(C)CC=CC3)C2)CC1 | true | CCCC1(C(C)CC2CC(C(C)C3(C)CCCC3)C2)CC1 | O=C(NC1CN(C(=O)C2CC=CC2)C1)C1CC1 | 292.379 | 78.5347 | 1.0963 | 3 | 1 |
C[C@H](NCC1(O)CCOCC1)c1ccc(CN)cc1 | 2,130,992,175 | UIEQJODCKMWFKR-LBPRGKRZSA-N | 264.369 | 1.337 | 0 | 10 | CDAE | null | C[C@H](NCC1(O)CCOCC1)c1ccc(CN)cc1 | true | CCC1CCC(C(C)CCC2(C)CCCCC2)CC1 | c1ccc(CNCC2CCOCC2)cc1 | 264.369 | 75.7539 | 1.3374 | 4 | 3 |
COc1cc(C(=O)N2CC(P(C)(C)=O)C2)ccc1N | 2,270,646,615 | VFTXKDABBCGTAK-UHFFFAOYSA-N | 282.28 | 1.725 | 0 | 10 | CDAE | null | COc1cc(C(=O)N2CC(P(C)(C)=O)C2)ccc1N | true | CCC1CC(C(C)C2CC(C(C)(C)C)C2)CCC1C | O=C(c1ccccc1)N1CCC1 | 282.28 | 76.5524 | 1.7245 | 4 | 1 |
COC(=O)[C@]1(N)CCC[C@H](CS[C@@H]2CC[C@H]2O)C1 | 2,263,409,270 | QTNNMHQKASIQIX-WGBDABJCSA-N | 273.398 | 1.304 | 0 | 10 | CDAE | null | COC(=O)[C@]1(N)CCC[C@H](CS[C@@H]2CC[C@H]2O)C1 | true | CCC(C)C1(C)CCCC(CCC2CCC2C)C1 | C1CCC(CSC2CCC2)CC1 | 273.398 | 72.3792 | 1.3036 | 5 | 2 |
CC[C@H](C)CN(C)[C@H](CN)C1(OC)CCOCC1 | 2,034,024,047 | KMEACIUFNFDSAE-QWHCGFSZSA-N | 258.406 | 1.487 | 0 | 10 | CDAE | null | CC[C@H](C)CN(C)[C@H](CN)C1(OC)CCOCC1 | true | CCC(C)CC(C)C(CC)C1(CC)CCCCC1 | C1CCOCC1 | 258.406 | 74.7204 | 1.4872 | 4 | 1 |
CCN1CC[C@](CN)(N2CC[C@](F)(C(F)(F)F)C2)C1 | 2,102,781,511 | YKTFJUVMWZPRBN-GHMZBOCLSA-N | 283.313 | 1.386 | 0 | 10 | CDAE | null | CCN1CC[C@](CN)(N2CC[C@](F)(C(F)(F)F)C2)C1 | true | CCC1CCC(CC)(C2CCC(C)(C(C)(C)C)C2)C1 | C1CCN(C2CCNC2)C1 | 283.313 | 64.6004 | 1.3858 | 3 | 1 |
NCCCNC(=O)NCc1nc2ccccc2n1C1CC1 | 418,033,256 | VKQLBRCDFSOSKM-UHFFFAOYSA-N | 287.367 | 1.519 | 0 | 10 | CDAE | null | NCCCNC(=O)NCc1nc2ccccc2n1C1CC1 | true | CCCCCC(C)CCC1CC2CCCCC2C1C1CC1 | c1ccc2c(c1)ncn2C1CC1 | 287.367 | 81.9138 | 1.5192 | 4 | 3 |
COc1cc(OC)c([C@@H](O)[C@H]2COCCN2)cc1Cl | 2,270,381,454 | HZFOKAVEVBGDCA-ZWNOBZJWSA-N | 287.743 | 1.379 | 0 | 10 | CDAE | null | COc1cc(OC)c([C@@H](O)[C@H]2COCCN2)cc1Cl | true | CCC1CC(CC)C(C(C)C2CCCCC2)CC1C | c1ccc(CC2COCCN2)cc1 | 287.743 | 72.1255 | 1.379 | 5 | 2 |
Cc1c(CN2CCC23CNC3)c(Br)nn1C | 1,987,716,897 | CRKJARGIUMEUPJ-UHFFFAOYSA-N | 285.189 | 1.039 | 0 | 10 | CDAE | null | Cc1c(CN2CCC23CNC3)c(Br)nn1C | true | CC1CC(C)C(CC2CCC23CCC3)C1C | c1n[nH]cc1CN1CCC12CNC2 | 285.189 | 66.2727 | 1.03872 | 4 | 1 |
NCCO[C@H](c1csnn1)c1cccc(F)c1F | 2,262,640,959 | GKEUAQYFWVVKHP-NSHDSACASA-N | 271.292 | 1.881 | 0 | 10 | CDAE | null | NCCO[C@H](c1csnn1)c1cccc(F)c1F | true | CCCCC(C1CCCC1)C1CCCC(C)C1C | c1ccc(Cc2csnn2)cc1 | 271.292 | 63.1164 | 1.881 | 5 | 1 |
Cc1ccccc1SCC(=O)N=[S@@]1(=O)CC[C@@H](N)C1 | 2,098,128,338 | JCFVCCHTCAFYNH-NSPYISDASA-N | 298.433 | 1.813 | 0 | 10 | CDAE | null | Cc1ccccc1SCC(=O)N=[S@@]1(=O)CC[C@@H](N)C1 | true | CC(CCC1CCCCC1C)CC1(C)CCC(C)C1 | O=C(CSc1ccccc1)N=S1(=O)CCCC1 | 298.433 | 79.8068 | 1.81272 | 4 | 1 |
COC[C@]1(C)C[C@H](N)CN1c1cn(C(F)(F)F)cn1 | 2,340,031,751 | RNHADJNTDXVBQR-WPRPVWTQSA-N | 278.278 | 1.302 | 0 | 10 | CDAE | null | COC[C@]1(C)C[C@H](N)CN1c1cn(C(F)(F)F)cn1 | true | CCCC1(C)CC(C)CC1C1CCC(C(C)(C)C)C1 | c1nc(N2CCCC2)c[nH]1 | 278.278 | 63.7444 | 1.3019 | 5 | 1 |
CN(CCc1cccs1)C(=O)[C@H](N)C[C@@H]1CCCO1 | 1,926,566,587 | YEINRJAXPRBXJQ-WCQYABFASA-N | 282.409 | 1.645 | 0 | 10 | CDAE | null | CN(CCc1cccs1)C(=O)[C@H](N)C[C@@H]1CCCO1 | true | CC(CCC1CCCC1)C(C)C(C)CC1CCCC1 | O=C(CCC1CCCO1)NCCc1cccs1 | 282.409 | 77.2264 | 1.6454 | 4 | 1 |
CCN=c1[nH]cc(C(=O)N[C@@H]2CC[C@@H]3C[C@H]32)s1 | 1,963,285,317 | BRZJJVCCZHVHOT-IWSPIJDZSA-N | 251.355 | 1.525 | 0 | 10 | CDAE | null | CCN=c1[nH]cc(C(=O)N[C@@H]2CC[C@@H]3C[C@H]32)s1 | true | CCCC1CCC(C(C)CC2CCC3CC23)C1 | N=c1[nH]cc(C(=O)NC2CCC3CC32)s1 | 251.355 | 66.8589 | 1.5251 | 3 | 2 |
CCN=c1nc(-c2nnc([C@H]3CCOC3)s2)s[nH]1 | 2,084,280,680 | SVASQRATJDYYIO-LURJTMIESA-N | 283.382 | 1.414 | 0 | 10 | CDAE | null | CCN=c1nc(-c2nnc([C@H]3CCOC3)s2)s[nH]1 | true | CCCC1CCC(C2CCC(C3CCCC3)C2)C1 | N=c1nc(-c2nnc(C3CCOC3)s2)s[nH]1 | 283.382 | 69.6487 | 1.4142 | 7 | 1 |
CCN(CCCN1CCCC1)c1nccnc1F | 858,511,300 | XPDALPOEVBVZQZ-UHFFFAOYSA-N | 252.337 | 1.928 | 0 | 10 | CDAE | null | CCN(CCCN1CCCC1)c1nccnc1F | true | CCC(CCCC1CCCC1)C1CCCCC1C | c1cnc(NCCCN2CCCC2)cn1 | 252.337 | 70.168 | 1.9279 | 4 | 0 |
Cc1ccc(CCC(=O)O[C@@H]2CCS(=O)(=O)C2)cc1 | 73,194,262 | XKESYSLCKQETNG-CYBMUJFWSA-N | 282.361 | 1.658 | 0 | 10 | CDAE | null | Cc1ccc(CCC(=O)O[C@@H]2CCS(=O)(=O)C2)cc1 | true | CC1CCC(CCC(C)CC2CCC(C)(C)C2)CC1 | O=C(CCc1ccccc1)OC1CCS(=O)(=O)C1 | 282.361 | 72.6508 | 1.65792 | 4 | 0 |
CCN(CC)C[C@H](O)CN1C[C@@]2(C)C[C@]2(COC)C1 | 2,109,180,453 | ZYUPMOPBRAPTFA-RRFJBIMHSA-N | 270.417 | 1.048 | 0 | 10 | CDAE | null | CCN(CC)C[C@H](O)CN1C[C@@]2(C)C[C@]2(COC)C1 | true | CCCC12CC(CC(C)CC(CC)CC)CC1(C)C2 | C1NCC2CC12 | 270.417 | 77.2678 | 1.0475 | 4 | 1 |
Cc1cc(C(F)(F)F)nc(N(C)C[C@@H]2CCCN2)n1 | 1,964,664,275 | BZXOBVIAMRFNPH-VIFPVBQESA-N | 274.29 | 1.992 | 0 | 10 | CDAE | null | Cc1cc(C(F)(F)F)nc(N(C)C[C@@H]2CCCN2)n1 | true | CC1CC(C(C)CC2CCCC2)CC(C(C)(C)C)C1 | c1cnc(NCC2CCCN2)nc1 | 274.29 | 66.0657 | 1.99202 | 4 | 1 |
CO[C@@H]1C[C@]2(C(=O)NC[C@H](O)c3ccsc3)C[C@H]12 | 2,039,705,885 | HWAUGCIKFBEFLY-LSCVPOLPSA-N | 267.35 | 1.323 | 0 | 10 | CDAE | null | CO[C@@H]1C[C@]2(C(=O)NC[C@H](O)c3ccsc3)C[C@H]12 | true | CCC1CC2(C(C)CCC(C)C3CCCC3)CC12 | O=C(NCCc1ccsc1)C12CCC1C2 | 267.35 | 68.2425 | 1.3227 | 4 | 2 |
O=C(CCCCO)N(CC1CCOCC1)C1CCC1 | 1,963,866,014 | IXYWVZDWWDJKOU-UHFFFAOYSA-N | 269.385 | 1.957 | 0 | 10 | CDAE | null | O=C(CCCCO)N(CC1CCOCC1)C1CCC1 | true | CCCCCC(C)C(CC1CCCCC1)C1CCC1 | C1CC(NCC2CCOCC2)C1 | 269.385 | 73.8318 | 1.9567 | 3 | 1 |
NC[C@@H]1[C@@H](C(=O)NC2CC(=C3CCC3)C2)C1(F)F | 2,061,218,118 | UKBZZXVEYRZWMH-MNOVXSKESA-N | 256.296 | 1.586 | 0 | 10 | CDAE | null | NC[C@@H]1[C@@H](C(=O)NC2CC(=C3CCC3)C2)C1(F)F | true | CCC1C(C(C)CC2CC(C3CCC3)C2)C1(C)C | O=C(NC1CC(=C2CCC2)C1)C1CC1 | 256.296 | 63.0231 | 1.5855 | 2 | 2 |
CC(C)(C)N(CC(F)(F)F)C(=O)CC(=N)NO | 2,003,869,520 | YDFCRZXHOPFCJL-UHFFFAOYSA-N | 255.24 | 1.522 | 0 | 10 | CDAE | null | CC(C)(C)N(CC(F)(F)F)C(=O)CC(=N)NO | true | CCC(C)CC(C)C(CC(C)(C)C)C(C)(C)C | 255.24 | 54.7869 | 1.52197 | 3 | 3 | |
CN(CC1(C)CC1)[C@@]1(C(=O)O)C[C@H]2CC[C@H]1CN2 | 2,322,979,995 | QBFJEWJJSSQICL-WDMOLILDSA-N | 252.358 | 1.314 | 0 | 10 | CDAE | null | CN(CC1(C)CC1)[C@@]1(C(=O)O)C[C@H]2CC[C@H]1CN2 | true | CC(C)C1(C(C)CC2(C)CC2)CC2CCC1CC2 | C1CC1CNC1CC2CCC1CN2 | 252.358 | 69.4695 | 1.3136 | 3 | 2 |
CCn1cnnc1CN[C@@H](C)C1CCC(N)CC1 | 2,027,939,199 | HOCKEBNOAHMAIW-UNXYVOJBSA-N | 251.378 | 1.294 | 0 | 10 | CDAE | null | CCn1cnnc1CN[C@@H](C)C1CCC(N)CC1 | true | CCC1CCCC1CCC(C)C1CCC(C)CC1 | c1nnc(CNCC2CCCCC2)[nH]1 | 251.378 | 71.9311 | 1.2936 | 5 | 2 |
CN(CCCNC(=O)Cc1ncc[nH]1)C(=O)CC1(C)CC1 | 1,743,672,216 | BDCQBFBPENMGFM-UHFFFAOYSA-N | 292.383 | 1.107 | 0 | 10 | CDAE | null | CN(CCCNC(=O)Cc1ncc[nH]1)C(=O)CC1(C)CC1 | true | CC(CCCCC(C)C(C)CC1(C)CC1)CC1CCCC1 | O=C(Cc1ncc[nH]1)NCCCNC(=O)CC1CC1 | 292.383 | 79.5134 | 1.1071 | 3 | 2 |
O[C@H](c1cc(F)ncc1F)[C@H]1CC(F)(F)CCN1 | 2,075,674,218 | PMKPWQNYBGRBFJ-PSASIEDQSA-N | 264.222 | 1.781 | 0 | 10 | CDAE | null | O[C@H](c1cc(F)ncc1F)[C@H]1CC(F)(F)CCN1 | true | CC1CCC(C)C(C(C)C2CCCC(C)(C)C2)C1 | c1cc(CC2CCCCN2)ccn1 | 264.222 | 55.0845 | 1.7805 | 3 | 2 |
NC(=O)C1CCC(N[C@@H]2CO[C@@H](C(F)(F)F)C2)CC1 | 2,129,108,144 | YTHVLKHACRWGBN-HORUIINNSA-N | 280.29 | 1.34 | 0 | 10 | CDAE | null | NC(=O)C1CCC(N[C@@H]2CO[C@@H](C(F)(F)F)C2)CC1 | true | CC(C)C1CCC(CC2CCC(C(C)(C)C)C2)CC1 | C1CCC(NC2CCOC2)CC1 | 280.29 | 62.2761 | 1.3399 | 3 | 2 |
NCc1cccc([C@H](O)CN2CC3(F)CC2C3)c1 | 2,048,730,597 | BTVPSEYABOLIRQ-ROKHWSDSSA-N | 250.317 | 1.365 | 0 | 10 | CDAE | null | NCc1cccc([C@H](O)CN2CC3(F)CC2C3)c1 | true | CCC1CCCC(C(C)CC2CC3(C)CC2C3)C1 | c1ccc(CCN2CC3CC2C3)cc1 | 250.317 | 67.7272 | 1.365 | 3 | 2 |
CCC[C@@]1(N2CCCCS2(=O)=O)CCCNC1 | 1,995,973,038 | QQAHUJUUYOGMSJ-GFCCVEGCSA-N | 260.403 | 1.334 | 0 | 10 | CDAE | null | CCC[C@@]1(N2CCCCS2(=O)=O)CCCNC1 | true | CCCC1(C2CCCCC2(C)C)CCCCC1 | O=S1(=O)CCCCN1C1CCCNC1 | 260.403 | 69.4695 | 1.3343 | 3 | 1 |
CN[C@@H](COCc1nnc(COC)s1)C(C)C | 2,302,508,253 | CHCFDSZTMUFSDY-VIFPVBQESA-N | 259.375 | 1.445 | 0 | 10 | CDAE | null | CN[C@@H](COCc1nnc(COC)s1)C(C)C | true | CCCC1CCC(CCCC(CC)C(C)C)C1 | c1nncs1 | 259.375 | 67.9637 | 1.4451 | 6 | 1 |
FC(F)[C@H](NC[C@@H]1C[C@H]2OCC[C@@H]2N1)C1CCCC1 | 2,139,266,940 | OVCGONLERKZHGU-WUHRBBMRSA-N | 274.355 | 1.919 | 0 | 10 | CDAE | null | FC(F)[C@H](NC[C@@H]1C[C@H]2OCC[C@@H]2N1)C1CCCC1 | true | CC(C)C(CCC1CC2CCCC2C1)C1CCCC1 | C1CCC(CNCC2CC3OCCC3N2)C1 | 274.355 | 69.4384 | 1.9193 | 3 | 2 |
Cc1cc(NC(=O)[C@@H]2CNC(=O)C2)ncc1Cl | 2,022,154,824 | CXYQXUMGWSIXRB-ZETCQYMHSA-N | 253.689 | 1.118 | 0 | 10 | CDAE | null | Cc1cc(NC(=O)[C@@H]2CNC(=O)C2)ncc1Cl | true | CC1CCC(C(C)CC2CCC(C)C(C)C2)C1 | O=C1CC(C(=O)Nc2ccccn2)CN1 | 253.689 | 63.7304 | 1.11802 | 3 | 2 |
C[C@@H](N)c1ncn(Cc2nc(C(C)(C)C)ns2)n1 | 2,041,025,023 | RQZIWCSLILCXQU-SSDOTTSWSA-N | 266.374 | 1.495 | 0 | 10 | CDAE | null | C[C@@H](N)c1ncn(Cc2nc(C(C)(C)C)ns2)n1 | true | CC(C)C1CCC(CC2CCC(C(C)(C)C)C2)C1 | c1nsc(Cn2cncn2)n1 | 266.374 | 70.3354 | 1.4951 | 7 | 1 |
Cc1cc(NN)c2scc(S(C)(=O)=O)c2n1 | 2,244,993,815 | QYTAVJUXKHKGJX-UHFFFAOYSA-N | 257.34 | 1.294 | 0 | 10 | CDAE | null | Cc1cc(NN)c2scc(S(C)(=O)=O)c2n1 | true | CCC1CC(C)CC2C1CCC2C(C)(C)C | c1cnc2ccsc2c1 | 257.34 | 65.2769 | 1.29382 | 6 | 2 |
CC[C@@H](c1cccc(C)n1)N1CC[C@](O)(CC(=O)O)C1 | 2,182,549,338 | BNFXTWCJPFQNJD-ZFWWWQNUSA-N | 278.352 | 1.753 | 0 | 10 | CDAE | null | CC[C@@H](c1cccc(C)n1)N1CC[C@](O)(CC(=O)O)C1 | true | CCC(C1CCCC(C)C1)C1CCC(C)(CC(C)C)C1 | c1ccc(CN2CCCC2)nc1 | 278.352 | 75.3986 | 1.75262 | 4 | 2 |
COc1c(C(=O)[C@]2(O)C[C@H]3CCCC[C@H]32)cnn1C | 2,112,524,178 | DAOLXQZHWFMUNE-UDZFHETQSA-N | 264.325 | 1.553 | 0 | 10 | CDAE | null | COc1c(C(=O)[C@]2(O)C[C@H]3CCCC[C@H]32)cnn1C | true | CCC1C(C)CCC1C(C)C1(C)CC2CCCCC21 | O=C(c1cn[nH]c1)C1CC2CCCCC21 | 264.325 | 69.1053 | 1.5526 | 5 | 1 |
N[C@@H](C[C@]12COC[C@H](C1)C2)[C@@H]1CC12CCOCC2 | 2,220,752,754 | NDSKEWHRKAGBFF-XDQVBPFNSA-N | 251.37 | 1.947 | 0 | 10 | CDAE | null | N[C@@H](C[C@]12COC[C@H](C1)C2)[C@@H]1CC12CCOCC2 | true | CC(CC12CCCC(C1)C2)C1CC12CCCCC2 | C1CC2(CCO1)CC2CCC12COCC(C1)C2 | 251.37 | 69.1614 | 1.9471 | 3 | 1 |
C[C@H]1NCC[C@]1(O)C(=O)c1ccc(C(F)F)cc1 | 2,035,926,716 | IQKIMGLYLIRXIO-AMIZOPFISA-N | 255.264 | 1.92 | 0 | 10 | CDAE | null | C[C@H]1NCC[C@]1(O)C(=O)c1ccc(C(F)F)cc1 | true | CC(C)C1CCC(C(C)C2(C)CCCC2C)CC1 | O=C(c1ccccc1)C1CCNC1 | 255.264 | 62.761 | 1.9198 | 3 | 2 |
CCCN(C[C@H]1[C@H](C)NCC[C@H]1C)S(C)(=O)=O | 2,013,516,741 | XFXDPOUOZOSXDJ-GRYCIOLGSA-N | 262.419 | 1.292 | 0 | 10 | CDAE | null | CCCN(C[C@@H]1[C@H](C)CCN[C@H]1C)S(C)(=O)=O | false | CCCC(CC1C(C)CCCC1C)C(C)(C)C | C1CCNCC1 | 262.419 | 71.4435 | 1.2921 | 3 | 1 |
COc1cc(OC)c(N)c(C(=O)N[C@H]2C[C@H]2C2CC2)c1 | 717,136,986 | QFRWJCODSBABRI-JQWIXIFHSA-N | 276.336 | 1.814 | 0 | 10 | CDAE | null | COc1cc(OC)c(N)c(C(=O)N[C@H]2C[C@H]2C2CC2)c1 | true | CCC1CC(CC)C(C)C(C(C)CC2CC2C2CC2)C1 | O=C(NC1CC1C1CC1)c1ccccc1 | 276.336 | 76.0436 | 1.8143 | 4 | 2 |
COC[C@]1(OC)CCCN([C@@H]2[C@H](C)C[C@H](C)C[C@H]2N)C1 | 2,151,850,231 | ZGZNXPFNQJZENZ-GCSSGZNBSA-N | 284.444 | 1.876 | 0 | 10 | CDAE | null | COC[C@]1(OC)CCCN([C@@H]2[C@H](C)C[C@H](C)C[C@H]2N)C1 | true | CCCC1(CC)CCCC(C2C(C)CC(C)CC2C)C1 | C1CCC(N2CCCCC2)CC1 | 284.444 | 81.7484 | 1.8757 | 4 | 1 |
CCc1cccc([C@H](NC)[C@](C)(O)[C@H]2CCOC2)n1 | 2,129,888,714 | RAJZBWURNOFZRC-TUKIKUTGSA-N | 264.369 | 1.692 | 0 | 10 | CDAE | null | CCc1cccc([C@H](NC)[C@](C)(O)[C@H]2CCOC2)n1 | true | CCC1CCCC(C(CC)C(C)(C)C2CCCC2)C1 | c1ccc(CCC2CCOC2)nc1 | 264.369 | 74.9655 | 1.692 | 4 | 2 |
Cn1cccc(C(=O)N2CC[C@@]3(CCCOC3)C2)c1=O | 375,312,369 | BXIPPBINMYISJM-HNNXBMFYSA-N | 276.336 | 1.028 | 0 | 10 | CDAE | null | Cn1cccc(C(=O)N2CC[C@@]3(CCCOC3)C2)c1=O | true | CC1CCCC(C(C)C2CCC3(CCCCC3)C2)C1C | O=C(c1ccc[nH]c1=O)N1CCC2(CCCOC2)C1 | 276.336 | 74.6895 | 1.028 | 4 | 0 |
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