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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CC[C@@H]1OCC[C@@H]1C(=O)N[C@H](C)[C@H](CO)SC | 300,703,996 | PJVSEBWYJIFSNQ-RCWTZXSCSA-N | 261.387 | 1.03 | 0 | 10 | CDAE | null | CC[C@@H]1OCC[C@@H]1C(=O)N[C@H](C)[C@H](CO)SC | true | CCC(CC)C(C)CC(C)C1CCCC1CC | C1CCOC1 | 261.387 | 70.1315 | 1.0301 | 4 | 2 |
CC[C@@H](O)CN1CC[C@H](C(F)(F)F)C[C@@H]1CN | 1,906,189,061 | LWSVGYOWVGWQPM-IVZWLZJFSA-N | 254.296 | 1.359 | 0 | 10 | CDAE | null | CC[C@@H](O)CN1CC[C@H](C(F)(F)F)C[C@@H]1CN | true | CCC(C)CC1CCC(C(C)(C)C)CC1CC | C1CCNCC1 | 254.296 | 59.4922 | 1.3589 | 3 | 2 |
Cc1cnc(N)c(C(=O)NC[C@H]2C[C@@H]3CC[C@H](C2)O3)c1 | 2,181,464,498 | YOWCIVVFEPNXCN-CNDDSTCGSA-N | 275.352 | 1.66 | 0 | 10 | CDAE | null | Cc1cnc(N)c(C(=O)NC[C@@H]2C[C@H]3CC[C@@H](C2)O3)c1 | false | CC1CCC(C)C(C(C)CCC2CC3CCC(C3)C2)C1 | O=C(NCC1CC2CCC(C1)O2)c1cccnc1 | 275.352 | 76.3386 | 1.65962 | 4 | 2 |
C[C@@H](CC(C)(C)C(N)=S)N1CCC[C@@]2(CNC(=O)N2)C1 | 2,177,686,749 | BFCPMUUSELCHJE-IINYFYTJSA-N | 298.456 | 1.225 | 0 | 10 | CDAE | null | C[C@@H](CC(C)(C)C(N)=S)N1CCC[C@@]2(CNC(=O)N2)C1 | true | CC1CCC2(CCCC(C(C)CC(C)(C)C(C)C)C2)C1 | O=C1NCC2(CCCNC2)N1 | 298.456 | 84.7178 | 1.2247 | 3 | 3 |
CC[C@]1(C)NC(=O)C[C@@H](C)N(CCOC2CC2)C1=O | 711,679,444 | FNHMYUCXHLOBGY-YGRLFVJLSA-N | 268.357 | 1.071 | 0 | 10 | CDAE | null | CC[C@]1(C)NC(=O)C[C@@H](C)N(CCOC2CC2)C1=O | true | CCC1(C)CC(C)CC(C)C(CCCC2CC2)C1C | O=C1CCN(CCOC2CC2)C(=O)CN1 | 268.357 | 71.6047 | 1.0711 | 3 | 1 |
CN=c1[nH]oc(C)c1C(=O)N(C)c1ccncc1C | 2,108,809,836 | UJMSSJSQVKWJQP-UHFFFAOYSA-N | 260.297 | 1.427 | 0 | 10 | CDAE | null | CN=c1[nH]oc(C)c1C(=O)N(C)c1ccncc1C | true | CCC1CCC(C)C1C(C)C(C)C1CCCCC1C | N=c1[nH]occ1C(=O)Nc1ccncc1 | 260.297 | 70.9902 | 1.42664 | 4 | 1 |
C[C@H](N[C@H](C)CCCCO)C(=O)NC1CCCC1 | 398,671,683 | JNCMKKQQIKTBTA-NEPJUHHUSA-N | 256.39 | 1.574 | 0 | 10 | CDAE | null | C[C@H](CCCCO)N[C@@H](C)C(=O)NC1CCCC1 | false | CCCCCC(C)CC(C)C(C)CC1CCCC1 | C1CCCC1 | 256.39 | 73.3952 | 1.5744 | 3 | 3 |
N[C@H](Cc1cccs1)C(=O)N1CC[C@@H]2CC[C@@H]21 | 2,004,742,983 | ZCRHSQVTNQNWJG-WCQGTBRESA-N | 250.367 | 1.629 | 0 | 10 | CDAE | null | N[C@H](Cc1cccs1)C(=O)N1CC[C@@H]2CC[C@@H]21 | true | CC(CC1CCCC1)C(C)C1CCC2CCC21 | O=C(CCc1cccs1)N1CCC2CCC21 | 250.367 | 68.8404 | 1.6288 | 3 | 1 |
COc1cncc([C@H](CCCO[C@@H]2CCOC2)NN)c1 | 2,167,216,355 | XPUYCMVWIWGJIA-OCCSQVGLSA-N | 281.356 | 1.18 | 0 | 10 | CDAE | null | COc1cncc([C@H](CCCO[C@@H]2CCOC2)NN)c1 | true | CCC1CCCC(C(CC)CCCCC2CCCC2)C1 | c1cncc(CCCCOC2CCOC2)c1 | 281.356 | 75.2631 | 1.1803 | 6 | 2 |
CCc1cnccc1C(=O)N1CC[C@@H](C)[C@H](CN)C1 | 335,072,518 | DSOKPYVCABGRMN-DGCLKSJQSA-N | 261.369 | 1.701 | 0 | 10 | CDAE | null | CCc1cnccc1C(=O)N1CC[C@@H](C)[C@H](CN)C1 | true | CCC1CC(C(C)C2CCCCC2CC)CCC1C | O=C(c1ccncc1)N1CCCCC1 | 261.369 | 75.8439 | 1.7009 | 3 | 1 |
CN1CCC[C@@H](Nc2cccc(C(=O)N(C)C)c2)C1 | 134,261,863 | VLNKJFSNTHPFGQ-CQSZACIVSA-N | 261.369 | 1.895 | 0 | 10 | CDAE | null | CN1CCC[C@@H](Nc2cccc(C(=O)N(C)C)c2)C1 | true | CC1CCCC(CC2CCCC(C(C)C(C)C)C2)C1 | c1ccc(NC2CCCNC2)cc1 | 261.369 | 78.6012 | 1.8945 | 3 | 1 |
C[C@@H]1COCC[C@]1(C(=O)O)N1C[C@H](F)C[C@@H](F)C1 | 2,322,106,213 | WNUBWXHIVLSQOQ-BFLSOPEQSA-N | 263.284 | 1.248 | 0 | 10 | CDAE | null | C[C@@H]1COCC[C@]1(C(=O)O)N1C[C@H](F)C[C@@H](F)C1 | true | CC1CC(C)CC(C2(C(C)C)CCCCC2C)C1 | C1CCN(C2CCOCC2)CC1 | 263.284 | 60.9488 | 1.2481 | 3 | 1 |
CN(CCOC1CCC1)C1(C(=O)O)[C@@H]2C[C@@H]2[C@H]2C[C@H]21 | 2,347,742,838 | OHMLPPKXHLKBGK-FDYHWXHSSA-N | 265.353 | 1.597 | 0 | 10 | CDAE | null | CN(CCOC1CCC1)C1(C(=O)O)[C@@H]2C[C@@H]2[C@H]2C[C@H]21 | true | CC(C)C1(C(C)CCCC2CCC2)C2CC2C2CC21 | C1CC(OCCNC2C3CC3C3CC32)C1 | 265.353 | 69.7818 | 1.5965 | 3 | 1 |
CC1(C)CCNC[C@@H]1CN1CCC[C@@H]1C(=O)NC1CC1 | 2,169,560,904 | SOZJCQMLUDDRPI-TZMCWYRMSA-N | 279.428 | 1.365 | 0 | 10 | CDAE | null | CC1(C)CCNC[C@@H]1CN1CCC[C@@H]1C(=O)NC1CC1 | true | CC(CC1CC1)C1CCCC1CC1CCCCC1(C)C | O=C(NC1CC1)C1CCCN1CC1CCCNC1 | 279.428 | 80.5174 | 1.3651 | 3 | 2 |
Cc1ncc(Br)c(=O)n1C[C@@H]1CC2(CC2)CN1 | 1,949,630,154 | GWXDMWZOKFRDJU-VIFPVBQESA-N | 298.184 | 1.456 | 0 | 10 | CDAE | null | Cc1ncc(Br)c(=O)n1C[C@@H]1CC2(CC2)CN1 | true | CC1CCC(C)C(CC2CCC3(CC3)C2)C1C | O=c1ccncn1CC1CC2(CC2)CN1 | 298.184 | 69.0087 | 1.45632 | 4 | 1 |
CO[C@]1(C)C[C@@H]1N[C@@](C)(C(=O)O)C1CC2(CC2)C1 | 2,324,387,781 | VVBPANTZEZMBIM-CYZMBNFOSA-N | 253.342 | 1.787 | 0 | 10 | CDAE | null | CO[C@]1(C)C[C@@H]1N[C@@](C)(C(=O)O)C1CC2(CC2)C1 | true | CCC1(C)CC1CC(C)(C(C)C)C1CC2(CC2)C1 | C(NC1CC1)C1CC2(CC2)C1 | 253.342 | 67.3865 | 1.7869 | 3 | 2 |
C[C@](CN)([C@@H]1CCOC1)N1CCC=C(Br)C1 | 404,401,702 | JFEGGCFMSJKYNG-PWSUYJOCSA-N | 289.217 | 1.725 | 0 | 10 | CDAE | null | C[C@](CN)([C@@H]1CCOC1)N1CCC=C(Br)C1 | true | CCC(C)(C1CCCC1)C1CCCC(C)C1 | C1=CCN(CC2CCOC2)CC1 | 289.217 | 69.5854 | 1.7248 | 3 | 1 |
COCC[C@@H](N)[C@H](O)c1cc(F)ccc1COC | 2,218,651,854 | MZXBDNHVOWGEES-CHWSQXEVSA-N | 257.305 | 1.369 | 0 | 10 | CDAE | null | COCC[C@@H](N)[C@H](O)c1cc(F)ccc1COC | true | CCCCC(C)C(C)C1CC(C)CCC1CCC | c1ccccc1 | 257.305 | 66.5412 | 1.3693 | 4 | 2 |
CCCCN(C)C(=O)CSC[C@@H]1CN(CC)C(=O)O1 | 848,435,735 | YWFKLRVFEHAJAM-NSHDSACASA-N | 288.413 | 1.819 | 0 | 10 | CDAE | null | CCCCN(C)C(=O)CSC[C@@H]1CN(CC)C(=O)O1 | true | CCCCC(C)C(C)CCCC1CC(C)C(CC)C1 | O=C1NCCO1 | 288.413 | 77.386 | 1.8188 | 4 | 0 |
CCN(C(=O)CN(C)C(=O)OC)c1cccnc1C | 496,982,632 | BNNPRYCORPHYFV-UHFFFAOYSA-N | 265.313 | 1.441 | 0 | 10 | CDAE | null | CCN(C(=O)CN(C)C(=O)OC)c1cccnc1C | true | CCC(C)C(C)CC(C)C(CC)C1CCCCC1C | c1ccncc1 | 265.313 | 72.036 | 1.44112 | 4 | 0 |
C[C@@H](N)C1(Cc2nn(C)nc2Br)CC1 | 2,209,641,769 | DGAWHXVTDNYESV-ZCFIWIBFSA-N | 259.151 | 1.248 | 0 | 10 | CDAE | null | C[C@@H](N)C1(Cc2nn(C)nc2Br)CC1 | true | CC1CC(C)C(CC2(C(C)C)CC2)C1 | c1n[nH]nc1CC1CC1 | 259.151 | 57.7234 | 1.2475 | 4 | 1 |
C[C@]12CCO[C@@H]1[C@H](Nc1ncccc1C(N)=S)C2 | 2,036,583,282 | MFFWNYFSIIUGOH-GIPNMCIBSA-N | 263.366 | 1.695 | 0 | 10 | CDAE | null | C[C@]12CCO[C@@H]1[C@H](Nc1ncccc1C(N)=S)C2 | true | CC(C)C1CCCCC1CC1CC2(C)CCCC12 | c1ccc(NC2CC3CCOC32)nc1 | 263.366 | 74.6161 | 1.6952 | 4 | 2 |
C[C@@H]1CN(c2cc(N)nc(C(F)(F)F)n2)C[C@@H]1CCN | 2,173,827,504 | HDRRHBURUVGMMN-SFYZADRCSA-N | 289.305 | 1.499 | 0 | 10 | CDAE | null | C[C@@H]1CN(c2cc(N)nc(C(F)(F)F)n2)C[C@@H]1CCN | true | CCCC1CC(C2CC(C)CC(C(C)(C)C)C2)CC1C | c1cc(N2CCCC2)ncn1 | 289.305 | 69.9848 | 1.4987 | 5 | 2 |
CO[C@@H]1CN(c2nc(C[C@@H](C)N)cs2)CC[C@@H]1C | 2,254,175,016 | UGFNMSPWMGFSHN-HOSYDEDBSA-N | 269.414 | 1.894 | 0 | 10 | CDAE | null | CO[C@@H]1CN(c2nc(C[C@@H](C)N)cs2)CC[C@@H]1C | true | CCC1CC(C2CCC(CC(C)C)C2)CCC1C | c1csc(N2CCCCC2)n1 | 269.414 | 76.2584 | 1.894 | 5 | 1 |
Cc1nnc(Cn2ccc3cc(C(=O)O)ccc32)[nH]1 | 311,588,623 | ZKMRXCLKASZRMG-UHFFFAOYSA-N | 256.265 | 1.814 | 0 | 10 | CDAE | null | Cc1nnc(Cn2ccc3cc(C(=O)O)ccc32)[nH]1 | true | CC1CCC(CC2CCC3CC(C(C)C)CCC23)C1 | c1ccc2c(c1)ccn2Cc1nnc[nH]1 | 256.265 | 69.119 | 1.81432 | 4 | 2 |
Nc1cc(NC(=O)c2cccn3nccc23)ccn1 | 723,520,632 | CMGROZUHUIFUAD-UHFFFAOYSA-N | 253.265 | 1.564 | 0 | 10 | CDAE | null | Nc1cc(NC(=O)c2cccn3nccc23)ccn1 | true | CC1CCCC(CC(C)C2CCCC3CCCC32)C1 | O=C(Nc1ccncc1)c1cccn2nccc12 | 253.265 | 71.7946 | 1.5638 | 5 | 2 |
O=C(NC[C@@H]1CCC2(CCC2)[C@@H]1O)[C@@H]1C[C@@H]2CC[C@H]1N2 | 1,924,846,873 | LBQOSVDDQBFPMS-ODXJTPSBSA-N | 278.396 | 1.184 | 0 | 10 | CDAE | null | O=C(NC[C@@H]1CCC2(CCC2)[C@@H]1O)[C@@H]1C[C@@H]2CC[C@H]1N2 | true | CC(CCC1CCC2(CCC2)C1C)C1CC2CCC1C2 | O=C(NCC1CCC2(CCC2)C1)C1CC2CCC1N2 | 278.396 | 76.0772 | 1.1843 | 3 | 3 |
COCCN(C[C@@H]1NCC12CCOCC2)C1CCC1 | 2,352,882,790 | FZDHKVZUCPKRBH-AWEZNQCLSA-N | 268.401 | 1.256 | 0 | 10 | CDAE | null | COCCN(C[C@@H]1NCC12CCOCC2)C1CCC1 | true | CCCCC(CC1CCC12CCCCC2)C1CCC1 | C1CC(NCC2NCC23CCOCC3)C1 | 268.401 | 75.3647 | 1.2559 | 4 | 1 |
C[C@@H](CC(=O)NS(=O)(=O)CC1CCC1)C(F)(F)F | 860,625,533 | PNNGAZRGKIUTMY-ZETCQYMHSA-N | 287.303 | 1.821 | 0 | 10 | CDAE | null | C[C@@H](CC(=O)NS(=O)(=O)CC1CCC1)C(F)(F)F | true | CC(CC(C)C(C)(C)C)CC(C)(C)CC1CCC1 | C1CCC1 | 287.303 | 59.1065 | 1.821 | 3 | 1 |
C[C@]12CCO[C@@H]1[C@@H](NCCN=S1(=O)CCCC1)C2 | 1,913,890,338 | QNPUKECCBWBQLL-YNEHKIRRSA-N | 272.414 | 1.405 | 0 | 10 | CDAE | null | C[C@]12CCO[C@@H]1[C@@H](NCCN=S1(=O)CCCC1)C2 | true | CC1(CCCCC2CC3(C)CCCC23)CCCC1 | O=S1(=NCCNC2CC3CCOC32)CCCC1 | 272.414 | 73.2771 | 1.4053 | 4 | 1 |
C[C@H](N[C@@H]1COC[C@H]1CO)c1ccc2c(c1)OCO2 | 2,090,323,785 | DCYBVXVHHZHNFW-MVWJERBFSA-N | 265.309 | 1.073 | 0 | 10 | CDAE | null | C[C@H](N[C@@H]1COC[C@H]1CO)c1ccc2c(c1)OCO2 | true | CCC1CCCC1CC(C)C1CCC2CCCC2C1 | c1cc2c(cc1CNC1CCOC1)OCO2 | 265.309 | 69.2985 | 1.0732 | 5 | 2 |
Cc1nn(C)cc1[C@@H](NN)C1C[C@@H]2CC[C@H](C1)S2 | 716,011,688 | FGOOVOFVKKMLRI-UIFQDHKGSA-N | 266.414 | 1.907 | 0 | 10 | CDAE | null | Cc1nn(C)cc1[C@@H](NN)C1C[C@H]2CC[C@@H](C1)S2 | false | CCC(C1CC2CCC(C2)C1)C1CC(C)CC1C | c1n[nH]cc1CC1CC2CCC(C1)S2 | 266.414 | 75.1341 | 1.90712 | 5 | 2 |
CC(C)[C@@H](C)C(=O)N[C@]1(C)CCN(CCn2cncn2)C1 | 1,421,222,226 | NRCAHHNKERSOBR-UKRRQHHQSA-N | 293.415 | 1.151 | 0 | 10 | CDAE | null | CC(C)[C@@H](C)C(=O)N[C@]1(C)CCN(CCn2cncn2)C1 | true | CC(C)C(C)C(C)CC1(C)CCC(CCC2CCCC2)C1 | c1ncn(CCN2CCCC2)n1 | 293.415 | 81.6287 | 1.1508 | 5 | 1 |
CN([C@@H]1CC[C@@]12CCCO2)[C@](C)(C(=O)O)C1CC1 | 2,326,338,852 | VTOXOGUHZUCPEI-XBFCOCLRSA-N | 253.342 | 1.883 | 0 | 10 | CDAE | null | CN([C@@H]1CC[C@@]12CCCO2)[C@](C)(C(=O)O)C1CC1 | true | CC(C)C(C)(C1CC1)C(C)C1CCC12CCCC2 | C1COC2(C1)CCC2NCC1CC1 | 253.342 | 67.4668 | 1.8831 | 3 | 1 |
COC(=O)[C@](N)(CSC[C@H]1CCCO1)C1CC1 | 234,585,408 | DGMMIHVEYYOEDY-PWSUYJOCSA-N | 259.371 | 1.179 | 0 | 10 | CDAE | null | COC(=O)[C@](N)(CSC[C@H]1CCCO1)C1CC1 | true | CCC(C)C(C)(CCCC1CCCC1)C1CC1 | C1COC(CSCCC2CC2)C1 | 259.371 | 67.9574 | 1.1791 | 5 | 1 |
CC[C@@]1(CNc2cnn(C)c2OC)CCCNC1 | 2,049,780,093 | FRTOMJFBIZDRIC-CYBMUJFWSA-N | 252.362 | 1.62 | 0 | 10 | CDAE | null | CC[C@@]1(CNc2cnn(C)c2OC)CCCNC1 | true | CCC1C(C)CCC1CCC1(CC)CCCCC1 | c1n[nH]cc1NCC1CCCNC1 | 252.362 | 73.0774 | 1.6204 | 5 | 2 |
CCOC(=O)[C@@H](COC)OC(=O)C=Cc1ccco1 | 2,309,172,322 | IOAMDSAODUBABX-LLVKDONJSA-N | 268.265 | 1.414 | 0 | 10 | CDAE | null | CCOC(=O)[C@@H](COC)OC(=O)C=Cc1ccco1 | true | CCCC(C)C(CCC)CC(C)CCC1CCCC1 | c1ccoc1 | 268.265 | 66.131 | 1.4141 | 6 | 0 |
Cc1ncccc1[C@@](C)(O)CC1CS(=O)(=O)C1 | 2,007,676,848 | JVLBXLVZTJGMSZ-LBPRGKRZSA-N | 255.339 | 1.032 | 0 | 10 | CDAE | null | Cc1ncccc1[C@@](C)(O)CC1CS(=O)(=O)C1 | true | CC1CCCCC1C(C)(C)CC1CC(C)(C)C1 | O=S1(=O)CC(CCc2cccnc2)C1 | 255.339 | 65.3056 | 1.03222 | 4 | 1 |
CCC[C@@]1(O)CCCN(C(=O)O[C@H]2CCNC2)C1 | 2,028,529,083 | AONCCHJICYSMOM-WCQYABFASA-N | 256.346 | 1.112 | 0 | 10 | CDAE | null | CCC[C@@]1(O)CCCN(C(=O)O[C@H]2CCNC2)C1 | true | CCCC1(C)CCCC(C(C)CC2CCCC2)C1 | O=C(OC1CCNC1)N1CCCCC1 | 256.346 | 68.4205 | 1.1119 | 4 | 2 |
N[C@H]1CC[C@H]1CNS(=O)(=O)c1ccc2c(c1)CCC2 | 2,116,761,366 | NDXWVIJEDOKRGV-JSGCOSHPSA-N | 280.393 | 1.191 | 0 | 10 | CDAE | null | N[C@H]1CC[C@H]1CNS(=O)(=O)c1ccc2c(c1)CCC2 | true | CC1CCC1CCC(C)(C)C1CCC2CCCC2C1 | O=S(=O)(NCC1CCC1)c1ccc2c(c1)CCC2 | 280.393 | 74.3549 | 1.1909 | 3 | 2 |
CC1(C)C[C@@H](OC(=O)[C@@H]2CNCC23CCC3)CO1 | 2,052,239,383 | GLHWRSCMVPLCIG-MNOVXSKESA-N | 253.342 | 1.487 | 0 | 10 | CDAE | null | CC1(C)C[C@@H](OC(=O)[C@@H]2CNCC23CCC3)CO1 | true | CC(CC1CCC(C)(C)C1)C1CCCC12CCC2 | O=C(OC1CCOC1)C1CNCC12CCC2 | 253.342 | 67.1717 | 1.4868 | 4 | 1 |
CN[C@@H](c1nc([C@@H]2CCCN(C)C2)no1)C(C)C | 2,054,574,152 | YNGGQPVLEKKCEI-GHMZBOCLSA-N | 252.362 | 1.795 | 0 | 10 | CDAE | null | CN[C@@H](c1nc([C@@H]2CCCN(C)C2)no1)C(C)C | true | CCC(C(C)C)C1CCC(C2CCCC(C)C2)C1 | c1nc(C2CCCNC2)no1 | 252.362 | 70.4087 | 1.7953 | 5 | 1 |
CS(=O)(=O)[C@H]1CC[C@@H](Nc2ccc(C(N)=S)nc2)C1 | 2,089,147,088 | PQVMOOKFFCLXBV-SCZZXKLOSA-N | 299.421 | 1.093 | 0 | 10 | CDAE | null | CS(=O)(=O)[C@H]1CC[C@@H](Nc2ccc(C(N)=S)nc2)C1 | true | CC(C)C1CCC(CC2CCC(C(C)(C)C)C2)CC1 | c1cncc(NC2CCCC2)c1 | 299.421 | 80.0179 | 1.0934 | 5 | 2 |
COCCNC[C@H]1CCCCN1C(=O)C1CC(OC)C1 | 1,570,086,470 | ODSOPROTVFLZEA-ROKHWSDSSA-N | 284.4 | 1.029 | 0 | 10 | CDAE | null | COCCNC[C@H]1CCCCN1C(=O)C1CC(OC)C1 | true | CCCCCCC1CCCCC1C(C)C1CC(CC)C1 | O=C(C1CCC1)N1CCCCC1 | 284.4 | 77.6187 | 1.0285 | 4 | 1 |
C[C@@]1(O)CCC[C@@H](NC(=O)N[C@H]2C[C@@H](CC(=O)O)C2)C1 | 2,182,121,683 | VHJJXQZYHVTUAK-NJBDSQKTSA-N | 284.356 | 1.233 | 0 | 10 | CDAE | null | C[C@@]1(O)CCC[C@@H](NC(=O)N[C@H]2C[C@@H](CC(=O)O)C2)C1 | true | CC(C)CC1CC(CC(C)CC2CCCC(C)(C)C2)C1 | O=C(NC1CCCCC1)NC1CCC1 | 284.356 | 73.312 | 1.2325 | 3 | 4 |
C[C@@H]1C[C@H]2CNC[C@H]2N1CCc1nc(-c2ccccc2)no1 | 2,062,111,812 | WMLWQRHQTWWZSN-VHDGCEQUSA-N | 298.39 | 1.961 | 0 | 10 | CDAE | null | C[C@@H]1C[C@H]2CNC[C@H]2N1CCc1nc(-c2ccccc2)no1 | true | CC1CC2CCCC2C1CCC1CCC(C2CCCCC2)C1 | c1ccc(-c2noc(CCN3CCC4CNCC43)n2)cc1 | 298.39 | 84.3707 | 1.9613 | 5 | 1 |
COCCNCc1ccc(CN2C[C@H]3COCC[C@H]32)s1 | 2,202,682,713 | YEIRCXKXTIWAMU-SWLSCSKDSA-N | 296.436 | 1.705 | 0 | 10 | CDAE | null | COCCNCc1ccc(CN2C[C@H]3COCC[C@H]32)s1 | true | CCCCCCC1CCC(CC2CC3CCCCC32)C1 | c1csc(CN2CC3COCCC32)c1 | 296.436 | 81.0257 | 1.7048 | 5 | 1 |
O=C(c1ccc(F)cn1)N1CCO[C@@H]([C@@H]2CCOC2)C1 | 1,965,102,786 | TWRPSYQSMDUROY-ZWNOBZJWSA-N | 280.299 | 1.098 | 0 | 10 | CDAE | null | O=C(c1ccc(F)cn1)N1CCO[C@@H]([C@@H]2CCOC2)C1 | true | CC1CCC(C(C)C2CCCC(C3CCCC3)C2)CC1 | O=C(c1ccccn1)N1CCOC(C2CCOC2)C1 | 280.299 | 68.7645 | 1.0982 | 4 | 0 |
CCCN(CCCCNCCOC)S(=O)(=O)C1CC1 | 1,913,584,929 | MYXVNRYKRBZCLA-UHFFFAOYSA-N | 292.445 | 1.207 | 0 | 10 | CDAE | null | CCCN(CCCCNCCOC)S(=O)(=O)C1CC1 | true | CCCCCCCCCC(CCC)C(C)(C)C1CC1 | C1CC1 | 292.445 | 77.7855 | 1.2068 | 4 | 1 |
CCc1nc(C(=O)N(C)Cc2ccccc2N)n[nH]1 | 2,092,733,192 | QOHJGGYOAJBTAH-UHFFFAOYSA-N | 259.313 | 1.222 | 0 | 10 | CDAE | null | CCc1nc(C(=O)N(C)Cc2ccccc2N)n[nH]1 | true | CCC1CCC(C(C)C(C)CC2CCCCC2C)C1 | O=C(NCc1ccccc1)c1nc[nH]n1 | 259.313 | 72.4126 | 1.2215 | 4 | 2 |
COc1cc(N(C)C2COC2)c(N)cc1Br | 1,993,788,585 | AHKZFANUZVZXIG-UHFFFAOYSA-N | 287.157 | 1.875 | 0 | 10 | CDAE | null | COc1cc(N(C)C2COC2)c(N)cc1Br | true | CCC1CC(C(C)C2CCC2)C(C)CC1C | c1ccc(NC2COC2)cc1 | 287.157 | 68.1164 | 1.8749 | 4 | 1 |
C[C@H](C(=O)OCC(=O)C1CCOCC1)[C@@H]1CCCO1 | 923,061,869 | YTPZLIIVMKOUOQ-GWCFXTLKSA-N | 270.325 | 1.34 | 0 | 10 | CDAE | null | C[C@H](C(=O)OCC(=O)C1CCOCC1)[C@@H]1CCCO1 | true | CC(CCC(C)C(C)C1CCCC1)C1CCCCC1 | O=C(CC1CCCO1)OCC(=O)C1CCOCC1 | 270.325 | 67.647 | 1.3404 | 5 | 0 |
CCn1cc(N[C@@]2(C(=O)O)COCC2(C)C)cn1 | 2,322,490,907 | MBHCKYFLAQKLLA-GFCCVEGCSA-N | 253.302 | 1.195 | 0 | 10 | CDAE | null | CCn1cc(N[C@@]2(C(=O)O)COCC2(C)C)cn1 | true | CCC1CCC(CC2(C(C)C)CCCC2(C)C)C1 | c1n[nH]cc1NC1CCOC1 | 253.302 | 66.4905 | 1.1947 | 5 | 2 |
CCc1cc([C@@H](O)CNC(=O)OC(C)(C)C)n(C)n1 | 1,881,214,023 | FVQGURFDBLTWKT-NSHDSACASA-N | 269.345 | 1.541 | 0 | 10 | CDAE | null | CCc1cc([C@@H](O)CNC(=O)OC(C)(C)C)n(C)n1 | true | CCC1CC(C)C(C(C)CCC(C)CC(C)(C)C)C1 | c1cn[nH]c1 | 269.345 | 71.7825 | 1.5406 | 5 | 2 |
Cc1[nH]ccc(=N[C@H]2CCCN[C@@H]2C(F)(F)F)c1N | 2,344,105,505 | BMPOWVRTMZVRIL-ONGXEEELSA-N | 274.29 | 1.489 | 0 | 10 | CDAE | null | Cc1[nH]ccc(=N[C@H]2CCCN[C@@H]2C(F)(F)F)c1N | true | CC1CCCC(CC2CCCCC2C(C)(C)C)C1C | c1cc(=NC2CCCNC2)cc[nH]1 | 274.29 | 66.3728 | 1.48892 | 3 | 3 |
CC/C(C)=C\C(=O)N1C[C@H](N[C@H](C)C(=O)NC)C(C)(C)C1 | 1,278,639,877 | NCIYPKNCLVIAFQ-ASDJVNKTSA-N | 295.427 | 1.304 | 0 | 10 | CDAE | null | CC/C(C)=C\C(=O)N1C[C@H](N[C@H](C)C(=O)NC)C(C)(C)C1 | true | CCC(C)C(C)CC1CC(C(C)CC(C)CC)CC1(C)C | C1CCNC1 | 295.427 | 84.8614 | 1.3038 | 3 | 2 |
CC(C)(C)[C@@]1(O)CCN(C(=O)[C@@H]2C[C@]23C[C@@H](N)C3)C1 | 2,330,809,696 | NYPJFYOOHBEPKF-LWWSYDQCSA-N | 266.385 | 1.123 | 0 | 10 | CDAE | null | CC(C)(C)[C@@]1(O)CCN(C(=O)[C@@H]2C[C@]23C[C@@H](N)C3)C1 | true | CC1CC2(C1)CC2C(C)C1CCC(C)(C(C)(C)C)C1 | O=C(C1CC12CCC2)N1CCCC1 | 266.385 | 73.3512 | 1.1233 | 3 | 2 |
Nc1c(F)cc(F)cc1N[C@@H]1CNCC12CCOCC2 | 2,191,608,357 | BPAMRZQXZYKEKU-GFCCVEGCSA-N | 283.322 | 1.728 | 0 | 10 | CDAE | null | Nc1c(F)cc(F)cc1N[C@@H]1CNCC12CCOCC2 | true | CC1CC(C)C(C)C(CC2CCCC23CCCCC3)C1 | c1ccc(NC2CNCC23CCOCC3)cc1 | 283.322 | 73.5368 | 1.7275 | 4 | 3 |
Cc1ncn(C)c1CN1C(=O)c2ccc(N)cc2C1=O | 2,188,525,670 | GYUSGIVYCLJKAO-UHFFFAOYSA-N | 270.292 | 1.107 | 0 | 10 | CDAE | null | Cc1ncn(C)c1CN1C(=O)c2ccc(N)cc2C1=O | true | CC1CCC2C(C)C(CC3C(C)CCC3C)C(C)C2C1 | O=C1c2ccccc2C(=O)N1Cc1cnc[nH]1 | 270.292 | 73.0034 | 1.10692 | 5 | 1 |
C[C@]1(c2nc(Cn3ccnn3)no2)CCOc2ccccc21 | 924,106,553 | OEDYKAJUAWQFRJ-HNNXBMFYSA-N | 297.318 | 1.798 | 0 | 10 | CDAE | null | C[C@]1(c2nc(Cn3ccnn3)no2)CCOc2ccccc21 | true | CC1(C2CCC(CC3CCCC3)C2)CCCC2CCCCC21 | c1ccc2c(c1)OCCC2c1nc(Cn2ccnn2)no1 | 297.318 | 76.43 | 1.7979 | 7 | 0 |
CO[C@@](C)(CO)CNC(=S)Nc1ccccc1 | 848,647,189 | WMBOXKNSANUQMH-GFCCVEGCSA-N | 254.355 | 1.37 | 0 | 10 | CDAE | null | CO[C@@](C)(CO)CNC(=S)Nc1ccccc1 | true | CCC(C)(CC)CCC(C)CC1CCCCC1 | c1ccccc1 | 254.355 | 73.1652 | 1.3704 | 3 | 3 |
Cc1cc(CO)ccc1S(=O)(=O)N[C@@H]1C[C@@H](C)[C@H]1C | 385,594,480 | XMTJRESZIFQKNI-IRUJWGPZSA-N | 283.393 | 1.81 | 0 | 10 | CDAE | null | Cc1cc(CO)ccc1S(=O)(=O)N[C@@H]1C[C@@H](C)[C@H]1C | true | CCC1CCC(C(C)(C)CC2CC(C)C2C)C(C)C1 | O=S(=O)(NC1CCC1)c1ccccc1 | 283.393 | 74.1563 | 1.81012 | 3 | 2 |
CC(C)c1nsc(CN2CC[C@@H](C)[C@H]2CO)n1 | 1,119,841,832 | PGNBWJMEGFUZMD-NXEZZACHSA-N | 255.387 | 1.864 | 0 | 10 | CDAE | null | CC(C)c1nsc(CN2CC[C@@H](C)[C@H]2CO)n1 | true | CCC1C(C)CCC1CC1CCC(C(C)C)C1 | c1nsc(CN2CCCC2)n1 | 255.387 | 69.0628 | 1.8642 | 5 | 1 |
CCN[C@@H](c1nnc(C2CCCC2)s1)C1(O)COC1 | 2,139,947,496 | UVNPPVXCYDFIDD-JTQLQIEISA-N | 283.397 | 1.608 | 0 | 10 | CDAE | null | CCN[C@@H](c1nnc(C2CCCC2)s1)C1(O)COC1 | true | CCCC(C1CCC(C2CCCC2)C1)C1(C)CCC1 | C1CCC(c2nnc(CC3COC3)s2)C1 | 283.397 | 73.3045 | 1.6076 | 6 | 2 |
CC(C)[C@@H]1C[C@H]1NC(=O)N1CC[C@H]2CN(C)C[C@@H]21 | 895,310,644 | QRNPHPLCAHPNSN-RVMXOQNASA-N | 251.374 | 1.376 | 0 | 10 | CDAE | null | CC(C)[C@@H]1C[C@H]1NC(=O)N1CC[C@H]2CN(C)C[C@@H]21 | true | CC1CC2CCC(C(C)CC3CC3C(C)C)C2C1 | O=C(NC1CC1)N1CCC2CNCC21 | 251.374 | 71.3627 | 1.3764 | 2 | 1 |
Cn1nccc1CCC(=O)N[C@H](CCO)c1cccs1 | 773,372,476 | ALNSGICHKLFRGV-GFCCVEGCSA-N | 293.392 | 1.654 | 0 | 10 | CDAE | null | Cn1nccc1CCC(=O)N[C@H](CCO)c1cccs1 | true | CCCC(CC(C)CCC1CCCC1C)C1CCCC1 | O=C(CCc1ccn[nH]1)NCc1cccs1 | 293.392 | 78.4345 | 1.6541 | 5 | 2 |
CC1(C)CN(C(=O)CC[C@@H]2CC[C@@H](N)C2)CCCO1 | 2,138,455,372 | IPYVAMFIDGOHOC-QWHCGFSZSA-N | 268.401 | 1.922 | 0 | 10 | CDAE | null | CC1(C)CN(C(=O)CC[C@@H]2CC[C@@H](N)C2)CCCO1 | true | CC1CCC(CCC(C)C2CCCCC(C)(C)C2)C1 | O=C(CCC1CCCC1)N1CCCOCC1 | 268.401 | 75.7784 | 1.9215 | 3 | 1 |
Cn1nnc2c(C(=O)[C@@H](O)[C@@]3(C)CC3(C)C)cccc21 | 2,147,240,101 | ZLDWNNRGSZAQDK-UKRRQHHQSA-N | 273.336 | 1.948 | 0 | 10 | CDAE | null | Cn1nnc2c(C(=O)[C@@H](O)[C@@]3(C)CC3(C)C)cccc21 | true | CC1CCC2C1CCCC2C(C)C(C)C1(C)CC1(C)C | O=C(CC1CC1)c1cccc2[nH]nnc12 | 273.336 | 75.3513 | 1.9481 | 5 | 1 |
COCC(C)(COC)N1C[C@@H](C)[C@@H](CNC(C)C)C1 | 2,113,117,337 | IKZHITBNTSMWSX-KGLIPLIRSA-N | 272.433 | 1.604 | 0 | 10 | CDAE | null | COCC(C)(COC)N1C[C@H](CNC(C)C)[C@H](C)C1 | false | CCCC(C)(CCC)C1CC(C)C(CCC(C)C)C1 | C1CCNC1 | 272.433 | 79.5227 | 1.6038 | 4 | 1 |
CO[C@H](CN(C)C[C@H]1COCCC(F)(F)[C@@H]1O)C1CC1 | 2,153,411,247 | IDNRBGCTCWPANX-YNEHKIRRSA-N | 293.354 | 1.376 | 0 | 10 | CDAE | null | CO[C@H](CN(C)C[C@H]1COCCC(F)(F)[C@@H]1O)C1CC1 | true | CCC(CC(C)CC1CCCCC(C)(C)C1C)C1CC1 | C1CCC(CNCCC2CC2)COC1 | 293.354 | 70.8978 | 1.3759 | 4 | 1 |
COCCNC[C@H]1CCCCN1C(=O)[C@H]1CC1(F)F | 1,501,871,059 | HRGSFDKYXHOUIQ-GHMZBOCLSA-N | 276.327 | 1.259 | 0 | 10 | CDAE | null | COCCNC[C@H]1CCCCN1C(=O)[C@H]1CC1(F)F | true | CCCCCCC1CCCCC1C(C)C1CC1(C)C | O=C(C1CC1)N1CCCCC1 | 276.327 | 67.1517 | 1.2587 | 3 | 1 |
Cc1nc(OC[C@@]2(CN)CCCOC2)c(Cl)cc1N | 1,904,336,872 | CAHPXNFEXYSIAQ-CYBMUJFWSA-N | 285.775 | 1.76 | 0 | 10 | CDAE | null | Cc1nc(OC[C@@]2(CN)CCCOC2)c(Cl)cc1N | true | CCC1(CCC2CC(C)C(C)CC2C)CCCCC1 | c1ccc(OCC2CCCOC2)nc1 | 285.775 | 75.4318 | 1.75992 | 5 | 2 |
O=C(CC1(O)CCCC1)NC1CC2(CSC2)C1 | 871,509,725 | OJFZJPHYBXOAJO-UHFFFAOYSA-N | 255.383 | 1.693 | 0 | 10 | CDAE | null | O=C(CC1(O)CCCC1)NC1CC2(CSC2)C1 | true | CC(CC1CC2(CCC2)C1)CC1(C)CCCC1 | O=C(CC1CCCC1)NC1CC2(CSC2)C1 | 255.383 | 68.9575 | 1.6934 | 3 | 2 |
C[C@@H](N)C1CCN(Cc2csc(N(C)C)n2)CC1 | 699,280,794 | HAGZSYJKISBKEF-SNVBAGLBSA-N | 268.43 | 1.768 | 0 | 10 | CDAE | null | C[C@@H](N)C1CCN(Cc2csc(N(C)C)n2)CC1 | true | CC(C)C1CCC(CC2CCC(C(C)C)C2)CC1 | c1nc(CN2CCCCC2)cs1 | 268.43 | 78.0914 | 1.7683 | 5 | 1 |
O[C@]1(c2cnc3n2CCOC3)CCC12CCOCC2 | 2,341,679,062 | UKAHFJRDTRHANQ-AWEZNQCLSA-N | 264.325 | 1.192 | 0 | 10 | CDAE | null | O[C@]1(c2cnc3n2CCOC3)CCC12CCOCC2 | true | CC1(C2CCC3CCCCC32)CCC12CCCCC2 | c1nc2n(c1C1CCC13CCOCC3)CCOC2 | 264.325 | 67.4998 | 1.1915 | 5 | 1 |
CC(C)n1cc([C@@H](CN)N2C[C@@H](C)C[C@@H](C)C2)nn1 | 311,971,207 | MSHMHAUTNYOFBA-MBNYWOFBSA-N | 265.405 | 1.837 | 0 | 10 | CDAE | null | CC(C)n1cc([C@@H](CN)N2C[C@H](C)C[C@H](C)C2)nn1 | false | CCC(C1CC(C)CC(C)C1)C1CCC(C(C)C)C1 | c1[nH]nnc1CN1CCCCC1 | 265.405 | 76.7204 | 1.8367 | 5 | 1 |
CCNCC1(N2C[C@@H](COC)C(C)(C)C2)CCOCC1 | 2,175,263,404 | MDBAUXNPTWVXSH-AWEZNQCLSA-N | 284.444 | 1.75 | 0 | 10 | CDAE | null | CCNCC1(N2C[C@@H](COC)C(C)(C)C2)CCOCC1 | true | CCCCC1(C2CC(CCC)C(C)(C)C2)CCCCC1 | C1CCN(C2CCOCC2)C1 | 284.444 | 82.0477 | 1.7495 | 4 | 1 |
O=C(O)[C@@H]1C[C@H]2COCC[C@@H]2N(CCCC(F)F)C1 | 2,122,956,164 | HTLDAKORJWKJGM-VWYCJHECSA-N | 277.311 | 1.843 | 0 | 10 | CDAE | null | O=C(O)[C@@H]1C[C@H]2COCC[C@@H]2N(CCCC(F)F)C1 | true | CC(C)CCCC1CC(C(C)C)CC2CCCCC21 | C1CNC2CCOCC2C1 | 277.311 | 65.2678 | 1.8433 | 3 | 1 |
O=C([C@@H]1CC2(CCC2)CN1)N1CCCO[C@H]2CCC[C@@H]21 | 2,170,169,810 | XARMTAVGLVMOPX-IHRRRGAJSA-N | 278.396 | 1.689 | 0 | 10 | CDAE | null | O=C([C@@H]1CC2(CCC2)CN1)N1CCCO[C@H]2CCC[C@@H]21 | true | CC(C1CCC2(CCC2)C1)C1CCCCC2CCCC21 | O=C(C1CC2(CCC2)CN1)N1CCCOC2CCCC21 | 278.396 | 76.4007 | 1.6886 | 3 | 1 |
Cc1cnnc(C2(OCCN)[C@H]3CCC[C@H]2COC3)c1 | 2,292,784,561 | MEYPOZSQDAPPFU-STQMWFEESA-N | 277.368 | 1.402 | 0 | 10 | CDAE | null | Cc1cnnc(C2(OCCN)[C@H]3CCC[C@H]2COC3)c1 | true | CCCCC1(C2CCCC(C)C2)C2CCCC1CCC2 | c1cnnc(C2C3CCCC2COC3)c1 | 277.368 | 75.1034 | 1.40212 | 5 | 1 |
Cc1cc([C@H](N)[C@@](C)(O)[C@@H]2CCCCO2)c(C)nn1 | 2,101,753,175 | UROYRTMEDOZKDU-IHRRRGAJSA-N | 265.357 | 1.413 | 0 | 10 | CDAE | null | Cc1cc([C@H](N)[C@@](C)(O)[C@@H]2CCCCO2)c(C)nn1 | true | CC1CCC(C)C(C(C)C(C)(C)C2CCCCC2)C1 | c1cc(CCC2CCCCO2)cnn1 | 265.357 | 72.6492 | 1.41334 | 5 | 2 |
O=C(O)c1c[nH]nc1CNc1cnnc2ccccc12 | 2,235,330,973 | MJZAZTHMAWMYIH-UHFFFAOYSA-N | 269.264 | 1.663 | 0 | 10 | CDAE | null | O=C(O)c1c[nH]nc1CNc1cnnc2ccccc12 | true | CC(C)C1CCCC1CCC1CCCC2CCCCC21 | c1ccc2c(NCc3cc[nH]n3)cnnc2c1 | 269.264 | 72.4117 | 1.6632 | 5 | 3 |
C[C@@H]1CC[C@H]([C@H](N)CN(C)CC2CC(C)(F)C2)O1 | 2,065,833,981 | VOPMQFCWLVBXFX-LYPMUSHJSA-N | 258.381 | 1.951 | 0 | 10 | CDAE | null | C[C@@H]1CC[C@H]([C@H](N)CN(C)CC2CC(C)(F)C2)O1 | true | CC(CC1CC(C)(C)C1)CC(C)C1CCC(C)C1 | C1CC(CNCCC2CCCO2)C1 | 258.381 | 71.2784 | 1.9512 | 3 | 1 |
Cc1nc(C(=O)N2CCC[C@@](O)(CN(C)C)C2)c(C)s1 | 670,377,822 | GOODOZMTNAWOKS-CQSZACIVSA-N | 297.424 | 1.289 | 0 | 10 | CDAE | null | Cc1nc(C(=O)N2CCC[C@@](O)(CN(C)C)C2)c(C)s1 | true | CC(C)CC1(C)CCCC(C(C)C2CC(C)CC2C)C1 | O=C(c1cscn1)N1CCCCC1 | 297.424 | 80.2293 | 1.28864 | 5 | 1 |
O=C(CN1C[C@H]2C[C@H]1[C@H]2CO)Nc1cc(F)ccc1F | 2,203,021,669 | QCQXASOMNBCRMZ-DVYJOKAKSA-N | 282.29 | 1.216 | 0 | 10 | CDAE | null | O=C(CN1C[C@H]2C[C@H]1[C@H]2CO)Nc1cc(F)ccc1F | true | CCC1C2CC(CC(C)CC3CC(C)CCC3C)C1C2 | O=C(CN1CC2CC1C2)Nc1ccccc1 | 282.29 | 69.0315 | 1.2159 | 3 | 2 |
Cc1c(Cl)c(C(=O)N2CC[C@@H]3NCC[C@@H]3C2)nn1C | 335,420,929 | CYRYTNIOMIDYPA-ZJUUUORDSA-N | 282.775 | 1.206 | 0 | 10 | CDAE | null | Cc1c(Cl)c(C(=O)N2CC[C@@H]3NCC[C@@H]3C2)nn1C | true | CC1CC(C(C)C2CCC3CCCC3C2)C(C)C1C | O=C(c1cc[nH]n1)N1CCC2NCCC2C1 | 282.775 | 73.3732 | 1.20592 | 4 | 1 |
CCCN(CC)CCNC(=O)C(=O)N1C[C@@H](C)CC[C@@H]1C | 360,171,703 | PRLXLVYFVUJGRX-KBPBESRZSA-N | 297.443 | 1.482 | 0 | 10 | CDAE | null | CCCN(CC)CCNC(=O)C(=O)N1C[C@@H](C)CC[C@@H]1C | true | CCCC(CC)CCCC(C)C(C)C1CC(C)CCC1C | C1CCNCC1 | 297.443 | 84.9877 | 1.4815 | 3 | 1 |
CCc1c(C(=O)O)nnn1[C@@H]1CCCC[C@@H]1OC | 310,981,236 | DYQZAKJTHRKYCX-ZJUUUORDSA-N | 253.302 | 1.669 | 0 | 10 | CDAE | null | CCc1c(C(=O)O)nnn1[C@@H]1CCCC[C@@H]1OC | true | CCC1CCCCC1C1CCC(C(C)C)C1CC | c1cn(C2CCCCC2)nn1 | 253.302 | 64.6613 | 1.6688 | 5 | 1 |
CO[C@@H]1C[C@H](N)[C@H]([S@](=O)CC2(C)CCC2)[C@@H]1OC | 2,261,494,756 | FPKGOTCRWAMHEF-VQORAFSXSA-N | 275.414 | 1.055 | 0 | 10 | CDAE | null | CO[C@H]1[C@@H]([S@](=O)CC2(C)CCC2)[C@@H](N)C[C@H]1OC | false | CCC1CC(C)C(C(C)CC2(C)CCC2)C1CC | O=S(CC1CCC1)C1CCCC1 | 275.414 | 72.9418 | 1.0549 | 4 | 1 |
COc1cccc([C@@H](N)C[C@H](C)CS(C)(=O)=O)n1 | 2,037,164,947 | UVWJRVRLLOTMDY-UWVGGRQHSA-N | 272.37 | 1.161 | 0 | 10 | CDAE | null | COc1cccc([C@@H](N)C[C@H](C)CS(C)(=O)=O)n1 | true | CCC1CCCC(C(C)CC(C)CC(C)(C)C)C1 | c1ccncc1 | 272.37 | 71.2092 | 1.1608 | 5 | 1 |
COC[C@@H]1CN(C[C@H](C(=N)N)C2CC2)CC(C)(C)O1 | 2,121,305,368 | GRXGUXIFOQLWGA-RYUDHWBXSA-N | 269.389 | 1.074 | 0 | 10 | CDAE | null | COC[C@@H]1CN(C[C@H](C(=N)N)C2CC2)CC(C)(C)O1 | true | CCCC1CC(CC(C(C)C)C2CC2)CC(C)(C)C1 | C1CN(CCC2CC2)CCO1 | 269.389 | 75.3961 | 1.07437 | 4 | 2 |
CCCc1nc(N)cc(N[C@@]23COC[C@@H]2C3(F)F)n1 | 2,105,585,841 | UQCWWXQIDGNKKI-CPCISQLKSA-N | 270.283 | 1.457 | 0 | 10 | CDAE | null | CCCc1nc(N)cc(N[C@@]23COC[C@@H]2C3(F)F)n1 | true | CCCC1CC(C)CC(CC23CCCC2C3(C)C)C1 | c1cc(NC23COCC2C3)ncn1 | 270.283 | 66.0491 | 1.4573 | 5 | 2 |
CCc1nnsc1CN1C[C@H](CC)C[C@H]1C(=O)O | 2,314,416,344 | MSGDGIMQZFPDGU-SCZZXKLOSA-N | 269.37 | 1.786 | 0 | 10 | CDAE | null | CCc1nnsc1CN1C[C@H](CC)C[C@H]1C(=O)O | true | CCC1CC(CC2CCCC2CC)C(C(C)C)C1 | c1nnsc1CN1CCCC1 | 269.37 | 69.5188 | 1.7856 | 5 | 1 |
CO[C@@H]1CC([C@@H](NN)c2cnccc2C)C[C@H]1OC | 2,118,210,675 | OHQDVMJPIRIVLB-MGPQQGTHSA-N | 265.357 | 1.334 | 0 | 10 | CDAE | null | CO[C@@H]1CC([C@@H](NN)c2cnccc2C)C[C@H]1OC | true | CCC1CC(C(CC)C2CCCCC2C)CC1CC | c1cncc(CC2CCCC2)c1 | 265.357 | 73.3561 | 1.33442 | 5 | 2 |
CC(C)(C)[C@@](CN)(C(=O)O)N1Cc2ncsc2C1 | 2,323,677,132 | DQVZEQDYLOKLCR-GFCCVEGCSA-N | 269.37 | 1.287 | 0 | 10 | CDAE | null | CC(C)(C)[C@@](CN)(C(=O)O)N1Cc2ncsc2C1 | true | CCC(C(C)C)(C1CC2CCCC2C1)C(C)(C)C | c1nc2c(s1)CNC2 | 269.37 | 70.2372 | 1.2869 | 5 | 2 |
C[C@]12C[C@](C[C@H](NN)[C@@H]3C[C@H]4O[C@H]3[C@@H]3C[C@H]43)(CO1)C2 | 2,137,996,253 | VZUJEGGFIYZAAK-XVIDFWMZSA-N | 264.369 | 1.201 | 0 | 10 | CDAE | null | C[C@]12C[C@](C[C@H](NN)[C@@H]3C[C@H]4O[C@H]3[C@@H]3C[C@@H]34)(CO1)C2 | false | CCC(CC12CCC(C)(C1)C2)C1CC2CC1C1CC21 | C(CC12COC(C1)C2)C1CC2OC1C1CC21 | 264.369 | 70.1171 | 1.2009 | 4 | 2 |
CN([C@H](CO)[C@@H](N)C1CC1)[C@H]1CCC12CC(F)(F)C2 | 2,230,743,509 | SCAORTGJDMPZGV-WOPDTQHZSA-N | 274.355 | 1.594 | 0 | 10 | CDAE | null | CN([C@H](CO)[C@@H](N)C1CC1)[C@H]1CCC12CC(F)(F)C2 | true | CCC(C(C)C1CC1)C(C)C1CCC12CC(C)(C)C2 | C1CC2(C1)CCC2NCCC1CC1 | 274.355 | 68.9722 | 1.5943 | 3 | 2 |
C[C@@H]1OC2(C)CC1(CNC(=O)[C@H]1CC[C@H](C(=O)O)C1)C2 | 2,156,678,716 | UXSXJCZXQDMPBJ-AIEHMPGQSA-N | 281.352 | 1.561 | 0 | 10 | CDAE | null | C[C@@H]1OC2(C)CC1(CNC(=O)[C@H]1CC[C@H](C(=O)O)C1)C2 | true | CC(C)C1CCC(C(C)CCC23CC(C)(CC2C)C3)C1 | O=C(NCC12COC(C1)C2)C1CCCC1 | 281.352 | 72.0955 | 1.5611 | 3 | 2 |
CCC(C)(C)c1cn(CCNC(=O)C(C)C)nn1 | 630,587,111 | PXWLZKYBXMGHRC-UHFFFAOYSA-N | 252.362 | 1.738 | 0 | 10 | CDAE | null | CCC(C)(C)c1cn(CCNC(=O)C(C)C)nn1 | true | CCC(C)(C)C1CCC(CCCC(C)C(C)C)C1 | c1c[nH]nn1 | 252.362 | 71.1867 | 1.7379 | 4 | 1 |
CCCNCc1cnccc1N1CC(O)(C2CC2)C1 | 2,266,465,966 | UTFQPNCVDWKNCC-UHFFFAOYSA-N | 261.369 | 1.542 | 0 | 10 | CDAE | null | CCCNCc1cnccc1N1CC(O)(C2CC2)C1 | true | CCCCCC1CCCCC1C1CC(C)(C2CC2)C1 | c1cc(N2CC(C3CC3)C2)ccn1 | 261.369 | 76.1215 | 1.5423 | 4 | 2 |
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