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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CCCN(C[C@H](N)[C@H](C)CC)[C@H]1CCCCNC1=O | 2,114,729,900 | NVKGAEIUDQOURT-RDBSUJKOSA-N | 269.433 | 1.741 | 0 | 10 | CDAE | null | CCCN(C[C@H](N)[C@H](C)CC)[C@H]1CCCCNC1=O | true | CCCC(CC(C)C(C)CC)C1CCCCCC1C | O=C1CCCCCN1 | 269.433 | 79.9431 | 1.7405 | 3 | 2 |
N[C@H](C[C@@H]1CCC12CCC2)[C@]1(O)CN2CC[C@H]1C2 | 2,254,947,136 | UFPAJVMJQJYUFF-XPCVCDNBSA-N | 250.386 | 1.351 | 0 | 10 | CDAE | null | N[C@H](C[C@@H]1CCC12CCC2)[C@]1(O)CN2CC[C@H]1C2 | true | CC(CC1CCC12CCC2)C1(C)CC2CCC1C2 | C1CC2(C1)CCC2CCC1CN2CCC1C2 | 250.386 | 71.0972 | 1.3507 | 3 | 2 |
CNC(=O)C[C@H](C)Nc1ncc(CO)cc1Cl | 1,996,099,932 | VPCAVXIBPGYILR-ZETCQYMHSA-N | 257.721 | 1.164 | 0 | 10 | CDAE | null | CNC(=O)C[C@H](C)Nc1ncc(CO)cc1Cl | true | CCC(C)CC(C)CC1CCC(CC)CC1C | c1ccncc1 | 257.721 | 66.9382 | 1.1638 | 4 | 3 |
O=C(O)C=Cc1cccnc1C(=O)NC[C@@H]1CC1(F)F | 1,911,884,084 | KITBBWXBRRQFED-VIFPVBQESA-N | 282.246 | 1.564 | 0 | 10 | CDAE | null | O=C(O)C=Cc1cccnc1C(=O)NC[C@@H]1CC1(F)F | true | CC(C)CCC1CCCCC1C(C)CCC1CC1(C)C | O=C(NCC1CC1)c1ccccn1 | 282.246 | 66.294 | 1.5644 | 3 | 2 |
CC1(C)CCC(=O)[C@@H](OCc2nnc3cccnn23)C1 | 2,168,465,490 | FQJGFKZUPSNLSU-NSHDSACASA-N | 274.324 | 1.789 | 0 | 10 | CDAE | null | CC1(C)CCC(=O)[C@@H](OCc2nnc3cccnn23)C1 | true | CC1CCC(C)(C)CC1CCC1CCC2CCCCC21 | O=C1CCCCC1OCc1nnc2cccnn12 | 274.324 | 71.998 | 1.7887 | 6 | 0 |
Nc1cc(CN2CCN(C3CCC3)CC2)ccc1O | 393,186,365 | PHIQYTZFUYLBPW-UHFFFAOYSA-N | 261.369 | 1.645 | 0 | 10 | CDAE | null | Nc1cc(CN2CCN(C3CCC3)CC2)ccc1O | true | CC1CCC(CC2CCC(C3CCC3)CC2)CC1C | c1ccc(CN2CCN(C3CCC3)CC2)cc1 | 261.369 | 77.0082 | 1.6445 | 4 | 2 |
CCN(C(=O)N[C@H]1COCC1(C)C)[C@H]1CCOC1 | 334,775,478 | IPIBYUVNQJDFRX-QWRGUYRKSA-N | 256.346 | 1.232 | 0 | 10 | CDAE | null | CCN(C(=O)N[C@H]1COCC1(C)C)[C@H]1CCOC1 | true | CCC(C(C)CC1CCCC1(C)C)C1CCCC1 | O=C(NC1CCOC1)NC1CCOC1 | 256.346 | 68.5237 | 1.2318 | 3 | 1 |
Clc1ccc(=NC[C@@H]2CC[C@H]3COC[C@@H]3O2)[nH]n1 | 2,326,685,037 | IQULDRJUZXWHRM-GUBZILKMSA-N | 269.732 | 1.158 | 0 | 10 | CDAE | null | Clc1ccc(=NC[C@@H]2CC[C@H]3COC[C@@H]3O2)[nH]n1 | true | CC1CCC(CCC2CCC3CCCC3C2)CC1 | c1cn[nH]c(=NCC2CCC3COCC3O2)c1 | 269.732 | 66.2317 | 1.1578 | 4 | 1 |
C[C@H](F)[C@H](NC(=O)OC(C)(C)C)C(=O)c1ncc[nH]1 | 1,881,148,746 | OPPSEIZENZOFBG-YUMQZZPRSA-N | 271.292 | 1.844 | 0 | 10 | CDAE | null | C[C@H](F)[C@H](NC(=O)OC(C)(C)C)C(=O)c1ncc[nH]1 | true | CC(CC(C(C)C)C(C)C1CCCC1)CC(C)(C)C | c1c[nH]cn1 | 271.292 | 66.6459 | 1.8437 | 4 | 2 |
CCc1nnsc1CN1CC[C@@H](CCN(C)C)C1 | 2,314,327,375 | JPUVYENHYUJSAY-LLVKDONJSA-N | 268.43 | 1.874 | 0 | 10 | CDAE | null | CCc1nnsc1CN1CC[C@@H](CCN(C)C)C1 | true | CCC1CCCC1CC1CCC(CCC(C)C)C1 | c1nnsc1CN1CCCC1 | 268.43 | 75.842 | 1.8741 | 5 | 0 |
O=C(CCOC1CC1)C[C@@]12CCC[C@@H]1CS(=O)(=O)C2 | 2,137,284,746 | RHLMPZQDRUMRDP-BXUZGUMPSA-N | 286.393 | 1.73 | 0 | 10 | CDAE | null | O=C(CCOC1CC1)C[C@@]12CCC[C@@H]1CS(=O)(=O)C2 | true | CC(CCCC1CC1)CC12CCCC1CC(C)(C)C2 | O=C(CCOC1CC1)CC12CCCC1CS(=O)(=O)C2 | 286.393 | 71.6428 | 1.7296 | 4 | 0 |
c1cn2c(n1)CC[C@@H](N[C@H]1CCC3(CCNCC3)C1)C2 | 2,159,987,586 | TYGRLKOPQWNVNM-UONOGXRCSA-N | 274.412 | 1.71 | 0 | 10 | CDAE | null | c1cn2c(n1)CC[C@@H](N[C@H]1CCC3(CCNCC3)C1)C2 | true | C1CCC2(CC1)CCC(CC1CCC3CCCC3C1)C2 | c1cn2c(n1)CCC(NC1CCC3(CCNCC3)C1)C2 | 274.412 | 79.6474 | 1.7098 | 4 | 2 |
Cc1ccc2ncc(CNCC34CC(CN3)C4)n2c1 | 663,497,961 | LXVAWIGNXNTICV-UHFFFAOYSA-N | 256.353 | 1.484 | 0 | 10 | CDAE | null | Cc1ccc2ncc(CNCC34CC(CN3)C4)n2c1 | true | CC1CCC2CCC(CCCC34CCC(C3)C4)C2C1 | c1ccn2c(CNCC34CC(CN3)C4)cnc2c1 | 256.353 | 75.0934 | 1.48432 | 4 | 2 |
CCN(CC)[C@H](C)COC(=O)N1CC[C@@H](CN)C1 | 2,055,655,136 | POQZFIRVQCYPRA-NEPJUHHUSA-N | 257.378 | 1.134 | 0 | 10 | CDAE | null | CCN(CC)[C@H](C)COC(=O)N1CC[C@@H](CN)C1 | true | CCC1CCC(C(C)CCC(C)C(CC)CC)C1 | C1CCNC1 | 257.378 | 72.4654 | 1.1339 | 4 | 1 |
COc1c(NN)ncnc1NC1(C)CC(C(F)(F)F)C1 | 2,279,320,997 | ZXCWEJMDOGHTPB-UHFFFAOYSA-N | 291.277 | 1.914 | 0 | 10 | CDAE | null | COc1c(NN)ncnc1NC1(C)CC(C(F)(F)F)C1 | true | CCC1CCCC(CC2(C)CC(C(C)(C)C)C2)C1CC | c1cc(NC2CCC2)ncn1 | 291.277 | 67.2008 | 1.9137 | 6 | 3 |
CCc1nnc(N2C[C@@H]3CC[C@@H](O)[C@H]3C2)c(CN)c1CC | 252,876,028 | QSBNEGJFAAVHEI-VZJVUDMVSA-N | 290.411 | 1.267 | 0 | 10 | CDAE | null | CCc1nnc(N2C[C@@H]3CC[C@@H](O)[C@H]3C2)c(CN)c1CC | true | CCC1CCC(C2CC3CCC(C)C3C2)C(CC)C1CC | c1cnnc(N2CC3CCCC3C2)c1 | 290.411 | 83.1132 | 1.2672 | 5 | 2 |
CNc1nc(C)c(C(=O)N[C@H]2COC[C@@H]2OC)cc1Cl | 2,177,280,325 | RQYITMZFGZDWJB-QWRGUYRKSA-N | 299.758 | 1.229 | 0 | 10 | CDAE | null | CNc1nc(C)c(C(=O)N[C@H]2COC[C@@H]2OC)cc1Cl | true | CCC1CC(C)C(C(C)CC2CCCC2CC)CC1C | O=C(NC1CCOC1)c1cccnc1 | 299.758 | 76.4009 | 1.22872 | 5 | 2 |
CCC(CC)(CO)CNC[C@]12COC[C@H]1C2(F)F | 2,043,616,632 | VISMWEXNAUCPJK-PWSUYJOCSA-N | 263.328 | 1.656 | 0 | 10 | CDAE | null | CCC(CC)(CO)CNC[C@]12COC[C@H]1C2(F)F | true | CCC(CC)(CC)CCCC12CCCC1C2(C)C | C1OCC2CC12 | 263.328 | 64.6595 | 1.6564 | 3 | 2 |
NC1(Cc2nc([C@H]3CC[C@@H]4C[C@H]34)no2)CCOCC1 | 2,329,165,151 | ONJBRSJKRQZUBR-VWYCJHECSA-N | 263.341 | 1.634 | 0 | 10 | CDAE | null | NC1(Cc2nc([C@H]3CC[C@@H]4C[C@@H]43)no2)CCOCC1 | false | CC1(CC2CCC(C3CCC4CC43)C2)CCCCC1 | C1CC(Cc2nc(C3CCC4CC43)no2)CCO1 | 263.341 | 68.5454 | 1.6335 | 5 | 1 |
CN(C)CCC[C@H]1CN(CCC2(O)CCC2)CCO1 | 662,326,353 | SBBFCKVFLDGTMQ-AWEZNQCLSA-N | 270.417 | 1.334 | 0 | 10 | CDAE | null | CN(C)CCC[C@H]1CN(CCC2(O)CCC2)CCO1 | true | CC(C)CCCC1CCCC(CCC2(C)CCC2)C1 | C1CC(CCN2CCOCC2)C1 | 270.417 | 77.3858 | 1.3341 | 4 | 1 |
COc1c([C@@H](O)C(=O)c2ccccc2O)c(C)nn1C | 2,147,124,144 | XMNSAGFRIJOPSC-CYBMUJFWSA-N | 276.292 | 1.359 | 0 | 10 | CDAE | null | COc1c([C@@H](O)C(=O)c2ccccc2O)c(C)nn1C | true | CCC1C(C)CC(C)C1C(C)C(C)C1CCCCC1C | O=C(Cc1cn[nH]c1)c1ccccc1 | 276.292 | 71.8941 | 1.35902 | 6 | 2 |
CO[C@@H]1CCO[C@@H](Cn2cncc2[C@]2(C)CCCN2)C1 | 2,197,656,170 | YODUYLAKHUHDCW-NFAWXSAZSA-N | 279.384 | 1.676 | 0 | 10 | CDAE | null | CO[C@@H]1CCO[C@@H](Cn2cncc2[C@]2(C)CCCN2)C1 | true | CCC1CCCC(CC2CCCC2C2(C)CCCC2)C1 | c1ncn(CC2CCCCO2)c1C1CCCN1 | 279.384 | 76.5867 | 1.6757 | 5 | 1 |
CN(C[C@@H]1C[C@@H]1CF)C(=O)[C@H](N)CC(F)(F)F | 1,909,480,408 | VZMFUQMRQFKDDH-GJMOJQLCSA-N | 256.243 | 1.33 | 0 | 10 | CDAE | null | CN(C[C@@H]1C[C@@H]1CF)C(=O)[C@H](N)CC(F)(F)F | true | CCC1CC1CC(C)C(C)C(C)CC(C)(C)C | C1CC1 | 256.243 | 53.8564 | 1.3301 | 2 | 1 |
C[C@@H](N)CCCc1cn(C[C@H]2CCC2(F)F)nn1 | 2,313,790,068 | ITSWRNFQXNKAQJ-NXEZZACHSA-N | 258.316 | 1.993 | 0 | 10 | CDAE | null | C[C@@H](N)CCCc1cn(C[C@H]2CCC2(F)F)nn1 | true | CC(C)CCCC1CCC(CC2CCC2(C)C)C1 | c1cn(CC2CCC2)nn1 | 258.316 | 64.2804 | 1.9933 | 4 | 1 |
COCCN(CC(F)(F)CNC1CC1)[C@@H]1CCSC1 | 2,113,781,727 | BSDLSQABZOJDCU-GFCCVEGCSA-N | 294.411 | 1.828 | 0 | 10 | CDAE | null | COCCN(CC(F)(F)CNC1CC1)[C@@H]1CCSC1 | true | CCCCC(CC(C)(C)CCC1CC1)C1CCCC1 | C(CNC1CC1)CNC1CCSC1 | 294.411 | 75.1507 | 1.8276 | 4 | 1 |
CN(C1CCC(C)(C)CC1)C1(CN)COCCOC1 | 311,812,379 | GVDQVAQGWKFWBQ-UHFFFAOYSA-N | 270.417 | 1.631 | 0 | 10 | CDAE | null | CN(C1CCC(C)(C)CC1)C1(CN)COCCOC1 | true | CCC1(C(C)C2CCC(C)(C)CC2)CCCCCC1 | C1CCC(NC2COCCOC2)CC1 | 270.417 | 77.2234 | 1.6313 | 4 | 1 |
CC1(C)[C@H](C(=O)O)[C@H]1C(=O)NC[C@H]1C[C@@H]2CC[C@H](C1)O2 | 2,181,328,429 | OZURFJLGPAFSGB-SVNGYHJRSA-N | 281.352 | 1.417 | 0 | 10 | CDAE | null | CC1(C)[C@H](C(=O)O)[C@H]1C(=O)NC[C@@H]1C[C@H]2CC[C@@H](C1)O2 | false | CC(C)C1C(C(C)CCC2CC3CCC(C3)C2)C1(C)C | O=C(NCC1CC2CCC(C1)O2)C1CC1 | 281.352 | 72.0255 | 1.417 | 3 | 2 |
CCCc1c(N)ncnc1N[C@H]1CC[C@](C)(O)C1 | 2,066,748,839 | XQNQZOFLMMIVIN-ZANVPECISA-N | 250.346 | 1.727 | 0 | 10 | CDAE | null | CCCc1c(N)ncnc1N[C@H]1CC[C@](C)(O)C1 | true | CCCC1C(C)CCCC1CC1CCC(C)(C)C1 | c1cc(NC2CCCC2)ncn1 | 250.346 | 72.3249 | 1.7267 | 5 | 3 |
COCC1(C[C@@H](NN)c2cc(C)nn2C)CCCC1 | 2,094,235,769 | PMQUVRMAMWADGP-GFCCVEGCSA-N | 266.389 | 1.83 | 0 | 10 | CDAE | null | COCC1(C[C@@H](NN)c2cc(C)nn2C)CCCC1 | true | CCCC1(CC(CC)C2CC(C)CC2C)CCCC1 | c1cc(CCC2CCCC2)[nH]n1 | 266.389 | 75.4031 | 1.82982 | 5 | 2 |
Cc1oncc1CNC(=O)C1(c2ccccn2)CC1 | 1,472,097,139 | LJMQXOXBHMEIKK-UHFFFAOYSA-N | 257.293 | 1.726 | 0 | 10 | CDAE | null | Cc1oncc1CNC(=O)C1(c2ccccn2)CC1 | true | CC1CCCC1CCC(C)C1(C2CCCCC2)CC1 | O=C(NCc1cnoc1)C1(c2ccccn2)CC1 | 257.293 | 68.2357 | 1.72602 | 4 | 1 |
Nc1cc(=NC[C@@H]2C[C@@]23CCOC3)[nH]c(C(F)(F)F)n1 | 2,156,720,376 | TUNQAYMAZKIEFP-WRWORJQWSA-N | 288.273 | 1.338 | 0 | 10 | CDAE | null | Nc1cc(=NC[C@@H]2C[C@@]23CCOC3)[nH]c(C(F)(F)F)n1 | true | CC1CC(CCC2CC23CCCC3)CC(C(C)(C)C)C1 | c1cc(=NCC2CC23CCOC3)[nH]cn1 | 288.273 | 64.4081 | 1.338 | 4 | 2 |
O=C(N[C@@H]1CC[C@@H]2C[C@@H]21)N1C[C@H]2CCC[C@@]2(C(=O)O)C1 | 2,144,558,851 | ZJFAYRGLENDYRE-BJIWRROBSA-N | 278.352 | 1.681 | 0 | 10 | CDAE | null | O=C(N[C@@H]1CC[C@@H]2C[C@@H]21)N1C[C@H]2CCC[C@@]2(C(=O)O)C1 | true | CC(CC1CCC2CC12)C1CC2CCCC2(C(C)C)C1 | O=C(NC1CCC2CC21)N1CC2CCCC2C1 | 278.352 | 72.1335 | 1.6812 | 2 | 2 |
F[C@H]1CNC[C@@H]1COc1nc2cccnc2s1 | 2,008,016,715 | MEMIGQGCCMSDKV-SFYZADRCSA-N | 253.302 | 1.628 | 0 | 10 | CDAE | null | F[C@H]1CNC[C@@H]1COc1nc2cccnc2s1 | true | CC1CCCC1CCC1CC2CCCCC2C1 | c1cnc2sc(OCC3CCNC3)nc2c1 | 253.302 | 64.1657 | 1.6276 | 5 | 1 |
Cc1n[nH]c(C)c1CC(=O)NCCC(C)(C)CCC(=O)O | 87,661,864 | HHYMCROMIINHIZ-UHFFFAOYSA-N | 295.383 | 1.966 | 0 | 10 | CDAE | null | Cc1n[nH]c(C)c1CC(=O)NCCC(C)(C)CCC(=O)O | true | CC(C)CCC(C)(C)CCCC(C)CC1C(C)CCC1C | c1cn[nH]c1 | 295.383 | 80.0432 | 1.96634 | 3 | 3 |
Cc1csc([C@@H](O)c2ccn(C3CCNCC3)n2)n1 | 2,140,399,118 | VICKTIYVJBONJD-LBPRGKRZSA-N | 278.381 | 1.654 | 0 | 10 | CDAE | null | Cc1csc([C@@H](O)c2ccn(C3CCNCC3)n2)n1 | true | CC1CCC(C(C)C2CCC(C3CCCCC3)C2)C1 | c1csc(Cc2ccn(C3CCNCC3)n2)n1 | 278.381 | 74.2805 | 1.65422 | 6 | 2 |
C[C@@H]1CCN(C(=O)[C@H]2CCC[C@H](C(=O)O)C2)C[C@@H]1N | 697,898,564 | UMVAHWBIHHTJSZ-RHYQMDGZSA-N | 268.357 | 1.073 | 0 | 10 | CDAE | null | C[C@@H]1CCN(C(=O)[C@H]2CCC[C@H](C(=O)O)C2)C[C@@H]1N | true | CC(C)C1CCCC(C(C)C2CCC(C)C(C)C2)C1 | O=C(C1CCCCC1)N1CCCCC1 | 268.357 | 71.4202 | 1.0731 | 3 | 2 |
CC1(C)[C@H](O)CN1C(=O)C1(c2ccc(F)cc2)CC1 | 2,136,610,655 | BCMSYZUUZMHRSW-GFCCVEGCSA-N | 263.312 | 1.839 | 0 | 10 | CDAE | null | CC1(C)[C@H](O)CN1C(=O)C1(c2ccc(F)cc2)CC1 | true | CC1CCC(C2(C(C)C3CC(C)C3(C)C)CC2)CC1 | O=C(N1CCC1)C1(c2ccccc2)CC1 | 263.312 | 69.1108 | 1.839 | 2 | 1 |
C[C@H]1CCCCCN1[C@]1(C(=O)O)CCCNCC1 | 2,321,871,107 | GXHZZRXEJFBKPE-GXTWGEPZSA-N | 254.374 | 1.848 | 0 | 10 | CDAE | null | C[C@H]1CCCCCN1[C@]1(C(=O)O)CCCNCC1 | true | CC1CCCCCC1C1(C(C)C)CCCCCC1 | C1CCCN(C2CCCNCC2)CC1 | 254.374 | 71.7235 | 1.8478 | 3 | 2 |
COC(=O)c1csc(CN(C)Cc2ccncn2)c1 | 711,424,407 | YBZZBKONVHFKRW-UHFFFAOYSA-N | 277.349 | 1.957 | 0 | 10 | CDAE | null | COC(=O)c1csc(CN(C)Cc2ccncn2)c1 | true | CCC(C)C1CCC(CC(C)CC2CCCCC2)C1 | c1csc(CNCc2ccncn2)c1 | 277.349 | 72.8615 | 1.9567 | 6 | 0 |
CCCn1cc(N)cc1C(=O)N[C@@H]1CCNC[C@@H]1C | 1,876,521,854 | SWTRFTCPZHNDPB-CMPLNLGQSA-N | 264.373 | 1.208 | 0 | 10 | CDAE | null | CCCn1cc(N)cc1C(=O)N[C@@H]1CCNC[C@@H]1C | true | CCCC1CC(C)CC1C(C)CC1CCCCC1C | O=C(NC1CCNCC1)c1ccc[nH]1 | 264.373 | 77.0403 | 1.2081 | 4 | 3 |
CC[C@@]12CC[C@@](CNC(=O)[C@@H]3C[C@@H]3[C@@H]3C[C@H]3N)(CO1)C2 | 2,201,818,622 | JDNFBJNVAGKRPR-CVZQHSHTSA-N | 278.396 | 1.435 | 0 | 10 | CDAE | null | CC[C@@]12CC[C@@](CNC(=O)[C@@H]3C[C@@H]3[C@@H]3C[C@H]3N)(CO1)C2 | true | CCC12CCC(CCC(C)C3CC3C3CC3C)(CC1)C2 | O=C(NCC12CCC(C1)OC2)C1CC1C1CC1 | 278.396 | 75.9471 | 1.4352 | 3 | 2 |
Cc1ncsc1[C@H](C)NC(=O)c1c(C)o[nH]c1=N | 2,222,062,939 | FXGMMRBIHWSNEL-LURJTMIESA-N | 266.326 | 1.652 | 0 | 10 | CDAE | null | Cc1ncsc1[C@H](C)NC(=O)c1c(C)o[nH]c1=N | true | CC1CCCC1C(C)CC(C)C1C(C)CCC1C | N=c1[nH]occ1C(=O)NCc1cncs1 | 266.326 | 66.3826 | 1.65151 | 5 | 3 |
CCCn1cc(N2CCNC[C@H]2C(F)(F)F)cn1 | 2,066,603,571 | PNYVPHDPDSZZQF-JTQLQIEISA-N | 262.279 | 1.634 | 0 | 10 | CDAE | null | CCCn1cc(N2CCNC[C@H]2C(F)(F)F)cn1 | true | CCCC1CCC(C2CCCCC2C(C)(C)C)C1 | c1n[nH]cc1N1CCNCC1 | 262.279 | 62.5767 | 1.6336 | 4 | 1 |
COC[C@]12CCC[C@H]1CN(Cc1ccc(=N)[nH]c1)C2 | 2,231,274,258 | SAXHBDAXTLECST-DZGCQCFKSA-N | 261.369 | 1.743 | 0 | 10 | CDAE | null | COC[C@]12CCC[C@H]1CN(Cc1ccc(=N)[nH]c1)C2 | true | CCCC12CCCC1CC(CC1CCC(C)CC1)C2 | N=c1ccc(CN2CC3CCCC3C2)c[nH]1 | 261.369 | 73.5744 | 1.74267 | 3 | 2 |
CC(C)(C)[C@@H]1C[C@@H]1NS(=O)(=O)c1ccc(NN)cc1 | 2,135,441,582 | IXPHIRRSKQMJOA-NEPJUHHUSA-N | 283.397 | 1.685 | 0 | 10 | CDAE | null | CC(C)(C)[C@@H]1C[C@@H]1NS(=O)(=O)c1ccc(NN)cc1 | true | CCC1CCC(C(C)(C)CC2CC2C(C)(C)C)CC1 | O=S(=O)(NC1CC1)c1ccccc1 | 283.397 | 75.9236 | 1.6851 | 4 | 3 |
CNc1ccc(F)cc1C(=O)N1C[C@@H]2CC[C@H](O)[C@H]2C1 | 2,203,372,050 | JENFCIJMPMSKDQ-WFBYXXMGSA-N | 278.327 | 1.71 | 0 | 10 | CDAE | null | CNc1ccc(F)cc1C(=O)N1C[C@@H]2CC[C@H](O)[C@H]2C1 | true | CCC1CCC(C)CC1C(C)C1CC2CCC(C)C2C1 | O=C(c1ccccc1)N1CC2CCCC2C1 | 278.327 | 74.071 | 1.7103 | 3 | 2 |
C[C@@H]1C[C@@H](NCCOc2ncccc2F)CCN1C | 271,452,510 | DVZHWJUXKNEVLB-NEPJUHHUSA-N | 267.348 | 1.672 | 0 | 10 | CDAE | null | C[C@@H]1C[C@@H](NCCOc2ncccc2F)CCN1C | true | CC1CCC(CCCCC2CCCCC2C)CC1C | c1ccc(OCCNC2CCNCC2)nc1 | 267.348 | 72.8067 | 1.6718 | 4 | 1 |
N=C(NO)c1cccc(CN[C@@H]2C[C@@]23CCCOC3)n1 | 2,198,294,467 | ZTJYYNMKZGIYGO-TZMCWYRMSA-N | 276.34 | 1.044 | 0 | 10 | CDAE | null | N=C(NO)c1cccc(CN[C@@H]2C[C@@]23CCCOC3)n1 | true | CCC(C)C1CCCC(CCC2CC23CCCCC3)C1 | c1ccc(CNC2CC23CCCOC3)nc1 | 276.34 | 73.7186 | 1.04447 | 5 | 4 |
Cc1nc2c(C(=O)C[C@H]3C[C@@H](N)CCO3)ncnc2s1 | 2,189,139,906 | OKXSQFFIGXEIFX-DTWKUNHWSA-N | 292.364 | 1.474 | 0 | 10 | CDAE | null | Cc1nc2c(C(=O)C[C@H]3C[C@@H](N)CCO3)ncnc2s1 | true | CC1CCCC(CC(C)C2CCCC3CC(C)CC32)C1 | O=C(CC1CCCCO1)c1ncnc2scnc12 | 292.364 | 75.8439 | 1.47382 | 7 | 1 |
CCNC(=O)NC(=O)COc1ccccc1[C@H](C)NC | 2,192,599,561 | BZWZNXSBBSKJMF-JTQLQIEISA-N | 279.34 | 1.192 | 0 | 10 | CDAE | null | CCNC(=O)NC(=O)COc1ccccc1[C@H](C)NC | true | CCCC(C)CC(C)CCC1CCCCC1C(C)CC | c1ccccc1 | 279.34 | 76.6271 | 1.1915 | 4 | 3 |
C[C@](N)(CNC1CCC2(CCO2)CC1)C(F)(F)F | 2,220,104,593 | ZGQRXJJLYHOGSW-YVNMAJEFSA-N | 266.307 | 1.957 | 0 | 10 | CDAE | null | C[C@](N)(CNC1CCC2(CCO2)CC1)C(F)(F)F | true | CC(C)(C)C(C)(C)CCC1CCC2(CCC2)CC1 | C1CCC2(CC1)CCO2 | 266.307 | 62.2061 | 1.9574 | 3 | 2 |
N[C@H]1CC[C@H](CC(=O)N[C@@H]2CCC[C@@H]2CC(=O)O)CC1 | 2,205,442,100 | WZWZZVMQQKMLNG-FDYHWXHSSA-N | 282.384 | 1.654 | 0 | 10 | CDAE | null | N[C@H]1CC[C@H](CC(=O)N[C@@H]2CCC[C@@H]2CC(=O)O)CC1 | true | CC(C)CC1CCCC1CC(C)CC1CCC(C)CC1 | O=C(CC1CCCCC1)NC1CCCC1 | 282.384 | 76.0749 | 1.6536 | 3 | 3 |
CCNCc1nc(N(C)CCn2ccnc2)oc1C | 2,110,130,247 | VFIUFOQFZYHZLR-UHFFFAOYSA-N | 263.345 | 1.425 | 0 | 10 | CDAE | null | CCNCc1nc(N(C)CCn2ccnc2)oc1C | true | CCCCC1CC(C(C)CCC2CCCC2)CC1C | c1cn(CCNc2ncco2)cn1 | 263.345 | 74.1177 | 1.42542 | 6 | 1 |
Cc1nc([C@@H](N)c2cn(C(F)F)c(C)n2)[nH]c1C | 2,257,137,603 | FUMUUMQRXJJFFI-VIFPVBQESA-N | 255.272 | 1.975 | 0 | 10 | CDAE | null | Cc1nc([C@@H](N)c2cn(C(F)F)c(C)n2)[nH]c1C | true | CC(C)C1CC(C(C)C2CC(C)C(C)C2)CC1C | c1c[nH]c(Cc2c[nH]cn2)n1 | 255.272 | 62.3091 | 1.97466 | 4 | 2 |
O=C(NCCC[C@H]1CCCN1)c1cncc(Cl)n1 | 1,964,339,732 | NISXYXLQXIHZRR-SECBINFHSA-N | 268.748 | 1.392 | 0 | 10 | CDAE | null | O=C(NCCC[C@H]1CCCN1)c1cncc(Cl)n1 | true | CC1CCCC(C(C)CCCCC2CCCC2)C1 | O=C(NCCCC1CCCN1)c1cnccn1 | 268.748 | 69.6339 | 1.392 | 4 | 2 |
CC(C)(C)c1n[nH]c(CNC(=O)Cc2cccc(O)c2)n1 | 458,022,653 | IFYHDQWISWPCIW-UHFFFAOYSA-N | 288.351 | 1.667 | 0 | 10 | CDAE | null | CC(C)(C)c1n[nH]c(CNC(=O)Cc2cccc(O)c2)n1 | true | CC1CCCC(CC(C)CCC2CCC(C(C)(C)C)C2)C1 | O=C(Cc1ccccc1)NCc1ncn[nH]1 | 288.351 | 78.7402 | 1.6667 | 4 | 3 |
C[C@H](O)c1ccc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)cc1 | 252,454,315 | CXFILIZRMYTNLN-UTUOFQBUSA-N | 299.392 | 1.538 | 0 | 10 | CDAE | null | C[C@@H]1CN(S(=O)(=O)c2ccc([C@H](C)O)cc2)C[C@@H](C)O1 | false | CC1CC(C)CC(C(C)(C)C2CCC(C(C)C)CC2)C1 | O=S(=O)(c1ccccc1)N1CCOCC1 | 299.392 | 75.8436 | 1.5378 | 4 | 1 |
C[C@H](F)[C@H](N)C(=O)NCC1(N(C)C)CCCCC1 | 2,069,847,402 | QWISZZAMGXSVIP-QWRGUYRKSA-N | 259.369 | 1.052 | 0 | 10 | CDAE | null | C[C@H](F)[C@H](N)C(=O)NCC1(N(C)C)CCCCC1 | true | CC(C)C(C)C(C)CCC1(C(C)C)CCCCC1 | C1CCCCC1 | 259.369 | 71.0581 | 1.0524 | 3 | 2 |
CCCC1CC(CN)(N2C[C@H]3CC[C@H]2CN3C)C1 | 2,066,584,657 | IZVUARHJDWFMEF-FUUBYGMNSA-N | 251.418 | 1.672 | 0 | 10 | CDAE | null | CCCC1CC(CN)(N2C[C@H]3CC[C@H]2CN3C)C1 | true | CCCC1CC(CC)(C2CC3CCC2CC3C)C1 | C1CC(N2CC3CCC2CN3)C1 | 251.418 | 75.5634 | 1.6724 | 3 | 1 |
CCc1noc(C)c1CNC[C@@H](C)NC(=O)[C@@H](C)COC | 1,374,737,736 | LZGWHCGCFNJIBG-WDEREUQCSA-N | 297.399 | 1.422 | 0 | 10 | CDAE | null | CCc1noc(C)c1CNC[C@@H](C)NC(=O)[C@@H](C)COC | true | CCCC(C)C(C)CC(C)CCCC1C(C)CCC1CC | c1cnoc1 | 297.399 | 80.9694 | 1.42222 | 5 | 2 |
Cc1cnc(C(=O)O)nc1N(C)C[C@]1(F)C[C@H]1C | 2,085,435,023 | IBGZUPNQXAWLCR-PRHODGIISA-N | 253.277 | 1.668 | 0 | 10 | CDAE | null | Cc1cnc(C(=O)O)nc1N(C)C[C@]1(F)C[C@H]1C | true | CC(C)C1CCC(C)C(C(C)CC2(C)CC2C)C1 | c1cc(NCC2CC2)ncn1 | 253.277 | 64.6183 | 1.66752 | 4 | 1 |
CNc1snc(C)c1C(=O)N1CCC12CCOCC2 | 368,431,029 | BEERBDBJQJJDMN-UHFFFAOYSA-N | 281.381 | 1.888 | 0 | 10 | CDAE | null | CNc1snc(C)c1C(=O)N1CCC12CCOCC2 | true | CCC1CCC(C)C1C(C)C1CCC12CCCCC2 | O=C(c1cnsc1)N1CCC12CCOCC2 | 281.381 | 74.8352 | 1.88832 | 5 | 1 |
CNCCOCCN1C[C@@](C)(C(F)(F)F)CC1=O | 2,054,210,330 | FTEBUBRBDBNFSG-JTQLQIEISA-N | 268.279 | 1.023 | 0 | 10 | CDAE | null | CNCCOCCN1C[C@@](C)(C(F)(F)F)CC1=O | true | CCCCCCCC1CC(C)(C(C)(C)C)CC1C | O=C1CCCN1 | 268.279 | 60.1047 | 1.0233 | 3 | 1 |
CCN(CC)CC(C)(C)NC[C@@H](O)COCC(C)C | 308,629,390 | AYKBJMNZZVIYMC-CQSZACIVSA-N | 274.449 | 1.73 | 0 | 10 | CDAE | null | CCN(CC)CC(C)(C)NC[C@@H](O)COCC(C)C | true | CCC(CC)CC(C)(C)CCC(C)CCCC(C)C | 274.449 | 81.5335 | 1.7299 | 4 | 2 | |
C/C(C(=O)O)=C(\C)C(=O)N[C@H](CO)CC(C)(C)C | 393,420,853 | IRQMGKZLDSILNW-QROTZFDESA-N | 257.33 | 1.321 | 0 | 10 | CDAE | null | C/C(C(=O)O)=C(\C)C(=O)N[C@H](CO)CC(C)(C)C | true | CCC(CC(C)C(C)C(C)C(C)C)CC(C)(C)C | 257.33 | 69.0983 | 1.3207 | 3 | 3 | |
CN(C)C(=O)O[C@@H]1CCN([C@@H]2CCCNC2(C)C)C1 | 2,131,920,138 | PDEPHXBYYCXIEK-VXGBXAGGSA-N | 269.389 | 1.29 | 0 | 10 | CDAE | null | CN(C)C(=O)O[C@@H]1CCN([C@@H]2CCCNC2(C)C)C1 | true | CC(C)C(C)CC1CCC(C2CCCCC2(C)C)C1 | C1CNCC(N2CCCC2)C1 | 269.389 | 75.2497 | 1.2895 | 4 | 1 |
COC[C@H](C)CC[C@@H](N)[C@H](O)c1cnn(C(F)F)c1 | 2,130,957,060 | QDRKFVZVMXMOPF-FBIMIBRVSA-N | 277.315 | 1.702 | 0 | 10 | CDAE | null | COC[C@H](C)CC[C@@H](N)[C@H](O)c1cnn(C(F)F)c1 | true | CCCC(C)CCC(C)C(C)C1CCC(C(C)C)C1 | c1cn[nH]c1 | 277.315 | 66.6892 | 1.7016 | 5 | 2 |
CN(C[C@@H](O)C1CC1)C(=O)[C@@H]1C[C@@H]2CSC[C@@H](C2)C1 | 2,228,461,488 | NFPXAKXRYJFIAG-ZMJPVWNMSA-N | 283.437 | 1.995 | 0 | 10 | CDAE | null | CN(C[C@@H](O)C1CC1)C(=O)[C@@H]1C[C@@H]2CSC[C@@H](C2)C1 | true | CC(CC(C)C(C)C1CC2CCCC(C2)C1)C1CC1 | O=C(NCCC1CC1)C1CC2CSCC(C2)C1 | 283.437 | 78.0138 | 1.995 | 3 | 1 |
CC1(C)[C@@H](CNC2CC2)[C@@]1(C)C1CS(=O)(=O)C1 | 1,942,304,665 | MUMHPZPLWRCGNQ-DGCLKSJQSA-N | 257.399 | 1.445 | 0 | 10 | CDAE | null | CC1(C)[C@@H](CNC2CC2)[C@@]1(C)C1CS(=O)(=O)C1 | true | CC1(C)CC(C2(C)C(CCC3CC3)C2(C)C)C1 | O=S1(=O)CC(C2CC2CNC2CC2)C1 | 257.399 | 68.5465 | 1.4453 | 3 | 1 |
Cc1nnc(N2CCCCCC2)n1C[C@]1(C)CN(C)C1=O | 1,693,498,335 | BKKMOOGQGMESGJ-HNNXBMFYSA-N | 291.399 | 1.445 | 0 | 10 | CDAE | null | Cc1nnc(N2CCCCCC2)n1C[C@]1(C)CN(C)C1=O | true | CC1CCC(C2CCCCCC2)C1CC1(C)CC(C)C1C | O=C1NCC1Cn1cnnc1N1CCCCCC1 | 291.399 | 81.184 | 1.44522 | 5 | 0 |
C[C@@H]1C[C@@H](C(=O)N(C)CC(=O)NCc2ccco2)[C@@H](C)O1 | 864,540,490 | IPGWHWSRNONZGW-NQBHXWOUSA-N | 294.351 | 1.168 | 0 | 10 | CDAE | null | C[C@@H]1C[C@@H](C(=O)N(C)CC(=O)NCc2ccco2)[C@@H](C)O1 | true | CC(CCC1CCCC1)CC(C)C(C)C1CC(C)CC1C | O=C(CNC(=O)C1CCOC1)NCc1ccco1 | 294.351 | 76.3077 | 1.1677 | 4 | 1 |
Cc1cc(C(=O)NC[C@@]2(C(=O)O)CCCOC2)c(C)s1 | 630,335,574 | QEXORLJPSHPZEB-AWEZNQCLSA-N | 297.376 | 1.976 | 0 | 10 | CDAE | null | Cc1cc(C(=O)NC[C@@]2(C(=O)O)CCCOC2)c(C)s1 | true | CC1CC(C)C(C(C)CCC2(C(C)C)CCCCC2)C1 | O=C(NCC1CCCOC1)c1ccsc1 | 297.376 | 76.248 | 1.97614 | 4 | 2 |
C[C@H](CN)[C@@H](Cc1ccncc1)OCCC(=O)O | 2,262,129,948 | HDMUALGVVWUGOA-ZYHUDNBSSA-N | 252.314 | 1.079 | 0 | 10 | CDAE | null | C[C@H](CN)[C@@H](Cc1ccncc1)OCCC(=O)O | true | CCC(C)C(CCCC(C)C)CC1CCCCC1 | c1ccncc1 | 252.314 | 68.1522 | 1.0788 | 4 | 2 |
FC(F)(F)c1nocc1CN[C@@H]1CCO[C@@]12CCOC2 | 1,967,555,970 | QNWCONPJXHZSOJ-MWLCHTKSSA-N | 292.257 | 1.731 | 0 | 10 | CDAE | null | FC(F)(F)c1nocc1CN[C@@H]1CCO[C@@]12CCOC2 | true | CC(C)(C)C1CCCC1CCC1CCCC12CCCC2 | c1nocc1CNC1CCOC12CCOC2 | 292.257 | 60.8687 | 1.731 | 5 | 1 |
Cc1cscc1C(=O)N1CCO[C@@H]2C[C@H](C(=O)O)C[C@@H]21 | 2,199,790,707 | CYTASCLJCRRCSY-ADEWGFFLSA-N | 295.36 | 1.761 | 0 | 10 | CDAE | null | Cc1cscc1C(=O)N1CCO[C@@H]2C[C@H](C(=O)O)C[C@@H]21 | true | CC(C)C1CC2CCCC(C(C)C3CCCC3C)C2C1 | O=C(c1ccsc1)N1CCOC2CCCC21 | 295.36 | 73.9803 | 1.76072 | 4 | 1 |
CO[C@@H]1CCN(C[C@@H]2CCC3(CCC3)C2=O)C[C@H]1OC | 2,199,542,374 | LOIMWGSBGJPMED-BFHYXJOUSA-N | 281.396 | 1.872 | 0 | 10 | CDAE | null | CO[C@@H]1CCN(C[C@@H]2CCC3(CCC3)C2=O)C[C@H]1OC | true | CCC1CCC(CC2CCC3(CCC3)C2C)CC1CC | O=C1C(CN2CCCCC2)CCC12CCC2 | 281.396 | 76.666 | 1.8715 | 4 | 0 |
COc1cc(N)cc(C(=O)N[C@@H](C)C[C@H](C)O)c1 | 228,049,351 | RWYQQFODWKJDLV-IUCAKERBSA-N | 252.314 | 1.167 | 0 | 10 | CDAE | null | COc1cc(N)cc(C(=O)N[C@@H](C)C[C@H](C)O)c1 | true | CCC1CC(C)CC(C(C)CC(C)CC(C)C)C1 | c1ccccc1 | 252.314 | 70.6324 | 1.1666 | 4 | 3 |
CC1(NC(=O)N2C[C@@H](O)CC3(CCC3)C2)CCC1 | 2,069,314,177 | MRDQBUIEAZXTSM-NSHDSACASA-N | 252.358 | 1.876 | 0 | 10 | CDAE | null | CC1(NC(=O)N2C[C@@H](O)CC3(CCC3)C2)CCC1 | true | CC1CC(C(C)CC2(C)CCC2)CC2(CCC2)C1 | O=C(NC1CCC1)N1CCCC2(CCC2)C1 | 252.358 | 69.2685 | 1.8755 | 2 | 2 |
CCOc1ccc(CN(C)[C@@H](C)COCCN)cn1 | 2,338,036,247 | XEBXKNSTYUPTJI-LBPRGKRZSA-N | 267.373 | 1.276 | 0 | 10 | CDAE | null | CCOc1ccc(CN(C)[C@@H](C)COCCN)cn1 | true | CCCCCC(C)C(C)CC1CCC(CCC)CC1 | c1ccncc1 | 267.373 | 76.2084 | 1.2759 | 5 | 1 |
CN([C@H](CN)[C@H]1CCOC1)[C@@H]1C[C@H]2CC[C@H]1C21CC1 | 1,907,066,863 | RVFPBOBMMPPYON-NJVJYBDUSA-N | 264.413 | 1.861 | 0 | 10 | CDAE | null | CN([C@H](CN)[C@H]1CCOC1)[C@@H]1C[C@H]2CC[C@H]1C21CC1 | true | CCC(C1CCCC1)C(C)C1CC2CCC1C21CC1 | C1CC(CNC2CC3CCC2C32CC2)CO1 | 264.413 | 75.8174 | 1.8607 | 3 | 1 |
Cn1ccc(C(=O)CN2C[C@@H]3CSC[C@H]3C2)c1 | 711,532,389 | KAGAMBOMKCYBHE-VXGBXAGGSA-N | 250.367 | 1.503 | 0 | 10 | CDAE | null | Cn1ccc(C(=O)CN2C[C@@H]3CSC[C@H]3C2)c1 | true | CC1CCC(C(C)CC2CC3CCCC3C2)C1 | O=C(CN1CC2CSCC2C1)c1cc[nH]c1 | 250.367 | 70.4885 | 1.5026 | 4 | 0 |
CCc1cccc([C@@](C)(O)[C@@H](N)C[C@H]2[C@@H]3COC[C@@H]32)n1 | 2,188,926,007 | ZKGDGQYPBKYIEQ-HAFSJTIUSA-N | 276.38 | 1.461 | 0 | 10 | CDAE | null | CCc1cccc([C@@](C)(O)[C@@H](N)C[C@H]2[C@@H]3COC[C@@H]32)n1 | true | CCC1CCCC(C(C)(C)C(C)CC2C3CCCC32)C1 | c1ccc(CCCC2C3COCC23)nc1 | 276.38 | 77.0672 | 1.4613 | 4 | 2 |
CN(CCc1cccs1)C(=O)c1cnc(NN)nc1 | 311,593,607 | DOOJTKIHLWHYIC-UHFFFAOYSA-N | 277.353 | 1.138 | 0 | 10 | CDAE | null | CN(CCc1cccs1)C(=O)c1cnc(NN)nc1 | true | CCC1CCC(C(C)C(C)CCC2CCCC2)CC1 | O=C(NCCc1cccs1)c1cncnc1 | 277.353 | 74.8256 | 1.1384 | 6 | 2 |
CCN1CCC[C@H]([C@@H](C)NCCOC(=O)N(C)CC)C1 | 2,179,211,660 | JJDCEKVWKAQAKX-KGLIPLIRSA-N | 285.432 | 1.785 | 0 | 10 | CDAE | null | CCN1CCC[C@H]([C@@H](C)NCCOC(=O)N(C)CC)C1 | true | CCC1CCCC(C(C)CCCCC(C)C(C)CC)C1 | C1CCNCC1 | 285.432 | 81.9547 | 1.7847 | 4 | 1 |
CCc1sc(=NC2[C@@H]3C[C@@H]3[C@H]3C[C@@H]23)[nH]c1C(=O)O | 2,047,795,529 | TUKPPOALZADFGZ-WCTZXXKLSA-N | 264.35 | 1.892 | 0 | 10 | CDAE | null | CCc1sc(=NC2[C@@H]3C[C@@H]3[C@H]3C[C@@H]23)[nH]c1C(=O)O | true | CCC1CC(CC2C3CC3C3CC23)CC1C(C)C | c1csc(=NC2C3CC3C3CC32)[nH]1 | 264.35 | 67.552 | 1.8919 | 3 | 2 |
CCc1ccc(N[C@@]2(C(=O)O)C[C@@H]3CN[C@H]2C3)cc1 | 2,347,954,469 | BMMANGKJWDGVQM-ZLDLUXBVSA-N | 260.337 | 1.866 | 0 | 10 | CDAE | null | CCc1ccc(N[C@@]2(C(=O)O)C[C@@H]3CN[C@H]2C3)cc1 | true | CCC1CCC(CC2(C(C)C)CC3CCC2C3)CC1 | c1ccc(NC2CC3CNC2C3)cc1 | 260.337 | 74.3242 | 1.8661 | 3 | 3 |
Cn1nnc(NC(=O)c2cccc(CO)c2)c1C(F)F | 1,456,806,140 | DNTYITLWIUCANC-UHFFFAOYSA-N | 282.25 | 1.497 | 0 | 10 | CDAE | null | Cn1nnc(NC(=O)c2cccc(CO)c2)c1C(F)F | true | CCC1CCCC(C(C)CC2CCC(C)C2C(C)C)C1 | O=C(Nc1c[nH]nn1)c1ccccc1 | 282.25 | 66.278 | 1.4973 | 5 | 2 |
CO[C@H]1CCCCC[C@H]1NS(=O)(=O)c1cc[nH]c(=N)c1 | 2,144,527,540 | UGBULMCKLWFQOO-NEPJUHHUSA-N | 299.396 | 1.12 | 0 | 10 | CDAE | null | CO[C@H]1CCCCC[C@H]1NS(=O)(=O)c1cc[nH]c(=N)c1 | true | CCC1CCCCCC1CC(C)(C)C1CCCC(C)C1 | N=c1cc(S(=O)(=O)NC2CCCCCC2)cc[nH]1 | 299.396 | 74.6389 | 1.12017 | 4 | 3 |
C[C@@H]1C[C@H]1CCCNC[C@@]1(N)C[C@@H]2OCCC[C@@H]21 | 2,313,261,383 | RKVQLKRBGQNBGY-MRLBHPIUSA-N | 252.402 | 1.909 | 0 | 10 | CDAE | null | C[C@@H]1C[C@H]1CCCNC[C@@]1(N)C[C@@H]2OCCC[C@@H]21 | true | CC1CC1CCCCCC1(C)CC2CCCCC21 | C(CNCC1CC2OCCCC12)CC1CC1 | 252.402 | 73.3741 | 1.9086 | 3 | 2 |
Nc1cnc(Cl)nc1N1CC[C@@H]2COCC[C@@H]21 | 1,941,361,165 | XGRANHCFAXNQMT-APPZFPTMSA-N | 254.721 | 1.327 | 0 | 10 | CDAE | null | Nc1cnc(Cl)nc1N1CC[C@@H]2COCC[C@@H]21 | true | CC1CCC(C)C(C2CCC3CCCCC32)C1 | c1cc(N2CCC3COCCC32)ncn1 | 254.721 | 66.1314 | 1.3274 | 5 | 1 |
C[C@H](CNC[C@H]1CCCO1)OC[C@]12C[C@](C)(CO1)C2 | 2,266,248,694 | FKQFBGUMJPXRMX-TUVASFSCSA-N | 269.385 | 1.729 | 0 | 10 | CDAE | null | C[C@H](CNC[C@H]1CCCO1)OC[C@]12C[C@](C)(CO1)C2 | true | CC(CCCC1CCCC1)CCC12CCC(C)(C1)C2 | C1COC(CNCCOCC23CC(CO2)C3)C1 | 269.385 | 73.2817 | 1.7292 | 4 | 1 |
C[C@H]1C[C@@](NCC(F)F)(C(=O)O)CN1Cc1ccccc1 | 1,893,142,265 | RCEQJESZIVUXCF-NHYWBVRUSA-N | 298.333 | 1.959 | 0 | 10 | CDAE | null | C[C@H]1C[C@@](NCC(F)F)(C(=O)O)CN1Cc1ccccc1 | true | CC(C)CCC1(C(C)C)CC(C)C(CC2CCCCC2)C1 | c1ccc(CN2CCCC2)cc1 | 298.333 | 75.3045 | 1.9589 | 3 | 2 |
CCC[C@](CS[C@@H]1CCOC1)(NCC)C(=O)OC | 2,086,570,468 | HLRJQKJKWVBLDB-DGCLKSJQSA-N | 275.414 | 1.83 | 0 | 10 | CDAE | null | CCC[C@](CS[C@@H]1CCOC1)(NCC)C(=O)OC | true | CCCC(CCC)(CCC1CCCC1)C(C)CC | C1CCOC1 | 275.414 | 75.0137 | 1.8299 | 5 | 1 |
CCCN[C@H](C(=O)O)[C@@H](C)N(C)[C@H]1C[C@@H]2C[C@@H]2C1 | 2,222,648,384 | IKJYJXVHUBODGL-LBELIVKGSA-N | 254.374 | 1.558 | 0 | 10 | CDAE | null | CCCN[C@H](C(=O)O)[C@@H](C)N(C)[C@@H]1C[C@H]2C[C@H]2C1 | false | CCCCC(C(C)C)C(C)C(C)C1CC2CC2C1 | C1CC2CC2C1 | 254.374 | 71.5615 | 1.558 | 3 | 2 |
CN1CCN(C)[C@@H](C(=O)c2cccc3c2COCC3)C1 | 711,162,851 | JHRVFTDGXFSWBT-OAHLLOKOSA-N | 274.364 | 1.188 | 0 | 10 | CDAE | null | CN1CCN(C)[C@@H](C(=O)c2cccc3c2COCC3)C1 | true | CC1CCC(C)C(C(C)C2CCCC3CCCCC32)C1 | O=C(c1cccc2c1COCC2)C1CNCCN1 | 274.364 | 78.0475 | 1.1878 | 4 | 0 |
CC(C)(C)OC(=O)NC[C@@](O)(CF)CCCF | 2,241,267,277 | QWMOXEJQAHOLQB-NSHDSACASA-N | 253.289 | 1.961 | 0 | 10 | CDAE | null | CC(C)(C)OC(=O)NC[C@@](O)(CF)CCCF | true | CCCCC(C)(CC)CCC(C)CC(C)(C)C | 253.289 | 60.3705 | 1.9614 | 3 | 2 | |
C[C@@H](c1ccnn1C)N1CC(CC(C)(C)CN)C1 | 2,078,786,818 | VRNSELZLACKZFH-NSHDSACASA-N | 250.39 | 1.788 | 0 | 10 | CDAE | null | C[C@@H](c1ccnn1C)N1CC(CC(C)(C)CN)C1 | true | CCC(C)(C)CC1CC(C(C)C2CCCC2C)C1 | c1cc(CN2CCC2)[nH]n1 | 250.39 | 74.1384 | 1.7879 | 4 | 1 |
Cc1cc(C(=O)O)nc(N2CCC[C@H]2C(=O)N(C)C)c1 | 2,144,039,761 | RQOAQLJWYYYUNL-NSHDSACASA-N | 277.324 | 1.145 | 0 | 10 | CDAE | null | Cc1cc(C(=O)O)nc(N2CCC[C@H]2C(=O)N(C)C)c1 | true | CC1CC(C(C)C)CC(C2CCCC2C(C)C(C)C)C1 | c1ccc(N2CCCC2)nc1 | 277.324 | 74.9953 | 1.14522 | 4 | 1 |
CCNC[C@@](C)(NC(=O)[C@H]1CC12CCOCC2)C1CC1 | 1,421,566,986 | DEPIOBAADGQNHC-UKRRQHHQSA-N | 280.412 | 1.698 | 0 | 10 | CDAE | null | CCNC[C@@](C)(NC(=O)[C@H]1CC12CCOCC2)C1CC1 | true | CCCCC(C)(CC(C)C1CC12CCCCC2)C1CC1 | O=C(NCC1CC1)C1CC12CCOCC2 | 280.412 | 78.4084 | 1.6975 | 3 | 2 |
Cn1cc([C@@H]2CCCN2[C@H](CN)[C@@H]2CCCCO2)cn1 | 695,040,385 | SQPUUQLHXGZMIW-ZNMIVQPWSA-N | 278.4 | 1.453 | 0 | 10 | CDAE | null | Cn1cc([C@@H]2CCCN2[C@H](CN)[C@@H]2CCCCO2)cn1 | true | CCC(C1CCCCC1)C1CCCC1C1CCC(C)C1 | c1n[nH]cc1C1CCCN1CC1CCCCO1 | 278.4 | 78.3224 | 1.4534 | 5 | 1 |
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