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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
O=C(O)C1(NCCOC2CCCC2)C[C@H]2C[C@@H]2C1 | 2,323,981,824 | JACNDPKAPMPFRO-GHMZBOCLSA-N | 253.342 | 1.789 | 0 | 10 | CDAE | null | O=C(O)C1(NCCOC2CCCC2)C[C@H]2C[C@@H]2C1 | true | CC(C)C1(CCCCC2CCCC2)CC2CC2C1 | C1CCC(OCCNC2CC3CC3C2)C1 | 253.342 | 67.4085 | 1.7885 | 3 | 2 |
O=C(C1CCCCCC1)[C@@H](O)C[C@H]1CNCCO1 | 2,321,254,649 | CHSYGLADYRHFPG-STQMWFEESA-N | 255.358 | 1.265 | 0 | 10 | CDAE | null | O=C(C1CCCCCC1)[C@@H](O)C[C@H]1CNCCO1 | true | CC(CC1CCCCC1)C(C)C1CCCCCC1 | O=C(CCC1CNCCO1)C1CCCCCC1 | 255.358 | 69.4325 | 1.2653 | 4 | 2 |
CN[C@H](C[C@@H]1CCCC1(F)F)[C@@H](O)c1cn(C)nn1 | 2,092,040,730 | WAJOJDYEFDEIBB-IQJOONFLSA-N | 274.315 | 1.262 | 0 | 10 | CDAE | null | CN[C@H](C[C@@H]1CCCC1(F)F)[C@@H](O)c1cn(C)nn1 | true | CCC(CC1CCCC1(C)C)C(C)C1CCC(C)C1 | c1[nH]nnc1CCCC1CCCC1 | 274.315 | 65.7155 | 1.262 | 5 | 2 |
CCn1nc(Br)cc1[C@H](O)C1[C@H]2CNC[C@H]12 | 2,210,132,585 | ROIMVIBYJFYONM-HFJPGXAFSA-N | 286.173 | 1.164 | 0 | 10 | CDAE | null | CCn1nc(Br)cc1[C@H](O)C1[C@H]2CNC[C@H]12 | true | CCC1CC(C)CC1C(C)C1C2CCCC21 | c1cc(CC2C3CNCC32)[nH]n1 | 286.173 | 63.9005 | 1.1643 | 4 | 2 |
CC(C)[C@@H](N)CC(=O)NCc1cc(F)ccc1F | 136,465,322 | KCYJRAPJIHXQHN-LBPRGKRZSA-N | 256.296 | 1.954 | 0 | 10 | CDAE | null | CC(C)[C@@H](N)CC(=O)NCc1cc(F)ccc1F | true | CC(CCC1CC(C)CCC1C)CC(C)C(C)C | c1ccccc1 | 256.296 | 65.6351 | 1.9544 | 2 | 2 |
CN1CC[C@H](n2c(O)nc(Cl)c(F)c2=O)CC12CC2 | 2,111,193,068 | UZCUTLDBXIDGOW-ZETCQYMHSA-N | 287.722 | 1.541 | 0 | 10 | CDAE | null | CN1CC[C@H](n2c(O)nc(Cl)c(F)c2=O)CC12CC2 | true | CC1CC(C)C(C2CCC(C)C3(CC3)C2)C(C)C1C | O=c1ccncn1C1CCNC2(CC2)C1 | 287.722 | 67.9958 | 1.5407 | 5 | 1 |
COCc1ccc(C(=O)N2C[C@H](O)C[C@@H](F)C2)cc1 | 2,226,310,769 | ZHTWWIYEIHJNIE-CHWSQXEVSA-N | 267.3 | 1.378 | 0 | 10 | CDAE | null | COCc1ccc(C(=O)N2C[C@H](O)C[C@@H](F)C2)cc1 | true | CCCC1CCC(C(C)C2CC(C)CC(C)C2)CC1 | O=C(c1ccccc1)N1CCCCC1 | 267.3 | 68.5783 | 1.3779 | 3 | 1 |
COc1cc(OC)cc(C(=O)NC[C@@H]2NCC2(C)C)c1 | 1,964,433,483 | QTMNJWYXTRPHDD-ZDUSSCGKSA-N | 278.352 | 1.432 | 0 | 10 | CDAE | null | COc1cc(OC)cc(C(=O)NC[C@@H]2NCC2(C)C)c1 | true | CCC1CC(CC)CC(C(C)CCC2CCC2(C)C)C1 | O=C(NCC1CCN1)c1ccccc1 | 278.352 | 77.4509 | 1.4316 | 4 | 2 |
O[C@]1(C(F)(F)F)CCN(C[C@H]2CC[C@H](C3CC3)O2)C1 | 715,389,149 | RDRPZTHNIJWACP-IJLUTSLNSA-N | 279.302 | 1.943 | 0 | 10 | CDAE | null | O[C@]1(C(F)(F)F)CCN(C[C@H]2CC[C@H](C3CC3)O2)C1 | true | CC(C)(C)C1(C)CCC(CC2CCC(C3CC3)C2)C1 | C1CCN(CC2CCC(C3CC3)O2)C1 | 279.302 | 62.6808 | 1.9431 | 3 | 1 |
CC[C@H](N)[C@H](NC(=O)OC(C)(C)C)[C@H](CO)C1CC1 | 1,953,379,514 | RLECOSSYOBDYFT-GRYCIOLGSA-N | 272.389 | 1.636 | 0 | 10 | CDAE | null | CC[C@H](N)[C@H](NC(=O)OC(C)(C)C)[C@H](CO)C1CC1 | true | CCC(C)C(CC(C)CC(C)(C)C)C(CC)C1CC1 | C1CC1 | 272.389 | 74.7239 | 1.6355 | 4 | 3 |
N[C@@H]1C[C@@H]1[C@@H]1C[C@H]1C(=O)N[C@@H](C(=O)O)C1CCCCC1 | 2,174,230,270 | OEGZZSJYYRRCJI-ZOLYEBIHSA-N | 280.368 | 1.119 | 0 | 10 | CDAE | null | N[C@@H]1C[C@@H]1[C@@H]1C[C@H]1C(=O)N[C@@H](C(=O)O)C1CCCCC1 | true | CC(C)C(CC(C)C1CC1C1CC1C)C1CCCCC1 | O=C(NCC1CCCCC1)C1CC1C1CC1 | 280.368 | 73.8209 | 1.1194 | 3 | 3 |
O=C(O)c1cccc(CN[C@@H]2CCCSC2)n1 | 236,486,861 | UJGOVTNEDURDAG-SNVBAGLBSA-N | 252.339 | 1.765 | 0 | 10 | CDAE | null | O=C(O)c1cccc(CN[C@@H]2CCCSC2)n1 | true | CC(C)C1CCCC(CCC2CCCCC2)C1 | c1ccc(CNC2CCCSC2)nc1 | 252.339 | 68.383 | 1.765 | 4 | 2 |
C[C@@H](Cc1ccnn1C)NC(=O)[C@H]1CCCC[C@H]1CN | 2,174,323,799 | CCGISRQVPHYYER-OBJOEFQTSA-N | 278.4 | 1.232 | 0 | 10 | CDAE | null | C[C@@H](Cc1ccnn1C)NC(=O)[C@H]1CCCC[C@H]1CN | true | CCC1CCCCC1C(C)CC(C)CC1CCCC1C | O=C(NCCc1ccn[nH]1)C1CCCCC1 | 278.4 | 79.0191 | 1.2324 | 4 | 2 |
CCCc1nnc([C@@H](NN)C2CC3(COC3)C2)s1 | 2,084,261,883 | BLTLUTMNSFATMU-JTQLQIEISA-N | 268.386 | 1.422 | 0 | 10 | CDAE | null | CCCc1nnc([C@@H](NN)C2CC3(COC3)C2)s1 | true | CCCC1CCC(C(CC)C2CC3(CCC3)C2)C1 | c1nnc(CC2CC3(COC3)C2)s1 | 268.386 | 69.9441 | 1.4216 | 6 | 2 |
O=C(N=c1ccnc(Cl)[nH]1)[C@@H]1CC[C@H]2[C@H]1C2(F)F | 2,040,540,055 | CGXFOXMGKKCFPO-CHKWXVPMSA-N | 273.67 | 1.782 | 0 | 10 | CDAE | null | O=C(N=c1ccnc(Cl)[nH]1)[C@@H]1CC[C@H]2[C@H]1C2(F)F | true | CC1CCCC(CC(C)C2CCC3C2C3(C)C)C1 | O=C(N=c1ccnc[nH]1)C1CCC2CC21 | 273.67 | 58.8187 | 1.7817 | 2 | 1 |
C/C=C/[C@H](O)C(=O)NCCCOc1cccc(OC)c1 | 900,777,894 | RBSXWUKFVYLINW-ZRFDWSJLSA-N | 279.336 | 1.517 | 0 | 10 | CDAE | null | C/C=C/[C@H](O)C(=O)NCCCOc1cccc(OC)c1 | true | CCC1CCCC(CCCCCC(C)C(C)CCC)C1 | c1ccccc1 | 279.336 | 76.9365 | 1.5173 | 4 | 2 |
COC(=O)C1CN(C(=O)[C@@H]2CC[C@@H]3[C@@H](C2)C3(F)F)C1 | 1,775,228,402 | SSKXHVGGNDIDDM-SZEHBUNVSA-N | 273.279 | 1.299 | 0 | 10 | CDAE | null | COC(=O)C1CN(C(=O)[C@@H]2CC[C@@H]3[C@@H](C2)C3(F)F)C1 | true | CCC(C)C1CC(C(C)C2CCC3C(C2)C3(C)C)C1 | O=C(C1CCC2CC2C1)N1CCC1 | 273.279 | 61.354 | 1.2992 | 3 | 0 |
Cc1ncc(Br)c(N2CCN[C@H]3CCC[C@@H]32)n1 | 2,302,831,638 | WLRMLYFSFOHBQR-QWRGUYRKSA-N | 297.2 | 1.878 | 0 | 10 | CDAE | null | Cc1ncc(Br)c(N2CCN[C@H]3CCC[C@@H]32)n1 | true | CC1CCC(C)C(C2CCCC3CCCC32)C1 | c1cc(N2CCNC3CCCC32)ncn1 | 297.2 | 71.2447 | 1.87822 | 4 | 1 |
CC[C@@H](CC(F)F)C(=O)N[C@H](CO)c1cccnc1 | 910,963,055 | VOXIDGLIKGRMRM-GXSJLCMTSA-N | 272.295 | 1.913 | 0 | 10 | CDAE | null | CC[C@@H](CC(F)F)C(=O)N[C@H](CO)c1cccnc1 | true | CCC(CC(C)C)C(C)CC(CC)C1CCCCC1 | c1ccncc1 | 272.295 | 66.6085 | 1.9126 | 3 | 2 |
CNC(=O)NCCNCc1csc(-c2ccccc2)n1 | 2,144,695,561 | WQIOTZSXCZKZOB-UHFFFAOYSA-N | 290.392 | 1.829 | 0 | 10 | CDAE | null | CNC(=O)NCCNCc1csc(-c2ccccc2)n1 | true | CCC(C)CCCCCC1CCC(C2CCCCC2)C1 | c1ccc(-c2nccs2)cc1 | 290.392 | 81.7151 | 1.8287 | 4 | 3 |
CC(C)[C@]1(OCCC(=O)O)CCCS(=O)(=O)CC1 | 2,261,607,994 | JEJQLZALDNQZJE-LBPRGKRZSA-N | 278.37 | 1.471 | 0 | 10 | CDAE | null | CC(C)[C@]1(OCCC(=O)O)CCCS(=O)(=O)CC1 | true | CC(C)CCCC1(C(C)C)CCCC(C)(C)CC1 | O=S1(=O)CCCCCC1 | 278.37 | 68.2786 | 1.4712 | 4 | 1 |
C[C@](OCCc1ccccn1)(C(=O)O)[C@@H]1CCCO1 | 1,919,065,872 | RNMAKXBUEZBYIB-GXTWGEPZSA-N | 265.309 | 1.663 | 0 | 10 | CDAE | null | C[C@](OCCc1ccccn1)(C(=O)O)[C@@H]1CCCO1 | true | CC(C)C(C)(CCCC1CCCCC1)C1CCCC1 | c1ccc(CCOCC2CCCO2)nc1 | 265.309 | 68.9078 | 1.663 | 4 | 1 |
CCn1cnnc1C(=O)[C@]1(O)CCO[C@@H](C(C)(C)C)C1 | 2,236,194,731 | PCOYPLMDSPCZAD-YGRLFVJLSA-N | 281.356 | 1.437 | 0 | 10 | CDAE | null | CCn1cnnc1C(=O)[C@]1(O)CCO[C@@H](C(C)(C)C)C1 | true | CCC1CCCC1C(C)C1(C)CCCC(C(C)(C)C)C1 | O=C(c1nnc[nH]1)C1CCOCC1 | 281.356 | 73.4053 | 1.4369 | 6 | 1 |
C[C@H](C(=N)NO)C(=O)N1CCC([C@@H]2CCCCO2)CC1 | 2,171,608,111 | OKCMRGKMYINSKC-PWSUYJOCSA-N | 283.372 | 1.386 | 0 | 10 | CDAE | null | C[C@H](C(=N)NO)C(=O)N1CCC([C@@H]2CCCCO2)CC1 | true | CCC(C)C(C)C(C)C1CCC(C2CCCCC2)CC1 | C1CCC(C2CCNCC2)OC1 | 283.372 | 74.7079 | 1.38627 | 4 | 3 |
CCC(C)(C)[C@@]1(OCCC(=O)O)CN[C@]2(CCOC2)C1 | 2,291,602,091 | UKRZWANQSRGUFL-CABCVRRESA-N | 285.384 | 1.805 | 0 | 10 | CDAE | null | CCC(C)(C)[C@@]1(OCCC(=O)O)CN[C@]2(CCOC2)C1 | true | CCC(C)(C)C1(CCCC(C)C)CCC2(CCCC2)C1 | C1CNC2(C1)CCOC2 | 285.384 | 75.7945 | 1.8051 | 4 | 2 |
CC(=O)C(C)(C)CCC(=O)N1CC[C@](O)(C(F)F)C1 | 1,772,671,584 | DRIABQGAFVJSBK-CYBMUJFWSA-N | 277.311 | 1.61 | 0 | 10 | CDAE | null | CC(=O)C(C)(C)CCC(=O)N1CC[C@](O)(C(F)F)C1 | true | CC(CCC(C)(C)C(C)C)C1CCC(C)(C(C)C)C1 | C1CCNC1 | 277.311 | 65.8468 | 1.6103 | 3 | 1 |
CN(CCNC(=O)C=C1CCC1)C(=O)c1ccccc1 | 1,688,318,505 | MADRTJCBMRMOCF-UHFFFAOYSA-N | 272.348 | 1.985 | 0 | 10 | CDAE | null | CN(CCNC(=O)C=C1CCC1)C(=O)c1ccccc1 | true | CC(CCCC(C)C(C)C1CCCCC1)CC1CCC1 | O=C(C=C1CCC1)NCCNC(=O)c1ccccc1 | 272.348 | 78.3462 | 1.9851 | 2 | 1 |
CCc1nnc(Cn2cc(CCC[C@@H](C)NC)nn2)o1 | 2,189,252,184 | LLTRNBKUABVQTO-SNVBAGLBSA-N | 278.36 | 1.202 | 0 | 10 | CDAE | null | CCc1nnc(Cn2cc(CCC[C@@H](C)NC)nn2)o1 | true | CCC(C)CCCC1CCC(CC2CCC(CC)C2)C1 | c1cn(Cc2nnco2)nn1 | 278.36 | 74.2597 | 1.2024 | 7 | 1 |
CC(C)[C@]1(C)NCN([C@H]2CCO[C@@H]2C2CC2)C1=O | 2,083,517,355 | MFHACNDEFWBLJZ-SCRDCRAPSA-N | 252.358 | 1.358 | 0 | 10 | CDAE | null | CC(C)[C@]1(C)NCN([C@H]2CCO[C@@H]2C2CC2)C1=O | true | CC(C)C1(C)CCC(C2CCCC2C2CC2)C1C | O=C1CNCN1C1CCOC1C1CC1 | 252.358 | 68.9607 | 1.3579 | 3 | 1 |
CC(C)(C)[C@@H]1C[C@@H](CO)CN(C(=O)[C@@H]2C=CCN2)C1 | 2,120,522,423 | RUICRGJSBVXIIH-UPJWGTAASA-N | 266.385 | 1.018 | 0 | 10 | CDAE | null | CC(C)(C)[C@@H]1C[C@@H](CO)CN(C(=O)[C@@H]2C=CCN2)C1 | true | CCC1CC(C(C)C2CCCC2)CC(C(C)(C)C)C1 | O=C(C1C=CCN1)N1CCCCC1 | 266.385 | 75.6485 | 1.0175 | 3 | 2 |
C/C(=C\C(=O)N1C[C@H]2C[C@H]1[C@H]2NC(=O)CCCF)C1CC1 | 1,721,979,113 | KNGSFFQUPKTTFB-ATQCHBRQSA-N | 294.37 | 1.808 | 0 | 10 | CDAE | null | C/C(=C\C(=O)N1C[C@H]2C[C@H]1[C@H]2NC(=O)CCCF)C1CC1 | true | CCCCC(C)CC1C2CC(C(C)CC(C)C3CC3)C1C2 | O=C(C=CC1CC1)N1CC2CC1C2 | 294.37 | 77.2287 | 1.8079 | 2 | 1 |
C1C[C@@H]2CC[C@@]2(CNC[C@@]23CCCO[C@@H]2CNC3)C1 | 2,334,786,719 | ZCXRAJWTMFOLBK-FPCVCCKLSA-N | 264.413 | 1.925 | 0 | 10 | CDAE | null | C1C[C@@H]2CC[C@@]2(CNC[C@@]23CCCO[C@@H]2CNC3)C1 | true | C1CCC2(CCCC34CCCC3CC4)CCCC2C1 | C1CC2CCC2(CNCC23CCCOC2CNC3)C1 | 264.413 | 76.1544 | 1.9249 | 3 | 2 |
C[C@H](N)CS(=O)(=O)Nc1cccc(-n2cccc2)c1 | 2,096,633,202 | PVLSSYGEZVLIGI-NSHDSACASA-N | 279.365 | 1.566 | 0 | 10 | CDAE | null | C[C@H](N)CS(=O)(=O)Nc1cccc(-n2cccc2)c1 | true | CC(C)CC(C)(C)CC1CCCC(C2CCCC2)C1 | c1ccc(-n2cccc2)cc1 | 279.365 | 76.8279 | 1.5662 | 4 | 2 |
NS(=O)(=O)C[C@@H]1CCCN(C[C@H]2C[C@H]3CC[C@H]2C3)C1 | 674,005,576 | JLCCMRLFTGNHJM-RFQIPJPRSA-N | 286.441 | 1.423 | 0 | 10 | CDAE | null | NS(=O)(=O)C[C@@H]1CCCN(C[C@H]2C[C@H]3CC[C@H]2C3)C1 | true | CC(C)(C)CC1CCCC(CC2CC3CCC2C3)C1 | C1CCN(CC2CC3CCC2C3)CC1 | 286.441 | 76.0762 | 1.4231 | 3 | 1 |
CO[C@H]1CCC[C@H](NCc2ncncc2C(=O)O)C1 | 2,105,058,776 | YALCFRROKQWMJR-UWVGGRQHSA-N | 265.313 | 1.222 | 0 | 10 | CDAE | null | CO[C@H]1CCC[C@H](NCc2ncncc2C(=O)O)C1 | true | CCC1CCCC(CCC2CCCCC2C(C)C)C1 | c1cc(CNC2CCCCC2)ncn1 | 265.313 | 68.884 | 1.222 | 5 | 2 |
COC(=O)[C@]1(C[C@H]2C[C@@H](C)CO2)CCCCCN1 | 2,047,587,609 | TVEFMTCKGIMUME-YRGRVCCFSA-N | 255.358 | 1.877 | 0 | 10 | CDAE | null | COC(=O)[C@]1(C[C@H]2C[C@@H](C)CO2)CCCCCN1 | true | CCC(C)C1(CC2CCC(C)C2)CCCCCC1 | C1CCNC(CC2CCCO2)CC1 | 255.358 | 69.3557 | 1.8769 | 4 | 1 |
Oc1nnc2n1CCN(C/C=C\c1ccc(F)cc1F)C2 | 548,195,769 | NLNYSQLCWVACIS-UPHRSURJSA-N | 292.289 | 1.791 | 0 | 10 | CDAE | null | Oc1nnc2n1CCN(C/C=C\c1ccc(F)cc1F)C2 | true | CC1CCC(CCCC2CCC3C(C)CCC3C2)C(C)C1 | C(=Cc1ccccc1)CN1CCn2cnnc2C1 | 292.289 | 72.3558 | 1.7909 | 5 | 1 |
C[C@@H](C1CCOCC1)N(C)C(=O)[C@H]1CCNC1(C)C | 1,971,079,893 | IQMWKXNBYUARTJ-WCQYABFASA-N | 268.401 | 1.648 | 0 | 10 | CDAE | null | C[C@@H](C1CCOCC1)N(C)C(=O)[C@H]1CCNC1(C)C | true | CC(C1CCCCC1)C(C)C(C)C1CCCC1(C)C | O=C(NCC1CCOCC1)C1CCNC1 | 268.401 | 75.9637 | 1.648 | 3 | 1 |
CN(Cc1csnn1)C(=O)CC1CCC(C(=O)O)CC1 | 2,187,690,697 | YIHCVQCLGWJQEA-UHFFFAOYSA-N | 297.38 | 1.778 | 0 | 10 | CDAE | null | CN(Cc1csnn1)C(=O)CC1CCC(C(=O)O)CC1 | true | CC(C)C1CCC(CC(C)C(C)CC2CCCC2)CC1 | O=C(CC1CCCCC1)NCc1csnn1 | 297.38 | 74.0838 | 1.7776 | 5 | 1 |
CC[C@H](C)[C@H](NC)C(=O)N(C)[C@H](CO)CC1CC1 | 2,219,173,885 | QSCNCHMQJHVIPB-DRZSPHRISA-N | 256.39 | 1.24 | 0 | 10 | CDAE | null | CC[C@H](C)[C@H](NC)C(=O)N(C)[C@H](CO)CC1CC1 | true | CCC(C)C(CC)C(C)C(C)C(CC)CC1CC1 | C1CC1 | 256.39 | 73.2875 | 1.2399 | 3 | 2 |
CN(C(=O)C12CCC(CC1)O2)c1ccccc1C(N)=S | 2,192,036,969 | SHRBHSXEPUQMHY-UHFFFAOYSA-N | 290.388 | 1.995 | 0 | 10 | CDAE | null | CN(C(=O)C12CCC(CC1)O2)c1ccccc1C(N)=S | true | CC(C)C1CCCCC1C(C)C(C)C12CCC(CC1)C2 | O=C(Nc1ccccc1)C12CCC(CC1)O2 | 290.388 | 81.8114 | 1.9952 | 3 | 1 |
COC(=O)c1cc(O)nnc1Nc1ccc(F)cc1 | 260,501,048 | JTVLLFSYJDHCQB-UHFFFAOYSA-N | 263.228 | 1.852 | 0 | 10 | CDAE | null | COC(=O)c1cc(O)nnc1Nc1ccc(F)cc1 | true | CCC(C)C1CC(C)CCC1CC1CCC(C)CC1 | c1ccc(Nc2cccnn2)cc1 | 263.228 | 64.719 | 1.8515 | 6 | 2 |
CC[C@@H]1CO[C@H](C)CN1[C@]1(CN)CS[C@@H](C)C1 | 251,919,913 | YLAFSVSJOSBJBW-YVECIDJPSA-N | 258.431 | 1.709 | 0 | 10 | CDAE | null | CC[C@@H]1CO[C@H](C)CN1[C@]1(CN)CS[C@@H](C)C1 | true | CCC1CCC(C)CC1C1(CC)CCC(C)C1 | C1CN(C2CCSC2)CCO1 | 258.431 | 74.5214 | 1.7086 | 4 | 1 |
c1ccc([C@H]2CN([C@@H]3COC4CC3C4)CCN2)cc1 | 2,126,709,634 | DTHGKYFNIDKXRT-QDIHITRGSA-N | 258.365 | 1.81 | 0 | 10 | CDAE | null | c1ccc([C@H]2CN([C@@H]3COC4CC3C4)CCN2)cc1 | true | C1CCC(C2CCCC(C3CCC4CC3C4)C2)CC1 | c1ccc(C2CN(C3COC4CC3C4)CCN2)cc1 | 258.365 | 75.0107 | 1.8103 | 3 | 1 |
CC[C@H](C)[C@H](NC(=O)N1CC[C@H]1C(F)F)C(=O)O | 2,051,825,287 | CWURXHLGZSKYAE-FXQIFTODSA-N | 264.272 | 1.535 | 0 | 10 | CDAE | null | CC[C@H](C)[C@H](NC(=O)N1CC[C@H]1C(F)F)C(=O)O | true | CCC(C)C(CC(C)C1CCC1C(C)C)C(C)C | C1CNC1 | 264.272 | 60.5255 | 1.5347 | 2 | 2 |
CS[C@H](C)C(=O)NC1C[C@@H](C)S(=O)(=O)[C@H](C)C1 | 2,307,475,091 | OSBLZBKJAGNDDI-IWSPIJDZSA-N | 279.427 | 1.208 | 0 | 10 | CDAE | null | CS[C@H](C)C(=O)NC1C[C@@H](C)S(=O)(=O)[C@H](C)C1 | true | CCC(C)C(C)CC1CC(C)C(C)(C)C(C)C1 | O=S1(=O)CCCCC1 | 279.427 | 71.9855 | 1.2083 | 4 | 1 |
C[C@@]1(CO)COCCN1C[C@@]12CCC[C@@H](CO1)C2 | 2,049,913,916 | QGQOVQRICNYOTH-MCIONIFRSA-N | 255.358 | 1.029 | 0 | 10 | CDAE | null | C[C@@]1(CO)COCCN1C[C@@]12CCC[C@@H](CO1)C2 | true | CCC1(C)CCCCC1CC12CCCC(CC1)C2 | C1CC2COC(CN3CCOCC3)(C1)C2 | 255.358 | 68.5238 | 1.0288 | 4 | 1 |
CCOC[C@H](C)NC(=O)NC[C@@H](C)N1CCCC[C@H]1C | 487,918,833 | VFXOWGXVILZYOV-BFHYXJOUSA-N | 285.432 | 1.974 | 0 | 10 | CDAE | null | CCOC[C@H](C)NC(=O)NC[C@@H](C)N1CCCC[C@H]1C | true | CCCCC(C)CC(C)CCC(C)C1CCCCC1C | C1CCNCC1 | 285.432 | 81.9704 | 1.9735 | 3 | 2 |
CC(C)[C@@H](N)CCN[C@H]1C[C@H](Cn2ccnn2)C1 | 2,065,193,702 | KFGSWQIHQOUEFB-AVGNSLFASA-N | 251.378 | 1.02 | 0 | 10 | CDAE | null | CC(C)[C@@H](N)CCN[C@H]1C[C@H](Cn2ccnn2)C1 | true | CC(C)C(C)CCCC1CC(CC2CCCC2)C1 | c1cn(CC2CCC2)nn1 | 251.378 | 71.9671 | 1.0197 | 5 | 2 |
C[C@@H]1C[C@@H]1N(CCN)S(=O)(=O)c1cc(F)ccc1F | 2,110,787,647 | UDCUFRIESWHBQR-KCJUWKMLSA-N | 290.335 | 1.323 | 0 | 10 | CDAE | null | C[C@@H]1C[C@@H]1N(CCN)S(=O)(=O)c1cc(F)ccc1F | true | CCCC(C1CC1C)C(C)(C)C1CC(C)CCC1C | O=S(=O)(NC1CC1)c1ccccc1 | 290.335 | 66.8732 | 1.3226 | 3 | 1 |
COc1cc([C@H](N)c2cocn2)cc(OC)c1OC | 2,125,499,688 | KBRAINGDSKOBAQ-LBPRGKRZSA-N | 264.281 | 1.749 | 0 | 10 | CDAE | null | COc1cc([C@H](N)c2cocn2)cc(OC)c1OC | true | CCC1CC(C(C)C2CCCC2)CC(CC)C1CC | c1ccc(Cc2cocn2)cc1 | 264.281 | 68.6314 | 1.7485 | 6 | 1 |
NC1CC([C@H](F)C(=O)N2CC[C@@H]3CC[C@H](O)C[C@@H]3C2)C1 | 2,204,091,093 | XBECRUXEYUKBDC-FQLZCEAGSA-N | 284.375 | 1.071 | 0 | 10 | CDAE | null | NC1CC([C@H](F)C(=O)N2CC[C@@H]3CC[C@H](O)C[C@@H]3C2)C1 | true | CC1CCC2CCC(C(C)C(C)C3CC(C)C3)CC2C1 | O=C(CC1CCC1)N1CCC2CCCCC2C1 | 284.375 | 73.6302 | 1.0713 | 3 | 2 |
COC1CC(CN2CCN(c3cnccn3)[C@@H](C)C2)C1 | 2,062,103,584 | GBFJHXLFOOGZQT-HSBZDZAISA-N | 276.384 | 1.412 | 0 | 10 | CDAE | null | COC1CC(CN2CCN(c3cnccn3)[C@@H](C)C2)C1 | true | CCC1CC(CC2CCC(C3CCCCC3)C(C)C2)C1 | c1cnc(N2CCN(CC3CCC3)CC2)cn1 | 276.384 | 78.801 | 1.4121 | 5 | 0 |
N[C@@H]1CCC[C@H]1C(=O)NCc1cc2c(s1)CCOC2 | 2,103,246,746 | OMOXEFBYROMBJW-VXGBXAGGSA-N | 280.393 | 1.564 | 0 | 10 | CDAE | null | N[C@@H]1CCC[C@H]1C(=O)NCc1cc2c(s1)CCOC2 | true | CC1CCCC1C(C)CCC1CC2CCCCC2C1 | O=C(NCc1cc2c(s1)CCOC2)C1CCCC1 | 280.393 | 74.8421 | 1.5644 | 4 | 2 |
C[C@@H]1C(=O)N(C(=O)CCSc2ccccc2)CCN1C | 1,854,743,301 | MJCDKHWETLTJJH-GFCCVEGCSA-N | 292.404 | 1.858 | 0 | 10 | CDAE | null | C[C@@H]1C(=O)N(C(=O)CCSc2ccccc2)CCN1C | true | CC1CCC(C(C)CCCC2CCCCC2)C(C)C1C | O=C(CCSc1ccccc1)N1CCNCC1=O | 292.404 | 80.595 | 1.8579 | 4 | 0 |
O=C([C@@H]1[C@H]2[C@H]3CC[C@@H](C3)[C@H]21)N1CCC[C@H]2CNC[C@@H]21 | 300,615,645 | OHHPWJFNNYOQNI-SFWGVHFYSA-N | 260.381 | 1.489 | 0 | 10 | CDAE | null | O=C([C@@H]1[C@H]2[C@H]3CC[C@@H](C3)[C@@H]12)N1CCC[C@H]2CNC[C@@H]21 | false | CC(C1CCCC2CCCC21)C1C2C3CCC(C3)C21 | O=C(C1C2C3CCC(C3)C12)N1CCCC2CNCC21 | 260.381 | 72.3957 | 1.4889 | 2 | 1 |
CC(C)CCNC(=O)CO[C@@H]1CCNC2(CC2)C1 | 2,050,654,546 | ACEMJKKYFZXMFC-GFCCVEGCSA-N | 254.374 | 1.45 | 0 | 10 | CDAE | null | CC(C)CCNC(=O)CO[C@@H]1CCNC2(CC2)C1 | true | CC(C)CCCC(C)CCC1CCCC2(CC2)C1 | C1CCC2(CC2)NC1 | 254.374 | 71.4064 | 1.4499 | 3 | 2 |
C[C@](C[C@@H]1CC[C@H](F)C1)(CS(C)(=O)=O)OCCCN | 2,276,314,575 | NVYFTQBGWXAGCY-AGIUHOORSA-N | 295.42 | 1.683 | 0 | 10 | CDAE | null | C[C@](C[C@@H]1CC[C@H](F)C1)(CS(C)(=O)=O)OCCCN | true | CCCCCC(C)(CC1CCC(C)C1)CC(C)(C)C | C1CCCC1 | 295.42 | 74.5932 | 1.6834 | 4 | 1 |
CO[C@@H]1CCN([C@H]2COCC3(CCCC3)[C@H]2O)[C@H]1C | 2,331,399,208 | JPYQASZJBAPOGT-FQUUOJAGSA-N | 269.385 | 1.416 | 0 | 10 | CDAE | null | CO[C@@H]1CCN([C@H]2COCC3(CCCC3)[C@H]2O)[C@H]1C | true | CCC1CCC(C2CCCC3(CCCC3)C2C)C1C | C1CCN(C2COCC3(CCCC3)C2)C1 | 269.385 | 73.0968 | 1.4157 | 4 | 1 |
CC(C)n1cnc(CNCC(=O)NC(C)(C)C)c1 | 1,968,765,548 | VNSFZXSCGBXUHZ-UHFFFAOYSA-N | 252.362 | 1.468 | 0 | 10 | CDAE | null | CC(C)n1cnc(CNCC(=O)NC(C)(C)C)c1 | true | CC(CCCC1CCC(C(C)C)C1)CC(C)(C)C | c1c[nH]cn1 | 252.362 | 72.2144 | 1.4683 | 4 | 2 |
CN[C@@H](c1ncc(OC(C)C)cn1)[C@@H](C)COC | 2,046,952,022 | FPAFAMZXMASMBR-CMPLNLGQSA-N | 253.346 | 1.807 | 0 | 10 | CDAE | null | CN[C@@H](c1ncc(OC(C)C)cn1)[C@@H](C)COC | true | CCCC(C)C(CC)C1CCC(CC(C)C)CC1 | c1cncnc1 | 253.346 | 70.6367 | 1.8068 | 5 | 1 |
CC(C)[S@](=O)(=NC(=O)C[C@H]1CC12CC2)[C@H]1CCNC1 | 2,142,613,824 | GEKPROVOVADTAN-SYTFOFBDSA-N | 284.425 | 1.942 | 0 | 10 | CDAE | null | CC(C)[S@](=O)(=NC(=O)C[C@H]1CC12CC2)[C@H]1CCNC1 | true | CC(CC1CC12CC2)CC(C)(C(C)C)C1CCCC1 | O=C(CC1CC12CC2)N=[SH](=O)C1CCNC1 | 284.425 | 76.3791 | 1.9415 | 3 | 1 |
CCc1nccnc1[C@@]1(OCCCN)COC[C@@H]1CC | 2,292,651,058 | WWOOKJCSPOAEGJ-SWLSCSKDSA-N | 279.384 | 1.656 | 0 | 10 | CDAE | null | CCc1nccnc1[C@@]1(OCCCN)COC[C@@H]1CC | true | CCCCCC1(C2CCCCC2CC)CCCC1CC | c1cnc(C2CCOC2)cn1 | 279.384 | 77.3114 | 1.6561 | 5 | 1 |
CCn1cc(Cl)cc1C(=O)N=[S@@](C)(=O)CCN | 1,924,695,802 | RRWPHMZAZJQRFR-KRWDZBQOSA-N | 277.777 | 1.358 | 0 | 10 | CDAE | null | CCn1cc(Cl)cc1C(=O)N=[S@@](C)(=O)CCN | true | CCCC(C)(C)CC(C)C1CC(C)CC1CC | c1cc[nH]c1 | 277.777 | 69.8623 | 1.3581 | 4 | 1 |
CNC(C)(C)[C@@H](OCCC(=O)O)c1cn(C(F)F)cn1 | 2,291,733,809 | SVQMGEQOKUIPCN-JTQLQIEISA-N | 291.298 | 1.809 | 0 | 10 | CDAE | null | CNC(C)(C)[C@@H](OCCC(=O)O)c1cn(C(F)F)cn1 | true | CCC(C)(C)C(CCCC(C)C)C1CCC(C(C)C)C1 | c1c[nH]cn1 | 291.298 | 67.5645 | 1.8086 | 5 | 2 |
CN[C@H](c1ncsn1)[C@H](O)c1ccc2nccn2c1 | 2,343,485,560 | JHNJLQSMNSKBKR-WDEREUQCSA-N | 275.337 | 1.18 | 0 | 10 | CDAE | null | CN[C@H](c1ncsn1)[C@H](O)c1ccc2nccn2c1 | true | CCC(C1CCCC1)C(C)C1CCC2CCCC2C1 | c1cn2cc(CCc3ncsn3)ccc2n1 | 275.337 | 71.8615 | 1.1799 | 7 | 2 |
CN[C@H](c1cnn(C2COC2)c1)[C@@H](O)[C@H]1CC=CCC1 | 2,296,443,285 | MWAQVKRUPTUTAK-GLQYFDAESA-N | 277.368 | 1.432 | 0 | 10 | CDAE | null | CN[C@H](c1cnn(C2COC2)c1)[C@@H](O)[C@H]1CC=CCC1 | true | CCC(C1CCC(C2CCC2)C1)C(C)C1CCCCC1 | C1=CCC(CCc2cnn(C3COC3)c2)CC1 | 277.368 | 76.3715 | 1.4321 | 5 | 2 |
O=C1C[C@@H](N[C@@H]2CCOc3ccc(F)cc32)CCN1 | 2,338,749,397 | JISGCNFPCKCALG-CMPLNLGQSA-N | 264.3 | 1.518 | 0 | 10 | CDAE | null | O=C1C[C@@H](N[C@@H]2CCOc3ccc(F)cc32)CCN1 | true | CC1CCCC(CC2CCCC3CCC(C)CC32)C1 | O=C1CC(NC2CCOc3ccccc32)CCN1 | 264.3 | 68.4204 | 1.5175 | 3 | 2 |
CO[C@H]1C[C@H](CNc2cnnc(F)c2)C[C@H]1OC | 2,322,207,831 | XBJBUUFBHDPNSE-UIKWRGBMSA-N | 255.293 | 1.468 | 0 | 10 | CDAE | null | CO[C@H]1C[C@H](CNc2cnnc(F)c2)C[C@H]1OC | true | CCC1CC(CCC2CCCC(C)C2)CC1CC | c1cc(NCC2CCCC2)cnn1 | 255.293 | 64.7977 | 1.4676 | 5 | 1 |
CN[C@H](C[C@@H]1[C@@H](C)[C@H]1C)[C@@H](O)c1snnc1C | 1,998,587,193 | VWEDRZBLLBHOIQ-JIEMUDQDSA-N | 255.387 | 1.76 | 0 | 10 | CDAE | null | CN[C@H](C[C@H]1[C@H](C)[C@@H]1C)[C@@H](O)c1snnc1C | false | CCC(CC1C(C)C1C)C(C)C1CCCC1C | c1nnsc1CCCC1CC1 | 255.387 | 68.8885 | 1.76002 | 5 | 2 |
CCCc1nnc(CN2C(=O)CC[C@@H]3CNCC[C@H]32)o1 | 2,236,668,965 | YMSVDIXXJDISIM-GHMZBOCLSA-N | 278.356 | 1.123 | 0 | 10 | CDAE | null | CCCc1nnc(CN2C(=O)CC[C@@H]3CNCC[C@H]32)o1 | true | CCCC1CCC(CC2C(C)CCC3CCCCC32)C1 | O=C1CCC2CNCCC2N1Cc1nnco1 | 278.356 | 72.8417 | 1.1226 | 5 | 1 |
Cc1cc(C(=O)N2C[C@@H]3C[C@H](C[C@H]3O)C2)ccc1O | 1,974,031,774 | DAOOKIYDYRGYQH-SCDSUCTJSA-N | 261.321 | 1.544 | 0 | 10 | CDAE | null | Cc1cc(C(=O)N2C[C@@H]3C[C@@H](C2)[C@H](O)C3)ccc1O | false | CC1CCC(C(C)C2CC3CC(C)C(C3)C2)CC1C | O=C(c1ccccc1)N1CC2CCC(C2)C1 | 261.321 | 70.9681 | 1.54352 | 3 | 2 |
O=C(NCC1CC2(C1)CC21CC1)[C@H]1C[C@H]2CNC[C@H]1C2 | 2,184,008,829 | SRUFRCGXPDTBPQ-WJCMVAOVSA-N | 274.408 | 1.929 | 0 | 10 | CDAE | null | O=C(NCC1CC2(C1)CC21CC1)[C@H]1C[C@H]2CNC[C@H]1C2 | true | CC(CCC1CC2(C1)CC21CC1)C1CC2CCCC1C2 | O=C(NCC1CC2(C1)CC21CC1)C1CC2CNCC1C2 | 274.408 | 77.0244 | 1.9285 | 2 | 2 |
CC1CC(S(=O)(=O)N(C)C[C@@H]2CCN[C@H](C)C2)C1 | 2,036,284,906 | FDSXYHNYFOWRBA-QZQSVVMZSA-N | 274.43 | 1.435 | 0 | 10 | CDAE | null | CC1CC(S(=O)(=O)N(C)C[C@@H]2CCN[C@H](C)C2)C1 | true | CC1CCCC(CC(C)C(C)(C)C2CC(C)C2)C1 | O=S(=O)(NCC1CCNCC1)C1CCC1 | 274.43 | 73.9245 | 1.4346 | 3 | 1 |
CC[C@]12CO[C@](C(=O)N[C@H]3CC[C@@H]3C(=O)OC)(C1)C2 | 2,224,841,853 | OYWDMZHVDLCVBZ-TXFQPVFDSA-N | 267.325 | 1.013 | 0 | 10 | CDAE | null | CC[C@]12CO[C@](C(=O)N[C@H]3CC[C@@H]3C(=O)OC)(C1)C2 | true | CCC(C)C1CCC1CC(C)C12CCC(CC)(C1)C2 | O=C(NC1CCC1)C12CC(CO1)C2 | 267.325 | 67.3117 | 1.0134 | 4 | 1 |
C[C@@H]1[C@H](N2CCC(C)(C)C[C@@H]2C(=O)O)CCS1(=O)=O | 2,136,399,869 | CSKNMULBBZJKMV-GMTAPVOTSA-N | 289.397 | 1.137 | 0 | 10 | CDAE | null | C[C@@H]1[C@H](N2CCC(C)(C)C[C@@H]2C(=O)O)CCS1(=O)=O | true | CC(C)C1CC(C)(C)CCC1C1CCC(C)(C)C1C | O=S1(=O)CCC(N2CCCCC2)C1 | 289.397 | 72.7986 | 1.1372 | 4 | 1 |
Cc1ccc(N2C[C@H](CO)OC(C)(C)C2)c(CO)c1 | 235,883,427 | CKKLEUMDBJNFTO-CYBMUJFWSA-N | 265.353 | 1.463 | 0 | 10 | CDAE | null | Cc1ccc(N2C[C@H](CO)OC(C)(C)C2)c(CO)c1 | true | CCC1CC(C2CCC(C)CC2CC)CC(C)(C)C1 | c1ccc(N2CCOCC2)cc1 | 265.353 | 75.3526 | 1.46342 | 4 | 2 |
CC[C@@H]1N[C@](C)(CC)C(=O)N1[C@@H]1COCC1(C)C | 313,022,457 | NETKMTATSWNJSY-JTNHKYCSSA-N | 254.374 | 1.748 | 0 | 10 | CDAE | null | CC[C@@H]1N[C@](C)(CC)C(=O)N1[C@@H]1COCC1(C)C | true | CCC1CC(C)(CC)C(C)C1C1CCCC1(C)C | O=C1CNCN1C1CCOC1 | 254.374 | 71.1447 | 1.748 | 3 | 1 |
Cc1nc(S[C@H](CO)[C@H](N)C(C)C)n2c1CCC2 | 2,056,821,068 | MRBCHTHDWGDQQR-VXGBXAGGSA-N | 269.414 | 1.574 | 0 | 10 | CDAE | null | Cc1nc(S[C@H](CO)[C@H](N)C(C)C)n2c1CCC2 | true | CCC(CC1CC(C)C2CCCC12)C(C)C(C)C | c1ncn2c1CCC2 | 269.414 | 74.8292 | 1.57402 | 5 | 2 |
CN1CC[C@H]2[C@H](CCCN2CCOCCC(N)=S)C1 | 2,114,747,587 | DZDSRKQSFQBAOL-OLZOCXBDSA-N | 285.457 | 1.095 | 0 | 10 | CDAE | null | CN1CC[C@H]2[C@H](CCCN2CCOCCC(N)=S)C1 | true | CC(C)CCCCCC1CCCC2CC(C)CCC12 | C1CNC2CCNCC2C1 | 285.457 | 82.4204 | 1.0953 | 4 | 1 |
CCc1nn(C)c(C[C@@H](O)C[C@@H]2CCCN2)c1Cl | 702,419,525 | COPKYNRHUZUSPO-UWVGGRQHSA-N | 271.792 | 1.681 | 0 | 10 | CDAE | null | CCc1nn(C)c(C[C@@H](O)C[C@@H]2CCCN2)c1Cl | true | CCC1CC(C)C(CC(C)CC2CCCC2)C1C | c1cc(CCCC2CCCN2)[nH]n1 | 271.792 | 72.9485 | 1.6814 | 4 | 2 |
CN(C)C1CCN(CC[C@H](CN)C2CCC2)CC1 | 2,033,769,208 | JDTGUVUJVJNHRZ-CQSZACIVSA-N | 253.434 | 1.778 | 0 | 10 | CDAE | null | CN(C)C1CCN(CC[C@H](CN)C2CCC2)CC1 | true | CCC(CCC1CCC(C(C)C)CC1)C1CCC1 | C1CCN(CCCC2CCC2)CC1 | 253.434 | 77.6514 | 1.7775 | 3 | 1 |
CC/C(C)=C/C(=O)NC[C@H](CC)NC(=O)C[C@@H](C)OC | 1,582,436,867 | VHVUQESUTMOGHN-GTMNMCRUSA-N | 284.4 | 1.779 | 0 | 10 | CDAE | null | CC/C(C)=C/C(=O)NC[C@H](CC)NC(=O)C[C@@H](C)OC | true | CCC(C)CC(C)CC(CC)CCC(C)CC(C)CC | 284.4 | 80.3674 | 1.7787 | 3 | 2 | |
O=C(c1cccc2c1CNC2)N1C[C@H]2COCC[C@@H]21 | 1,878,799,623 | RIQPMDKYKLRQBL-FZMZJTMJSA-N | 258.321 | 1.151 | 0 | 10 | CDAE | null | O=C(c1cccc2c1CNC2)N1C[C@H]2COCC[C@@H]21 | true | CC(C1CCCC2CCCC21)C1CC2CCCCC21 | O=C(c1cccc2c1CNC2)N1CC2COCCC21 | 258.321 | 70.7362 | 1.1507 | 3 | 1 |
C[C@@H]1C[C@H]2C[C@](C(=O)NC[C@@H]3CCC[C@@H](N)C3)(C2)O1 | 2,342,620,563 | KBNDCGBVGMUXLQ-HVNMYJMUSA-N | 266.385 | 1.578 | 0 | 10 | CDAE | null | C[C@@H]1C[C@H]2C[C@](C(=O)NC[C@@H]3CCC[C@@H](N)C3)(C2)O1 | true | CC1CCCC(CCC(C)C23CC(C)CC(C2)C3)C1 | O=C(NCC1CCCCC1)C12CC(CCO1)C2 | 266.385 | 73.5621 | 1.5777 | 3 | 2 |
NC[C@]1(N2C[C@@H]3CSC[C@H]3C2)CC2C[C@@H]3C1[C@@H]3C2 | 2,253,488,843 | YYHHUOVOQRUSEB-FOBASATHSA-N | 264.438 | 1.655 | 0 | 10 | CDAE | null | NC[C@]1(N2C[C@@H]3CSC[C@H]3C2)CC2C[C@@H]3C1[C@@H]3C2 | true | CCC1(C2CC3CCCC3C2)CC2CC3C(C2)C31 | C1SCC2CN(C3CC4CC5C(C4)C53)CC12 | 264.438 | 75.4744 | 1.6546 | 3 | 1 |
C[C@H]1C[C@]1(CNC(=O)c1ccc(F)cc1O)C(=O)O | 2,101,185,869 | TWWUNEDMLAHHAH-WPPNPWJKSA-N | 267.256 | 1.372 | 0 | 10 | CDAE | null | C[C@H]1C[C@]1(CNC(=O)c1ccc(F)cc1O)C(=O)O | true | CC1CCC(C(C)CCC2(C(C)C)CC2C)C(C)C1 | O=C(NCC1CC1)c1ccccc1 | 267.256 | 64.2478 | 1.3719 | 3 | 3 |
COc1ccc(NC(=O)C(N)(CF)CF)cc1C | 2,263,482,833 | HKCSQOPYTAQEOO-UHFFFAOYSA-N | 258.268 | 1.579 | 0 | 10 | CDAE | null | COc1ccc(NC(=O)C(N)(CF)CF)cc1C | true | CCC1CCC(CC(C)C(C)(CC)CC)CC1C | c1ccccc1 | 258.268 | 65.2291 | 1.57862 | 3 | 2 |
CCOC(CC(=O)Nc1nncn1C1CC1)OCC | 803,524,020 | MOHRVORFOKBKPF-UHFFFAOYSA-N | 268.317 | 1.341 | 0 | 10 | CDAE | null | CCOC(CC(=O)Nc1nncn1C1CC1)OCC | true | CCCC(CCC)CC(C)CC1CCCC1C1CC1 | c1nncn1C1CC1 | 268.317 | 68.5797 | 1.3407 | 6 | 1 |
O=C(O)C1(N[C@@H]2[C@H]3CCOC[C@H]32)CCCCCC1 | 2,322,048,788 | NKOHZZHSXAYLLN-QJPTWQEYSA-N | 253.342 | 1.789 | 0 | 10 | CDAE | null | O=C(O)C1(N[C@H]2[C@@H]3COCC[C@@H]32)CCCCCC1 | false | CC(C)C1(CC2C3CCCCC32)CCCCCC1 | C1CCCC(NC2C3CCOCC32)CC1 | 253.342 | 67.4085 | 1.7885 | 3 | 2 |
COC[C@H](O)CN(C)C(=O)C1C[C@H]2CCC[C@H](C1)C2 | 2,225,316,614 | HIJFLUBHOFRNIY-SGMGOOAPSA-N | 269.385 | 1.669 | 0 | 10 | CDAE | null | COC[C@H](O)CN(C)C(=O)C1C[C@H]2CCC[C@H](C1)C2 | true | CCCC(C)CC(C)C(C)C1CC2CCCC(C2)C1 | C1CC2CCCC(C1)C2 | 269.385 | 73.6918 | 1.6685 | 3 | 1 |
COC[C@@H]1CC[C@]1(S[C@@H]1CCC[C@@H](O)C1)C(=O)O | 2,326,958,545 | HKSWTJSBENZXMN-SBFPOUOMSA-N | 274.382 | 1.903 | 0 | 10 | CDAE | null | COC[C@@H]1CC[C@]1(S[C@@H]1CCC[C@@H](O)C1)C(=O)O | true | CCCC1CCC1(CC1CCCC(C)C1)C(C)C | C1CCC(SC2CCC2)CC1 | 274.382 | 70.8206 | 1.9029 | 4 | 2 |
C[C@@H]1C[C@@H](C)N(C(=O)c2csc(=N)[nH]2)C[C@H]1C(=O)O | 2,097,452,532 | ALQHFQGQMFTRJX-BWZBUEFSSA-N | 283.353 | 1.127 | 0 | 10 | CDAE | null | C[C@@H]1C[C@@H](C)N(C(=O)c2csc(=N)[nH]2)C[C@H]1C(=O)O | true | CC1CCC(C(C)C2CC(C(C)C)C(C)CC2C)C1 | N=c1[nH]c(C(=O)N2CCCCC2)cs1 | 283.353 | 69.9297 | 1.12697 | 4 | 3 |
O=C(CC1CC(F)(F)C1)NC1CC([C@@H](F)C(=O)O)C1 | 1,905,379,364 | ZYOJOABMMUBNIC-SFVIPPHHSA-N | 279.258 | 1.739 | 0 | 10 | CDAE | null | O=C(CC1CC(F)(F)C1)NC1CC([C@@H](F)C(=O)O)C1 | true | CC(CC1CC(C(C)C(C)C)C1)CC1CC(C)(C)C1 | O=C(CC1CCC1)NC1CCC1 | 279.258 | 59.4745 | 1.7393 | 2 | 2 |
CC(C)(C)OC(=O)NC[C@@](N)(C1CC1)C1COC1 | 1,880,198,579 | QPRCSFLQRXGAMH-CYBMUJFWSA-N | 256.346 | 1.265 | 0 | 10 | CDAE | null | CC(C)(C)OC(=O)NC[C@@](N)(C1CC1)C1COC1 | true | CC(CCC(C)(C1CCC1)C1CC1)CC(C)(C)C | C1CC1CC1COC1 | 256.346 | 68.1881 | 1.265 | 4 | 2 |
C[S@@](=O)C1(CN[C@](C)(CC2CCCC2)C(=O)O)CC1 | 2,348,538,617 | RBGIFRKGUHKEQK-BFUOFWGJSA-N | 287.425 | 1.911 | 0 | 10 | CDAE | null | C[S@@](=O)C1(CN[C@](C)(CC2CCCC2)C(=O)O)CC1 | true | CC(C)C(C)(CCC1(C(C)C)CC1)CC1CCCC1 | C1CCC(CCNCC2CC2)C1 | 287.425 | 76.6499 | 1.9107 | 3 | 2 |
N[C@@H](c1ccc2c(c1)CC(=O)N2)[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@@H]21 | 2,353,911,507 | LWLPUKKMSCIMMS-ODLIZQGFSA-N | 270.332 | 1.604 | 0 | 10 | CDAE | null | N[C@@H](c1ccc2c(c1)CC(=O)N2)[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@H]12 | false | CC1CC2CCC(C(C)C3CC4CC3C3CC43)CC2C1 | O=C1Cc2cc(CC3CC4OC3C3CC43)ccc2N1 | 270.332 | 74.0691 | 1.6044 | 3 | 2 |
Cn1nccc1Cn1cncc1[C@H]1CCCC[C@H]1N | 2,341,847,565 | AGSJKIRUWUXMHA-QWHCGFSZSA-N | 259.357 | 1.65 | 0 | 10 | CDAE | null | Cn1nccc1Cn1cncc1[C@H]1CCCC[C@H]1N | true | CC1CCCC1CC1CCCC1C1CCCCC1C | c1cc(Cn2cncc2C2CCCCC2)[nH]n1 | 259.357 | 73.7214 | 1.6498 | 5 | 1 |
CC[C@H](C)[C@H](CC(=O)O)NC(=O)N1C[C@@H](F)C[C@H](F)C1 | 2,182,596,354 | KLWPOVOXAYTTFR-NAKRPEOUSA-N | 292.326 | 1.967 | 0 | 10 | CDAE | null | CC[C@H](C)[C@H](CC(=O)O)NC(=O)N1C[C@@H](F)C[C@H](F)C1 | true | CCC(C)C(CC(C)C)CC(C)C1CC(C)CC(C)C1 | C1CCNCC1 | 292.326 | 70.0095 | 1.9673 | 2 | 2 |
N[C@H](CCF)C(=O)N1C[C@H]2[C@@H](C[C@H]2C(F)(F)F)C1 | 2,255,062,160 | OURBDMPXASAUGY-RBXMUDONSA-N | 268.254 | 1.33 | 0 | 10 | CDAE | null | N[C@H](CCF)C(=O)N1C[C@@H]2C[C@@H](C(F)(F)F)[C@H]2C1 | false | CCCC(C)C(C)C1CC2CC(C(C)(C)C)C2C1 | C1CC2CNCC12 | 268.254 | 56.2894 | 1.3301 | 2 | 1 |
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