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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C[C@@H](COC(F)(F)F)NC(=O)NC(C)(C)/C=C/C(=O)O | 2,173,388,387 | YMKICJONUXYSMU-KPJROHGDSA-N | 298.261 | 1.63 | 0 | 10 | CDAE | null | C[C@@H](COC(F)(F)F)NC(=O)NC(C)(C)/C=C/C(=O)O | true | CC(CCC(C)(C)C)CC(C)CC(C)(C)CCC(C)C | 298.261 | 63.9912 | 1.6299 | 3 | 3 | |
CCCN1CC[C@@H](CNC(=O)[C@]2(CN)CC23CCC3)C1 | 2,145,586,150 | REYBZFCPBCJALV-XJKSGUPXSA-N | 279.428 | 1.354 | 0 | 10 | CDAE | null | CCCN1CC[C@@H](CNC(=O)[C@]2(CN)CC23CCC3)C1 | true | CCCC1CCC(CCC(C)C2(CC)CC23CCC3)C1 | O=C(NCC1CCNC1)C1CC12CCC2 | 279.428 | 80.2361 | 1.3536 | 3 | 2 |
COCc1cc(F)ccc1C(=O)[C@H](O)C(C)(C)OC | 2,141,298,722 | PEVJIPUFRBCDIJ-ZDUSSCGKSA-N | 270.3 | 1.941 | 0 | 10 | CDAE | null | COCc1cc(F)ccc1C(=O)[C@H](O)C(C)(C)OC | true | CCCC1CC(C)CCC1C(C)C(C)C(C)(C)CC | c1ccccc1 | 270.3 | 68.5383 | 1.9407 | 4 | 1 |
C[C@@H]1Cc2ccccc2N1CC12CC(CO)(CO1)C2 | 2,143,257,940 | ROASDLUYGAAFPI-UWTIGNOOSA-N | 259.349 | 1.979 | 0 | 10 | CDAE | null | C[C@@H]1Cc2ccccc2N1CC12CC(CO)(CO1)C2 | true | CCC12CCC(CC3C(C)CC4CCCCC43)(C1)C2 | c1ccc2c(c1)CCN2CC12CC(CO1)C2 | 259.349 | 74.3898 | 1.9791 | 3 | 1 |
CCOCC(C)(C)CNC(=O)[C@H]1[C@H]2CC[C@H]1NC2 | 2,045,353,378 | JOCODGYAHCLBPQ-TUAOUCFPSA-N | 254.374 | 1.163 | 0 | 10 | CDAE | null | CCOCC(C)(C)CNC(=O)[C@H]1[C@H]2CC[C@H]1NC2 | true | CCCCC(C)(C)CCC(C)C1C2CCC1CC2 | C1CC2CC1CN2 | 254.374 | 71.2884 | 1.1633 | 3 | 2 |
CCn1nc(CN2CCCC[C@@H]2C(=N)NO)cc1C | 2,129,262,670 | FABBHOCEPMAQRJ-GFCCVEGCSA-N | 265.361 | 1.522 | 0 | 10 | CDAE | null | CCn1nc(CN2CCCC[C@@H]2C(=N)NO)cc1C | true | CCC(C)C1CCCCC1CC1CC(C)C(CC)C1 | c1cc(CN2CCCCC2)n[nH]1 | 265.361 | 73.3359 | 1.52199 | 5 | 3 |
CN1CCN(C)[C@H](Cc2nc3c(s2)[C@@H](N)CCC3)C1 | 252,720,534 | LBEOOVZGOYHPQA-MNOVXSKESA-N | 280.441 | 1.268 | 0 | 10 | CDAE | null | CN1CCN(C)[C@H](Cc2nc3c(s2)[C@@H](N)CCC3)C1 | true | CC1CCC(C)C(CC2CC3CCCC(C)C3C2)C1 | C1CCc2sc(CC3CNCCN3)nc2C1 | 280.441 | 79.5994 | 1.2675 | 5 | 1 |
CN[C@]1(CO)CCC[C@@H](CN2CCC[C@@]2(C)COC)C1 | 2,204,684,542 | KLWOTEGBCQGGBH-OWCLPIDISA-N | 284.444 | 1.628 | 0 | 10 | CDAE | null | CN[C@]1(CO)CCC[C@@H](CN2CCC[C@@]2(C)COC)C1 | true | CCCC1(C)CCCC1CC1CCCC(CC)(CC)C1 | C1CCC(CN2CCCC2)CC1 | 284.444 | 81.9225 | 1.628 | 4 | 2 |
CCc1nc(N2C[C@H](CN)[C@@H](C(F)(F)F)C2)ns1 | 2,044,942,500 | HDJFPLSVINWMNX-BQBZGAKWSA-N | 280.319 | 1.674 | 0 | 10 | CDAE | null | CCc1nc(N2C[C@H](CN)[C@@H](C(F)(F)F)C2)ns1 | true | CCC1CCC(C2CC(CC)C(C(C)(C)C)C2)C1 | c1nc(N2CCCC2)ns1 | 280.319 | 63.5894 | 1.6739 | 5 | 1 |
O=C(O)[C@@]1(OC2CC(n3cnnc3)C2)CCCSC1 | 2,127,264,135 | MCZNAEGJZFBBRE-RTYFJBAXSA-N | 283.353 | 1.349 | 0 | 10 | CDAE | null | O=C(O)[C@@]1(OC2CC(n3cnnc3)C2)CCCSC1 | true | CC(C)C1(CC2CC(C3CCCC3)C2)CCCCC1 | c1nncn1C1CC(OC2CCCSC2)C1 | 283.353 | 70.0918 | 1.3486 | 6 | 1 |
CCOCCN1CCO[C@H](CNC(=O)c2ccsc2)C1 | 1,698,782,047 | WDWINEWKUQNQCI-CYBMUJFWSA-N | 298.408 | 1.215 | 0 | 10 | CDAE | null | CCOCCN1CCO[C@H](CNC(=O)c2ccsc2)C1 | true | CCCCCC1CCCC(CCC(C)C2CCCC2)C1 | O=C(NCC1CNCCO1)c1ccsc1 | 298.408 | 79.3252 | 1.2152 | 5 | 1 |
CC1(C)OCC[C@H]1CNc1nnccc1C(N)=S | 693,135,502 | RKBRTUJSCAAAFV-QMMMGPOBSA-N | 266.37 | 1.338 | 0 | 10 | CDAE | null | CC1(C)OCC[C@H]1CNc1nnccc1C(N)=S | true | CC(C)C1CCCCC1CCC1CCCC1(C)C | c1cnnc(NCC2CCOC2)c1 | 266.37 | 74.5471 | 1.3378 | 5 | 2 |
CCN(C)C1CCN(CCC(F)(F)CCO)CC1 | 2,086,807,976 | ZBIHIAYMOPQOTR-UHFFFAOYSA-N | 264.36 | 1.81 | 0 | 10 | CDAE | null | CCN(C)C1CCN(CCC(F)(F)CCO)CC1 | true | CCCC(C)(C)CCC1CCC(C(C)CC)CC1 | C1CCNCC1 | 264.36 | 69.0328 | 1.8103 | 3 | 1 |
NC[C@](CO)(CCOCCF)c1cccc(F)c1 | 2,224,104,859 | XFQCYGBLVGJMBE-ZDUSSCGKSA-N | 259.296 | 1.391 | 0 | 10 | CDAE | null | NC[C@](CO)(CCOCCF)c1cccc(F)c1 | true | CCCCCCC(CC)(CC)C1CCCC(C)C1 | c1ccccc1 | 259.296 | 65.6292 | 1.3907 | 3 | 2 |
C[C@@H]1C[C@H]1C(=O)NCCOCCCNC(=O)[C@H]1CC12CC2 | 1,336,836,263 | JAWJODQWUDPFSW-JHJVBQTASA-N | 294.395 | 1.082 | 0 | 10 | CDAE | null | C[C@@H]1C[C@H]1C(=O)NCCOCCCNC(=O)[C@H]1CC12CC2 | true | CC(CCCCCCCCC(C)C1CC12CC2)C1CC1C | O=C(NCCOCCCNC(=O)C1CC12CC2)C1CC1 | 294.395 | 78.5004 | 1.0816 | 3 | 2 |
C[C@@H]1CCC[C@H](C(=O)N2C[C@H]3COC[C@@]3(CN)C2)CC1 | 2,234,553,777 | AHHHQNSHYUHDIF-ORIJERBGSA-N | 280.412 | 1.637 | 0 | 10 | CDAE | null | C[C@@H]1CCC[C@H](C(=O)N2C[C@H]3COC[C@@]3(CN)C2)CC1 | true | CCC12CCCC1CC(C(C)C1CCCC(C)CC1)C2 | O=C(C1CCCCCC1)N1CC2COCC2C1 | 280.412 | 78.1154 | 1.6365 | 3 | 1 |
CCCc1ccc(C(=O)C2(O)[C@H]3CNC[C@H]2C3)s1 | 2,316,156,294 | AZHKKLDUODPQII-NXEZZACHSA-N | 265.378 | 1.854 | 0 | 10 | CDAE | null | CCCc1ccc(C(=O)C2(O)[C@H]3CNC[C@H]2C3)s1 | true | CCCC1CCC(C(C)C2(C)C3CCCC2C3)C1 | O=C(c1cccs1)C1C2CNCC1C2 | 265.378 | 72.061 | 1.8537 | 4 | 2 |
Cc1cc(CN(C)[C@H](C(N)=S)C(C)C)nn1C | 2,011,836,784 | GSGSJIOTUHWFBN-NSHDSACASA-N | 254.403 | 1.471 | 0 | 10 | CDAE | null | Cc1cc(CN(C)[C@H](C(N)=S)C(C)C)nn1C | true | CC(C)C(C(C)C)C(C)CC1CC(C)C(C)C1 | c1cn[nH]c1 | 254.403 | 74.8234 | 1.47102 | 4 | 1 |
CC(=O)N[C@H](CC(C)C)C(=O)N1CCC(=O)C1(C)C | 1,972,258,279 | ZDMKPAUOBAGOLX-LLVKDONJSA-N | 268.357 | 1.117 | 0 | 10 | CDAE | null | CC(=O)N[C@H](CC(C)C)C(=O)N1CCC(=O)C1(C)C | true | CC(C)CC(CC(C)C)C(C)C1CCC(C)C1(C)C | O=C1CCNC1 | 268.357 | 72.4757 | 1.1172 | 3 | 1 |
Cc1cc(N2C[C@H]3CC[C@@]2(CO)C3)nc(C)c1CN | 2,089,728,410 | QTVORSUCUMMYGO-WFASDCNBSA-N | 261.369 | 1.508 | 0 | 10 | CDAE | null | Cc1cc(N2C[C@H]3CC[C@@]2(CO)C3)nc(C)c1CN | true | CCC1C(C)CC(C2CC3CCC2(CC)C3)CC1C | c1ccc(N2CC3CCC2C3)nc1 | 261.369 | 76.1062 | 1.50834 | 4 | 2 |
CC(C)CCCN(C)[C@]1(C(=O)O)CCC2(CNC2)C1 | 2,350,467,131 | QEMMILUGDVOURV-OAHLLOKOSA-N | 268.401 | 1.951 | 0 | 10 | CDAE | null | CC(C)CCCN(C)[C@]1(C(=O)O)CCC2(CNC2)C1 | true | CC(C)CCCC(C)C1(C(C)C)CCC2(CCC2)C1 | C1CCC2(C1)CNC2 | 268.401 | 76.2225 | 1.9513 | 3 | 2 |
O=S(=O)(c1cccc(Cl)c1)N1CCN[C@@H]2C[C@H]21 | 1,946,761,169 | ZGSMDKNGSURLDH-GHMZBOCLSA-N | 272.757 | 1.075 | 0 | 10 | CDAE | null | O=S(=O)(c1cccc(Cl)c1)N1CCN[C@@H]2C[C@H]21 | true | CC1CCCC(C(C)(C)C2CCCC3CC32)C1 | O=S(=O)(c1ccccc1)N1CCNC2CC21 | 272.757 | 65.5395 | 1.0748 | 3 | 1 |
Cc1nnsc1[C@H](C)NC[C@]1(CN)CCCO1 | 1,923,279,346 | SBHWZQKGOSTBAV-GZMMTYOYSA-N | 256.375 | 1.005 | 0 | 10 | CDAE | null | Cc1nnsc1[C@H](C)NC[C@]1(CN)CCCO1 | true | CCC1(CCC(C)C2CCCC2C)CCCC1 | c1nnsc1CNCC1CCCO1 | 256.375 | 68.0351 | 1.00502 | 6 | 2 |
CO[C@@H](C)c1noc(COC[C@@]23CC[C@@H](CN2)C3)n1 | 2,119,609,747 | QWPGZRBZXFSCTH-CWSCBRNRSA-N | 267.329 | 1.436 | 0 | 10 | CDAE | null | CO[C@@H](C)c1noc(COC[C@@]23CC[C@@H](CN2)C3)n1 | true | CCC(C)C1CCC(CCCC23CCC(CC2)C3)C1 | c1noc(COCC23CCC(CN2)C3)n1 | 267.329 | 67.4527 | 1.4357 | 6 | 1 |
CC1(C)CO[C@@H](CCNCC[C@H]2COC(C)(C)CN2)C1 | 2,232,991,804 | ATPNRFQZIUFWGI-KBPBESRZSA-N | 284.444 | 1.938 | 0 | 10 | CDAE | null | CC1(C)CO[C@@H](CCNCC[C@H]2COC(C)(C)CN2)C1 | true | CC1(C)CCC(CCCCCC2CCC(C)(C)C2)CC1 | C1COC(CCNCCC2COCCN2)C1 | 284.444 | 82.0634 | 1.9383 | 4 | 2 |
CC=CC[C@@H](NS(=O)(=O)c1ccccc1)C(=O)O | 1,878,241,217 | KPUQMIBKDQBSKA-LLVKDONJSA-N | 269.322 | 1.384 | 0 | 10 | CDAE | null | CC=CC[C@@H](NS(=O)(=O)c1ccccc1)C(=O)O | true | CCCCC(CC(C)(C)C1CCCCC1)C(C)C | c1ccccc1 | 269.322 | 67.6183 | 1.3843 | 3 | 2 |
COCC12CC(C[C@H](CSC(C)(C)C)NN)(CO1)C2 | 2,141,116,790 | VZPBANHPYLOJQO-LMWSTFAQSA-N | 288.457 | 1.936 | 0 | 10 | CDAE | null | COCC12CC(C[C@H](CSC(C)(C)C)NN)(CO1)C2 | true | CCCC12CCC(CC(CC)CCC(C)(C)C)(C1)C2 | C1OC2CC1C2 | 288.457 | 80.1651 | 1.9357 | 5 | 2 |
CO[C@@H]1CCN(CCC[C@](C)(CO)NC2CC2)C[C@H]1C | 2,149,330,694 | PNHUKNYLNMCBEG-FVQBIDKESA-N | 284.444 | 1.626 | 0 | 10 | CDAE | null | CO[C@@H]1CCN(CCC[C@](C)(CO)NC2CC2)C[C@H]1C | true | CCC1CCC(CCCC(C)(CC)CC2CC2)CC1C | C1CCN(CCCCNC2CC2)CC1 | 284.444 | 81.9005 | 1.6264 | 4 | 2 |
COc1cc(N)ccc1C(=O)N[C@@H]1CN[C@H]2CCC[C@H]21 | 2,191,681,178 | XVRMURKMFBMSSJ-KGYLQXTDSA-N | 275.352 | 1.148 | 0 | 10 | CDAE | null | COc1cc(N)ccc1C(=O)N[C@@H]1CN[C@H]2CCC[C@H]21 | true | CCC1CC(C)CCC1C(C)CC1CCC2CCCC21 | O=C(NC1CNC2CCCC21)c1ccccc1 | 275.352 | 77.7923 | 1.1477 | 4 | 3 |
Cc1cc(S(=O)(=O)NC[C@@H]2[C@H]3CCCO[C@@H]23)ccc1N | 2,176,459,378 | ZNSGEGKIDNDDNJ-YRGRVCCFSA-N | 296.392 | 1.281 | 0 | 10 | CDAE | null | Cc1cc(S(=O)(=O)NC[C@@H]2[C@H]3CCCO[C@H]32)ccc1N | false | CC1CCC(C(C)(C)CCC2C3CCCCC32)CC1C | O=S(=O)(NCC1C2CCCOC21)c1ccccc1 | 296.392 | 76.7339 | 1.28052 | 4 | 2 |
N[C@]1(C(=O)O)CCC[C@H]1CCSC[C@@H]1CCNC1 | 2,073,729,449 | SVUNDSBKAFFEQK-NTZNESFSSA-N | 272.414 | 1.301 | 0 | 10 | CDAE | null | N[C@]1(C(=O)O)CCC[C@H]1CCSC[C@@H]1CCNC1 | true | CC(C)C1(C)CCCC1CCCCC1CCCC1 | C1CCC(CCSCC2CCNC2)C1 | 272.414 | 74.8139 | 1.3014 | 4 | 3 |
C/C=C(\C)C(=O)N[C@H]1[C@H]2C[C@H]1N(Cc1ccccn1)C2 | 1,483,520,033 | RGZGWPFQGRDMII-YDFYJNIMSA-N | 271.364 | 1.737 | 0 | 10 | CDAE | null | C/C=C(\C)C(=O)N[C@H]1[C@H]2C[C@H]1N(Cc1ccccn1)C2 | true | CCC(C)C(C)CC1C2CC(CC3CCCCC3)C1C2 | c1ccc(CN2CC3CC2C3)nc1 | 271.364 | 77.9037 | 1.7367 | 3 | 1 |
Nc1nsc(N2CCCSCC2)c1C(=O)NC1CC1 | 236,395,388 | ORZFKTMCDAVBFW-UHFFFAOYSA-N | 298.437 | 1.561 | 0 | 10 | CDAE | null | Nc1nsc(N2CCCSCC2)c1C(=O)NC1CC1 | true | CC1CCC(C2CCCCCC2)C1C(C)CC1CC1 | O=C(NC1CC1)c1cnsc1N1CCCSCC1 | 298.437 | 81.1696 | 1.5608 | 6 | 2 |
Cc1sc(=N)[nH]c1COC[C@@H]1O[C@H]2CC[C@H]1C2 | 2,307,486,485 | DVCFBDVYDNUQCS-QXEWZRGKSA-N | 254.355 | 1.948 | 0 | 10 | CDAE | null | Cc1sc(=N)[nH]c1COC[C@@H]1O[C@H]2CC[C@H]1C2 | true | CC1CC(C)C(CCCC2CC3CCC2C3)C1 | N=c1[nH]c(COCC2OC3CCC2C3)cs1 | 254.355 | 64.9194 | 1.94819 | 4 | 2 |
CC1CCC2(CC1)CC(N1CC[C@@H](CO)[C@H](N)C1)C2 | 2,122,350,428 | OIVVAMAEYRNYRV-HTASQGPOSA-N | 266.429 | 1.987 | 0 | 10 | CDAE | null | CC1CCC2(CC1)CC(N1CC[C@@H](CO)[C@H](N)C1)C2 | true | CCC1CCC(C2CC3(CCC(C)CC3)C2)CC1C | C1CCN(C2CC3(CCCCC3)C2)CC1 | 266.429 | 77.8282 | 1.9868 | 3 | 2 |
CN(CCN1CCC[C@H](CC(=N)N)C1)C(C)(C)C | 2,073,079,646 | AWUWIKNMHDIQQL-GFCCVEGCSA-N | 254.422 | 1.755 | 0 | 10 | CDAE | null | CN(CCN1CCC[C@H](CC(=N)N)C1)C(C)(C)C | true | CC(C)CC1CCCC(CCC(C)C(C)(C)C)C1 | C1CCNCC1 | 254.422 | 78.0781 | 1.75477 | 3 | 2 |
Cn1ncc([C@@H](O)[C@H](N)c2c(F)cncc2F)c1Cl | 2,092,142,079 | KTPXVBRRWHMBFK-NXEZZACHSA-N | 288.685 | 1.48 | 0 | 10 | CDAE | null | Cn1ncc([C@@H](O)[C@H](N)c2c(F)cncc2F)c1Cl | true | CC1CCC(C(C)C(C)C2C(C)CCCC2C)C1C | c1cc(CCc2cn[nH]c2)ccn1 | 288.685 | 64.2592 | 1.4801 | 5 | 2 |
O=C(N[C@H](CNCCCO)C1CC1)C1CCC=CCC1 | 1,276,702,374 | CANLXSGBXZGWLV-OAHLLOKOSA-N | 280.412 | 1.6 | 0 | 10 | CDAE | null | O=C(N[C@H](CNCCCO)C1CC1)C1CCC=CCC1 | true | CCCCCCC(CC(C)C1CCCCCC1)C1CC1 | O=C(NCC1CC1)C1CCC=CCC1 | 280.412 | 80.3252 | 1.5996 | 3 | 3 |
O=C(C[C@@H]1CNC[C@@H]1O)O[C@@H]1CCC[C@H]2CCCC[C@@H]21 | 2,201,103,598 | CHNANERENUXQQU-NIFZNCRKSA-N | 281.396 | 1.859 | 0 | 10 | CDAE | null | O=C(C[C@@H]1CNC[C@@H]1O)O[C@@H]1CCC[C@H]2CCCC[C@@H]21 | true | CC(CC1CCCC1C)CC1CCCC2CCCCC21 | O=C(CC1CCNC1)OC1CCCC2CCCCC21 | 281.396 | 76.1625 | 1.8589 | 4 | 2 |
CC1(C)CC[C@@H]1CNC(=O)N[C@H]1CC[C@H](C(=O)O)C1 | 2,131,985,121 | HGEJDNUDNORUTI-AXFHLTTASA-N | 268.357 | 1.975 | 0 | 10 | CDAE | null | CC1(C)CC[C@@H]1CNC(=O)N[C@H]1CC[C@H](C(=O)O)C1 | true | CC(CCC1CCC1(C)C)CC1CCC(C(C)C)C1 | O=C(NCC1CCC1)NC1CCCC1 | 268.357 | 71.8042 | 1.9751 | 2 | 3 |
O=C(C[C@@H]1C[C@@H]1C(F)(F)F)N1CC([C@@H](F)CO)C1 | 2,065,496,088 | JWXMRFRHJMPTAQ-XVYDVKMFSA-N | 269.238 | 1.364 | 0 | 10 | CDAE | null | O=C(C[C@@H]1C[C@@H]1C(F)(F)F)N1CC([C@@H](F)CO)C1 | true | CCC(C)C1CC(C(C)CC2CC2C(C)(C)C)C1 | O=C(CC1CC1)N1CCC1 | 269.238 | 54.3208 | 1.3637 | 2 | 1 |
O=S1(=O)CC(NC[C@H]2CCCC(F)(F)C2)C1 | 379,979,897 | WIDMNQPVMWUBKF-QMMMGPOBSA-N | 253.314 | 1.199 | 0 | 10 | CDAE | null | O=S1(=O)CC(NC[C@H]2CCCC(F)(F)C2)C1 | true | CC1(C)CCCC(CCC2CC(C)(C)C2)C1 | O=S1(=O)CC(NCC2CCCCC2)C1 | 253.314 | 57.3495 | 1.1985 | 3 | 1 |
CC(C)(C)NC(=O)CCN1C[C@H]2CC[C@H]1C[C@@H]2N | 2,071,516,330 | DOJNTXSTYBTCJC-WOPDTQHZSA-N | 253.39 | 1.103 | 0 | 10 | CDAE | null | CC(C)(C)NC(=O)CCN1C[C@H]2CC[C@H]1C[C@@H]2N | true | CC(CCC1CC2CCC1CC2C)CC(C)(C)C | C1CC2CCC1CN2 | 253.39 | 73.1901 | 1.1028 | 3 | 2 |
CC(C)[C@H]1NCC[C@H]1C(=O)NCc1cncc(Cl)c1 | 2,264,733,306 | YPPDRTSWEYGVHE-CHWSQXEVSA-N | 281.787 | 1.985 | 0 | 10 | CDAE | null | CC(C)[C@H]1NCC[C@H]1C(=O)NCc1cncc(Cl)c1 | true | CC1CCCC(CCC(C)C2CCCC2C(C)C)C1 | O=C(NCc1cccnc1)C1CCNC1 | 281.787 | 75.8294 | 1.9853 | 3 | 2 |
CC(C)(C)N1C[C@@H](O)[C@H](N2CCc3cccnc3C2)C1 | 2,290,210,074 | MWKGGUMPRWGOSI-HUUCEWRRSA-N | 275.396 | 1.283 | 0 | 10 | CDAE | null | CC(C)(C)N1C[C@@H](O)[C@H](N2CCc3cccnc3C2)C1 | true | CC1CC(C(C)(C)C)CC1C1CCC2CCCCC2C1 | c1cnc2c(c1)CCN(C1CCNC1)C2 | 275.396 | 79.4718 | 1.2833 | 4 | 1 |
OC[C@@H](C[C@@H]1CCOC1)NCC(C1CC1)C1CC1 | 2,074,868,367 | LHAZUWPNCLTCTG-SMDDNHRTSA-N | 253.386 | 1.8 | 0 | 10 | CDAE | null | OC[C@@H](C[C@@H]1CCOC1)NCC(C1CC1)C1CC1 | true | CCC(CCC(C1CC1)C1CC1)CC1CCCC1 | C(CC1CCOC1)NCC(C1CC1)C1CC1 | 253.386 | 71.3575 | 1.7997 | 3 | 2 |
COCC1(C(=O)NC[C@@H](C)c2ccccn2)CC(N)C1 | 2,233,427,552 | PDPKANGAPOWLIB-XIKARTHZSA-N | 277.368 | 1.055 | 0 | 10 | CDAE | null | COCC1(C(=O)NC[C@@H](C)c2ccccn2)CC(N)C1 | true | CCCC1(C(C)CCC(C)C2CCCCC2)CC(C)C1 | O=C(NCCc1ccccn1)C1CCC1 | 277.368 | 77.1801 | 1.0552 | 4 | 2 |
COc1nc([C@H](O)[C@@]23CCC[C@@H]2NCC3)cs1 | 711,301,299 | AULHBFGINRCBBI-JBLDHEPKSA-N | 254.355 | 1.717 | 0 | 10 | CDAE | null | COc1nc([C@H](O)[C@@]23CCC[C@@H]2NCC3)cs1 | true | CCC1CCC(C(C)C23CCCC2CCC3)C1 | c1nc(CC23CCCC2NCC3)cs1 | 254.355 | 66.3175 | 1.7173 | 5 | 2 |
CC(C)[C@](N)(CCCO[C@@H]1CCCC1(F)F)C(N)=O | 1,888,357,340 | JPHWMALMBHNEML-ZYHUDNBSSA-N | 278.343 | 1.81 | 0 | 10 | CDAE | null | CC(C)[C@](N)(CCCO[C@@H]1CCCC1(F)F)C(N)=O | true | CC(C)C(C)(CCCCC1CCCC1(C)C)C(C)C | C1CCCC1 | 278.343 | 68.7228 | 1.8098 | 3 | 2 |
N[C@@H]1CCC2(CCN([C@@H]3CCN(C4CC4)C3=O)CC2)C1 | 2,288,006,064 | UOHWEIPYRHGVLZ-TZMCWYRMSA-N | 277.412 | 1.343 | 0 | 10 | CDAE | null | N[C@@H]1CCC2(CCN([C@@H]3CCN(C4CC4)C3=O)CC2)C1 | true | CC1CCC2(CCC(C3CCC(C4CC4)C3C)CC2)C1 | O=C1C(N2CCC3(CCCC3)CC2)CCN1C1CC1 | 277.412 | 78.2064 | 1.3431 | 3 | 1 |
CC(C)(O)C(C)(C)NC(=O)C1CC2(CCCN2)C1 | 1,917,387,345 | XFGNCMJINIQEJF-UHFFFAOYSA-N | 254.374 | 1.184 | 0 | 10 | CDAE | null | CC(C)(O)C(C)(C)NC(=O)C1CC2(CCCN2)C1 | true | CC(CC(C)(C)C(C)(C)C)C1CC2(CCCC2)C1 | C1CNC2(C1)CCC2 | 254.374 | 71.2112 | 1.1843 | 3 | 3 |
C[C@@H]1NC(=O)[C@@](C)(C2CC2)N(Cc2ccccc2)C1=O | 82,956,650 | TWCMSCHFGUWGDP-MEDUHNTESA-N | 272.348 | 1.702 | 0 | 10 | CDAE | null | C[C@@H]1NC(=O)[C@@](C)(C2CC2)N(Cc2ccccc2)C1=O | true | CC1CC(C)C(C)(C2CC2)C(CC2CCCCC2)C1C | O=C1NCC(=O)N(Cc2ccccc2)C1C1CC1 | 272.348 | 75.7257 | 1.7022 | 2 | 1 |
Cn1nc(C[C@H](N)Cn2ccnc2)c2ccccc21 | 395,566,176 | MIPPWZNQTUOQCQ-NSHDSACASA-N | 255.325 | 1.34 | 0 | 10 | CDAE | null | Cn1nc(C[C@H](N)Cn2ccnc2)c2ccccc21 | true | CC(CC1CCCC1)CC1CC(C)C2CCCCC12 | c1ccc2c(CCCn3ccnc3)n[nH]c2c1 | 255.325 | 74.6204 | 1.3398 | 5 | 1 |
CSc1ccncc1C(=O)C[C@@H]1COC[C@@H]1N | 2,300,026,848 | WPDXNXULQMRIID-SCZZXKLOSA-N | 252.339 | 1.35 | 0 | 10 | CDAE | null | CSc1ccncc1C(=O)C[C@@H]1COC[C@@H]1N | true | CCC1CCCCC1C(C)CC1CCCC1C | O=C(CC1CCOC1)c1cccnc1 | 252.339 | 67.2499 | 1.35 | 5 | 1 |
CCCN[C@H](C[C@]12CO[C@](C)(C1)C2)[C@@]1(O)CCO[C@H]1C | 2,202,798,870 | LLWGTSFRKVSYLG-ZVDSWSACSA-N | 283.412 | 1.854 | 0 | 10 | CDAE | null | CCCN[C@H](C[C@]12CO[C@](C)(C1)C2)[C@@]1(O)CCO[C@H]1C | true | CCCCC(CC12CCC(C)(C1)C2)C1(C)CCCC1C | C1CC(CCC23COC(C2)C3)CO1 | 283.412 | 77.7035 | 1.8537 | 4 | 2 |
CC1(C)C(C(=O)CN2CC[C@@H]3C(=O)NC[C@H]3C2)C1(C)C | 2,157,183,689 | JRUCRABEFWAPTK-QWRGUYRKSA-N | 278.396 | 1.306 | 0 | 10 | CDAE | null | CC1(C)C(C(=O)CN2CC[C@@H]3C(=O)NC[C@H]3C2)C1(C)C | true | CC1CCC2CC(CC(C)C3C(C)(C)C3(C)C)CCC12 | O=C(CN1CCC2C(=O)NCC2C1)C1CC1 | 278.396 | 77.1057 | 1.3056 | 3 | 1 |
CN[C@H](CCC(C)(C)C)[C@@H](C)S(=O)(=O)N(C)C | 1,941,927,532 | WWDHFQPFOFHELT-GHMZBOCLSA-N | 264.435 | 1.681 | 0 | 10 | CDAE | null | CN[C@H](CCC(C)(C)C)[C@@H](C)S(=O)(=O)N(C)C | true | CCC(CCC(C)(C)C)C(C)C(C)(C)C(C)C | 264.435 | 73.6055 | 1.6806 | 3 | 1 | |
C[C@@](O)(CN1CCO[C@H](C2CC2)C1)C(F)(F)F | 337,216,321 | ZGTSFIRXQRRRHL-VHSXEESVSA-N | 253.264 | 1.411 | 0 | 10 | CDAE | null | C[C@@](O)(CN1CCO[C@H](C2CC2)C1)C(F)(F)F | true | CC(C)(C)C(C)(C)CC1CCCC(C2CC2)C1 | C1COC(C2CC2)CN1 | 253.264 | 55.5828 | 1.4105 | 3 | 1 |
COc1cc(N)c(C(=O)OCCSC)cc1O | 2,250,312,597 | OXZYMFKWFDSIBZ-UHFFFAOYSA-N | 257.311 | 1.503 | 0 | 10 | CDAE | null | COc1cc(N)c(C(=O)OCCSC)cc1O | true | CCCCCC(C)C1CC(C)C(CC)CC1C | c1ccccc1 | 257.311 | 67.7357 | 1.5028 | 6 | 2 |
COCCCCNC(=O)NCCc1c(C)nn(C)c1C | 61,976,939 | MAIXCSPFQDIXMX-UHFFFAOYSA-N | 282.388 | 1.305 | 0 | 10 | CDAE | null | COCCCCNC(=O)NCCc1c(C)nn(C)c1C | true | CCCCCCCC(C)CCCC1C(C)CC(C)C1C | c1cn[nH]c1 | 282.388 | 78.8974 | 1.30524 | 4 | 2 |
Cc1nn(C)cc1-c1c[nH]c(SCC(=O)O)n1 | 94,727,704 | FTBAYDBPGGTBQL-UHFFFAOYSA-N | 252.299 | 1.295 | 0 | 10 | CDAE | null | Cc1nn(C)cc1-c1c[nH]c(SCC(=O)O)n1 | true | CC(C)CCC1CCC(C2CC(C)CC2C)C1 | c1nc(-c2cn[nH]c2)c[nH]1 | 252.299 | 63.8865 | 1.29532 | 5 | 2 |
C[C@@H]1CC[C@](CN)(N(C)[C@H]2C[C@@H]3CSC[C@@H]3C2)CO1 | 2,104,772,072 | GROMJIGLPRNJHM-NIFZNCRKSA-N | 284.469 | 1.956 | 0 | 10 | CDAE | null | C[C@@H]1CC[C@](CN)(N(C)[C@@H]2C[C@H]3CSC[C@H]3C2)CO1 | false | CCC1(C(C)C2CC3CCCC3C2)CCC(C)CC1 | C1COCC(NC2CC3CSCC3C2)C1 | 284.469 | 81.5234 | 1.9562 | 4 | 1 |
C[C@@H]1CCC[C@H](CN[C@H]2C[C@H](S(C)(=O)=O)C2)C1 | 714,247,480 | DSOOQNBQDBCLNM-YVECIDJPSA-N | 259.415 | 1.978 | 0 | 10 | CDAE | null | C[C@@H]1CCC[C@H](CN[C@H]2C[C@H](S(C)(=O)=O)C2)C1 | true | CC1CCCC(CCC2CC(C(C)(C)C)C2)C1 | C1CCC(CNC2CCC2)CC1 | 259.415 | 70.7785 | 1.9779 | 3 | 1 |
COc1ccccc1[C@H](O)C(=O)c1cc(C)nn1C | 2,090,877,693 | TYHHGCALVLHAGJ-ZDUSSCGKSA-N | 260.293 | 1.653 | 0 | 10 | CDAE | null | COc1ccccc1[C@H](O)C(=O)c1cc(C)nn1C | true | CCC1CCCCC1C(C)C(C)C1CC(C)CC1C | O=C(Cc1ccccc1)c1ccn[nH]1 | 260.293 | 70.2293 | 1.65342 | 5 | 1 |
C[C@H](N)C1CCN([C@@H](C)CS(=O)(=O)C(C)(C)C)CC1 | 2,114,108,223 | BWBOWGDKDOJYGC-RYUDHWBXSA-N | 290.473 | 1.647 | 0 | 10 | CDAE | null | C[C@H](N)C1CCN([C@@H](C)CS(=O)(=O)C(C)(C)C)CC1 | true | CC(C)C1CCC(C(C)CC(C)(C)C(C)(C)C)CC1 | C1CCNCC1 | 290.473 | 80.9482 | 1.6474 | 4 | 1 |
Cc1ccc(N)c(S(=O)(=O)[C@@H](C)[C@@H]2CCCO2)n1 | 2,028,819,673 | MYVDUDSPQOHPDM-ONGXEEELSA-N | 270.354 | 1.313 | 0 | 10 | CDAE | null | Cc1ccc(N)c(S(=O)(=O)[C@@H](C)[C@@H]2CCCO2)n1 | true | CC1CCC(C)C(C(C)(C)C(C)C2CCCC2)C1 | O=S(=O)(CC1CCCO1)c1ccccn1 | 270.354 | 69.0082 | 1.31342 | 5 | 1 |
CC[C@@H]1C[C@H](N(C)C(=O)NC2CC(CC(=O)O)C2)CO1 | 718,097,545 | JOIKUEAFNUVTCR-MMVSWEMESA-N | 284.356 | 1.449 | 0 | 10 | CDAE | null | CC[C@@H]1C[C@H](N(C)C(=O)NC2CC(CC(=O)O)C2)CO1 | true | CCC1CCC(C(C)C(C)CC2CC(CC(C)C)C2)C1 | O=C(NC1CCC1)NC1CCOC1 | 284.356 | 73.4955 | 1.4486 | 3 | 2 |
C[C@@H]1C[C@@H]2C[C@@H]2C[C@H]1CNS(=O)(=O)CCCCCN | 2,089,783,744 | AAMIMAGFSQZIDL-SYQHCUMBSA-N | 288.457 | 1.717 | 0 | 10 | CDAE | null | C[C@@H]1C[C@@H]2C[C@@H]2C[C@H]1CNS(=O)(=O)CCCCCN | true | CCCCCCC(C)(C)CCC1CC2CC2CC1C | C1CCC2CC2C1 | 288.457 | 78.1799 | 1.717 | 3 | 2 |
CCS[C@@H]1CCN(C(=O)[C@]2(COC)CCCCN2)C1 | 692,253,007 | ZWHSTMHVMZGUHR-TZMCWYRMSA-N | 286.441 | 1.499 | 0 | 10 | CDAE | null | CCS[C@@H]1CCN(C(=O)[C@]2(COC)CCCCN2)C1 | true | CCCC1CCC(C(C)C2(CCC)CCCCC2)C1 | O=C(C1CCCCN1)N1CCCC1 | 286.441 | 79.5777 | 1.4991 | 4 | 1 |
CCN[C@H]1CCCN([C@H](CC)COC(F)F)C1=O | 2,067,272,062 | UEXJZPLKBFSBLA-ZJUUUORDSA-N | 264.316 | 1.605 | 0 | 10 | CDAE | null | CCN[C@H]1CCCN([C@H](CC)COC(F)F)C1=O | true | CCCC1CCCC(C(CC)CCC(C)C)C1C | O=C1CCCCN1 | 264.316 | 64.4467 | 1.6047 | 3 | 1 |
CN[C@H](C)CC[C@@]1(O)CCN(C(=O)OC(C)(C)C)C1 | 1,921,110,497 | DATRIDUUMAMBFY-BXUZGUMPSA-N | 272.389 | 1.746 | 0 | 10 | CDAE | null | CN[C@H](C)CC[C@@]1(O)CCN(C(=O)OC(C)(C)C)C1 | true | CCC(C)CCC1(C)CCC(C(C)CC(C)(C)C)C1 | C1CCNC1 | 272.389 | 75.1295 | 1.7464 | 4 | 2 |
C1CN[C@H]([C@@H]2CCCN2C[C@@H]2C[C@]23CCOC3)C1 | 2,039,050,623 | JHPDIAMXAWLAST-AJNGGQMLSA-N | 250.386 | 1.629 | 0 | 10 | CDAE | null | C1CN[C@H]([C@@H]2CCCN2C[C@@H]2C[C@]23CCOC3)C1 | true | C1CCC(C2CCCC2CC2CC23CCCC3)C1 | C1CNC(C2CCCN2CC2CC23CCOC3)C1 | 250.386 | 71.5957 | 1.6294 | 3 | 1 |
CC(C)NC[C@@H]1CC[C@@H](CN(C)C[C@@H]2[C@@H]3COC[C@@H]32)O1 | 2,174,666,982 | KJYZSTKOQNYVHE-GVRJEKJASA-N | 282.428 | 1.356 | 0 | 10 | CDAE | null | CC(C)NC[C@@H]1CC[C@@H](CN(C)C[C@@H]2[C@@H]3COC[C@@H]32)O1 | true | CC(C)CCC1CCC(CC(C)CC2C3CCCC32)C1 | C1COC(CNCC2C3COCC23)C1 | 282.428 | 79.8197 | 1.3562 | 4 | 1 |
C[C@@H](C(=O)N(C)CC(F)(F)CN)[C@@H]1CCCCO1 | 2,033,566,823 | JZUWSCZFJRWKOD-ZJUUUORDSA-N | 264.316 | 1.244 | 0 | 10 | CDAE | null | C[C@@H](C(=O)N(C)CC(F)(F)CN)[C@@H]1CCCCO1 | true | CCC(C)(C)CC(C)C(C)C(C)C1CCCCC1 | C1CCOCC1 | 264.316 | 64.3934 | 1.244 | 3 | 1 |
CCOC(=O)[C@H](N)C[S@@](=O)C[C@H](C)C1CCCCC1 | 1,882,609,488 | JJSJPXLTIYZRBE-XAEJFWIOSA-N | 289.441 | 1.842 | 0 | 10 | CDAE | null | CCOC(=O)[C@H](N)C[S@@](=O)C[C@H](C)C1CCCCC1 | true | CCCC(C)C(C)CC(C)CC(C)C1CCCCC1 | C1CCCCC1 | 289.441 | 78.2238 | 1.8419 | 4 | 1 |
CCOC(=O)[C@H]1CCCN1C(=O)C[C@H]1CNCC1(C)C | 2,173,033,993 | BHFXSXCMDTZXPX-NWDGAFQWSA-N | 282.384 | 1.176 | 0 | 10 | CDAE | null | CCOC(=O)[C@H]1CCCN1C(=O)C[C@H]1CNCC1(C)C | true | CCCC(C)C1CCCC1C(C)CC1CCCC1(C)C | O=C(CC1CCNC1)N1CCCC1 | 282.384 | 76.1257 | 1.1762 | 4 | 1 |
COC(=O)c1cccnc1CN1C[C@H](C)CC[C@@H]1CN | 2,162,706,222 | QCKRMPNWFLOYBJ-VXGBXAGGSA-N | 277.368 | 1.427 | 0 | 10 | CDAE | null | COC(=O)c1cccnc1CN1C[C@H](C)CC[C@@H]1CN | true | CCC(C)C1CCCCC1CC1CC(C)CCC1CC | c1ccc(CN2CCCCC2)nc1 | 277.368 | 77.2269 | 1.4274 | 5 | 1 |
O=C(O)[C@@H]1C[C@@H]1[C@H]1C[C@@H]1NC(=O)C1(C(F)(F)F)CC1 | 2,117,606,217 | ZQPUSXHRWXEXSP-XUTVFYLZSA-N | 277.242 | 1.554 | 0 | 10 | CDAE | null | O=C(O)[C@@H]1C[C@@H]1[C@H]1C[C@@H]1NC(=O)C1(C(F)(F)F)CC1 | true | CC(C)C1CC1C1CC1CC(C)C1(C(C)(C)C)CC1 | O=C(NC1CC1C1CC1)C1CC1 | 277.242 | 56.9925 | 1.5543 | 2 | 2 |
NCc1nc([C@@H](O)c2nnc([C@@H]3CCCO3)s2)cs1 | 2,140,167,457 | BFLKZPFBFRBXQI-IONNQARKSA-N | 298.393 | 1.387 | 0 | 10 | CDAE | null | NCc1nc([C@@H](O)c2nnc([C@@H]3CCCO3)s2)cs1 | true | CCC1CCC(C(C)C2CCC(C3CCCC3)C2)C1 | c1nc(Cc2nnc(C3CCCO3)s2)cs1 | 298.393 | 71.9032 | 1.3865 | 8 | 2 |
N[C@@H]1C[C@@H]1NS(=O)(=O)c1ccc(Cl)c(F)c1Cl | 231,732,160 | ZIUJUGKQTPLFNY-RITPCOANSA-N | 299.154 | 1.51 | 0 | 10 | CDAE | null | N[C@@H]1C[C@@H]1NS(=O)(=O)c1ccc(Cl)c(F)c1Cl | true | CC1CC1CC(C)(C)C1CCC(C)C(C)C1C | O=S(=O)(NC1CC1)c1ccccc1 | 299.154 | 63.1219 | 1.5104 | 3 | 2 |
O=C(O)[C@@H]1[C@@H]2CCC[C@H]2ON1[C@H]1CCC2(CC2)NC1 | 2,227,452,808 | ZAMBDXMKDVMHME-QCNOEVLYSA-N | 266.341 | 1.14 | 0 | 10 | CDAE | null | O=C(O)[C@@H]1[C@@H]2CCC[C@H]2ON1[C@H]1CCC2(CC2)NC1 | true | CC(C)C1C2CCCC2CC1C1CCC2(CC1)CC2 | C1CC2CN(C3CCC4(CC4)NC3)OC2C1 | 266.341 | 68.4665 | 1.1401 | 4 | 2 |
CC[C@H](N[C@](CN)(C(=O)O)C(C)C)[C@H]1CCCCO1 | 2,351,504,373 | CRDGODISBXYLLV-SCRDCRAPSA-N | 272.389 | 1.362 | 0 | 10 | CDAE | null | CC[C@H](N[C@](CN)(C(=O)O)C(C)C)[C@H]1CCCCO1 | true | CCC(CC(CC)(C(C)C)C(C)C)C1CCCCC1 | C1CCOCC1 | 272.389 | 75.0649 | 1.3618 | 4 | 3 |
CN[C@H](COC[C@]1(C)CCN(C)C1)c1ccc(F)cn1 | 2,296,328,717 | CKAVDMFWHHCXOY-HUUCEWRRSA-N | 281.375 | 1.84 | 0 | 10 | CDAE | null | CN[C@H](COC[C@]1(C)CCN(C)C1)c1ccc(F)cn1 | true | CCC(CCCC1(C)CCC(C)C1)C1CCC(C)CC1 | c1ccc(CCOCC2CCNC2)nc1 | 281.375 | 77.0357 | 1.8396 | 4 | 1 |
C1C[C@@H]2O[C@@H](CNC[C@@H]3O[C@H]4CC[C@H]3C4)C[C@@H]2O1 | 2,327,537,891 | XPNCONOPJUGRCG-XQZGEAEESA-N | 253.342 | 1.09 | 0 | 10 | CDAE | null | C1C[C@@H]2O[C@@H](CNC[C@@H]3O[C@H]4CC[C@H]3C4)C[C@@H]2O1 | true | C1CC2CC(CCCC3CC4CCC3C4)CC2C1 | C1CC2OC(CNCC3OC4CCC3C4)CC2O1 | 253.342 | 66.5067 | 1.0899 | 4 | 1 |
CCN1CCC(N(CC)[C@@H](C)[C@@H]2[C@H]3CN[C@H]2C3)CC1 | 2,340,637,953 | UFJMIMJUFDYNSV-LQKXBSAESA-N | 265.445 | 1.789 | 0 | 10 | CDAE | null | CCN1CCC(N(CC)[C@@H](C)[C@@H]2[C@H]3CN[C@H]2C3)CC1 | true | CCC1CCC(C(CC)C(C)C2C3CCC2C3)CC1 | C1CC(NCC2C3CNC2C3)CCN1 | 265.445 | 80.3657 | 1.789 | 3 | 1 |
CCCN[C@H](CN1C(=O)[C@H]2CC[C@H]2C1=O)C(C)C | 2,256,144,658 | PJAYZCKQOHAFJG-GRYCIOLGSA-N | 252.358 | 1.406 | 0 | 10 | CDAE | null | CCCN[C@H](CN1C(=O)[C@H]2CC[C@H]2C1=O)C(C)C | true | CCCCC(CC1C(C)C2CCC2C1C)C(C)C | O=C1NC(=O)C2CCC12 | 252.358 | 69.8537 | 1.4056 | 3 | 1 |
CO[C@H]1C[C@H]([C@H](N)[C@H]2CCOC2(C)C)C[C@H]1OC | 2,066,997,808 | IBEMFDJUHHWLIC-KVSVUVNWSA-N | 257.374 | 1.569 | 0 | 10 | CDAE | null | CO[C@H]1C[C@H]([C@H](N)[C@H]2CCOC2(C)C)C[C@H]1OC | true | CCC1CC(C(C)C2CCCC2(C)C)CC1CC | C1CCC(CC2CCOC2)C1 | 257.374 | 70.4314 | 1.5688 | 4 | 1 |
O=C(NCCc1ccc[nH]1)[C@H]1Cc2cc(F)ccc2O1 | 135,888,779 | BBUKMRJCBYDDAI-CQSZACIVSA-N | 274.295 | 1.816 | 0 | 10 | CDAE | null | O=C(NCCc1ccc[nH]1)[C@H]1Cc2cc(F)ccc2O1 | true | CC1CCC2CC(C(C)CCCC3CCCC3)CC2C1 | O=C(NCCc1ccc[nH]1)C1Cc2ccccc2O1 | 274.295 | 72.0264 | 1.8162 | 2 | 2 |
CN(Cc1ccnn1C1CC1)C[C@@H](N)Cc1ncns1 | 2,194,132,675 | LAPIZEUECTUEHD-JTQLQIEISA-N | 292.412 | 1.071 | 0 | 10 | CDAE | null | CN(Cc1ccnn1C1CC1)C[C@@H](N)Cc1ncns1 | true | CC(CC(C)CC1CCCC1C1CC1)CC1CCCC1 | c1nsc(CCCNCc2ccnn2C2CC2)n1 | 292.412 | 78.4204 | 1.0713 | 7 | 1 |
CN1CC(COC(=O)CC[C@@H]2C[C@@H](N)C2(C)C)C1 | 2,320,851,980 | MYQHWRMRDMXZOT-VXGBXAGGSA-N | 254.374 | 1.245 | 0 | 10 | CDAE | null | CN1CC(COC(=O)CC[C@@H]2C[C@@H](N)C2(C)C)C1 | true | CC(CCC1CC(C)C1)CCC1CC(C)C1(C)C | O=C(CCC1CCC1)OCC1CNC1 | 254.374 | 71.0434 | 1.2448 | 4 | 1 |
CN[C@H](C)CCCNC(=O)c1ccc(F)cc1O | 381,561,432 | OLDPANYFIVRNRQ-SECBINFHSA-N | 254.305 | 1.649 | 0 | 10 | CDAE | null | CN[C@H](C)CCCNC(=O)c1ccc(F)cc1O | true | CCC(C)CCCCC(C)C1CCC(C)CC1C | c1ccccc1 | 254.305 | 68.1537 | 1.6492 | 3 | 3 |
O=S(=O)(c1ccccc1CO)N(O)C1CCCC1 | 2,057,282,198 | WNPWLGAFPFBCOK-UHFFFAOYSA-N | 271.338 | 1.501 | 0 | 10 | CDAE | null | O=S(=O)(c1ccccc1CO)N(O)C1CCCC1 | true | CCC1CCCCC1C(C)(C)C(C)C1CCCC1 | O=S(=O)(NC1CCCC1)c1ccccc1 | 271.338 | 65.4321 | 1.5014 | 4 | 2 |
C[C@@H]1CCC[C@H](CCNS(=O)(=O)C2CC(O)C2)C1 | 2,053,141,364 | QHPLOYNCNFKTDY-OKZRHMCRSA-N | 275.414 | 1.646 | 0 | 10 | CDAE | null | C[C@@H]1CCC[C@H](CCNS(=O)(=O)C2CC(O)C2)C1 | true | CC1CCCC(CCCC(C)(C)C2CC(C)C2)C1 | O=S(=O)(NCCC1CCCCC1)C1CCC1 | 275.414 | 71.6903 | 1.6455 | 3 | 2 |
c1[nH]nc2c1[C@H](N[C@@H]1CC[C@@H]3CNC[C@@H]3C1)CCC2 | 817,986,408 | LRJBBKYKWSPLBV-GFQSEFKGSA-N | 260.385 | 1.765 | 0 | 10 | CDAE | null | c1[nH]nc2c1[C@H](N[C@@H]1CC[C@@H]3CNC[C@@H]3C1)CCC2 | true | C1CC2CCC(CC3CCCC4CCCC43)CC2C1 | c1[nH]nc2c1C(NC1CCC3CNCC3C1)CCC2 | 260.385 | 74.8911 | 1.7648 | 3 | 3 |
CCC[C@@H](NC)[C@H](CC)N(C)CCS(=O)(=O)C(C)C | 2,114,054,081 | OHAJLFUSAPIGJO-KGLIPLIRSA-N | 292.489 | 1.908 | 0 | 10 | CDAE | null | CCC[C@@H](NC)[C@H](CC)N(C)CCS(=O)(=O)C(C)C | true | CCCC(CC)C(CC)C(C)CCC(C)(C)C(C)C | 292.489 | 83.3875 | 1.9081 | 4 | 1 | |
CC(F)(F)c1cncc(N2CC[C@@H](CO)[C@@H](N)C2)c1 | 2,122,383,857 | ZNSAPLWRQSKDJF-CABZTGNLSA-N | 271.311 | 1.339 | 0 | 10 | CDAE | null | CC(F)(F)c1cncc(N2CC[C@@H](CO)[C@@H](N)C2)c1 | true | CCC1CCC(C2CCCC(C(C)(C)C)C2)CC1C | c1cncc(N2CCCCC2)c1 | 271.311 | 69.1862 | 1.3392 | 4 | 2 |
CCCOCCOC(=O)[C@H]1C[C@@H](C(F)(F)F)CCN1 | 2,121,524,839 | GAZDBFXXQXBUJN-VHSXEESVSA-N | 283.29 | 1.887 | 0 | 10 | CDAE | null | CCCOCCOC(=O)[C@H]1C[C@@H](C(F)(F)F)CCN1 | true | CCCCCCCC(C)C1CCCC(C(C)(C)C)C1 | C1CCNCC1 | 283.29 | 62.6387 | 1.8867 | 4 | 1 |
Cc1c(F)cc(CN)cc1S(=O)(=O)N1CCCC1 | 88,905,713 | HPDLUYNOQODSSC-UHFFFAOYSA-N | 272.345 | 1.377 | 0 | 10 | CDAE | null | Cc1c(F)cc(CN)cc1S(=O)(=O)N1CCCC1 | true | CCC1CC(C)C(C)C(C(C)(C)C2CCCC2)C1 | O=S(=O)(c1ccccc1)N1CCCC1 | 272.345 | 67.0212 | 1.37732 | 3 | 1 |
CN(C)CC1(NCc2cccc(OC3CC3)c2)COC1 | 2,176,865,391 | QIXMNJURTNVUDG-UHFFFAOYSA-N | 276.38 | 1.648 | 0 | 10 | CDAE | null | CN(C)CC1(NCc2cccc(OC3CC3)c2)COC1 | true | CC(C)CC1(CCC2CCCC(CC3CC3)C2)CCC1 | c1cc(CNC2COC2)cc(OC2CC2)c1 | 276.38 | 79.0357 | 1.648 | 4 | 1 |
CN(C)CCOCCNC(=O)C[C@@H]1CCC2(CCC2)O1 | 897,313,227 | XSHNOIGDPMJLID-ZDUSSCGKSA-N | 284.4 | 1.173 | 0 | 10 | CDAE | null | CN(C)CCOCCNC(=O)C[C@@H]1CCC2(CCC2)O1 | true | CC(C)CCCCCCC(C)CC1CCC2(CCC2)C1 | C1COC2(C1)CCC2 | 284.4 | 77.6887 | 1.1726 | 4 | 1 |
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