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)Cc1cnc(N2CC3(CO)CCC2CC3)s1 | 2,122,335,706 | CSBOPLDHDAKMJY-UHFFFAOYSA-N | 282.365 | 1.512 | 0 | 10 | CDAE | null | O=C(O)Cc1cnc(N2CC3(CO)CCC2CC3)s1 | true | CCC12CCC(CC1)C(C1CCC(CC(C)C)C1)C2 | c1csc(N2CC3CCC2CC3)n1 | 282.365 | 72.5746 | 1.5115 | 5 | 2 |
CN=c1ccc(CN(C)Cc2ccnc(OC)c2)c[nH]1 | 2,167,085,282 | OPZUTKOIPQNWMB-UHFFFAOYSA-N | 272.352 | 1.581 | 0 | 10 | CDAE | null | CN=c1ccc(CN(C)Cc2ccnc(OC)c2)c[nH]1 | true | CCC1CCC(CC(C)CC2CCCC(CC)C2)CC1 | N=c1ccc(CNCc2ccncc2)c[nH]1 | 272.352 | 78.2397 | 1.5808 | 4 | 1 |
CNCCN1CCC(C(=O)CC2C[C@H]3C[C@@H]3C2)CC1 | 2,339,540,111 | QWHBPUCWYNSKLC-GJZGRUSLSA-N | 264.413 | 1.923 | 0 | 10 | CDAE | null | CNCCN1CCC(C(=O)CC2C[C@H]3C[C@@H]3C2)CC1 | true | CCCCC1CCC(C(C)CC2CC3CC3C2)CC1 | O=C(CC1CC2CC2C1)C1CCNCC1 | 264.413 | 77.0357 | 1.9231 | 3 | 1 |
CSCC[C@@](C)(NCc1coc(C)n1)C(=O)O | 2,305,810,661 | XRRZLLBYDZNFRA-LLVKDONJSA-N | 258.343 | 1.669 | 0 | 10 | CDAE | null | CSCC[C@@](C)(NCc1coc(C)n1)C(=O)O | true | CCCCC(C)(CCC1CCC(C)C1)C(C)C | c1cocn1 | 258.343 | 67.1195 | 1.66902 | 5 | 2 |
C[C@]12CC[C@](CN[C@@H]3CCC[C@H](C(N)=O)C3)(CC1)CO2 | 2,146,218,793 | CRBOXFARYDQMEI-LQKXBSAESA-N | 280.412 | 1.969 | 0 | 10 | CDAE | null | C[C@]12CC[C@](CN[C@@H]3CCC[C@H](C(N)=O)C3)(CC1)CO2 | true | CC(C)C1CCCC(CCC23CCC(C)(CC2)CC3)C1 | C1CCC(NCC23CCC(CC2)OC3)CC1 | 280.412 | 78.2011 | 1.9694 | 3 | 2 |
CN1CCSC[C@H]1c1nc(F)c2c(n1)CCOC2 | 690,196,927 | HUWGUZIULCIRFE-JTQLQIEISA-N | 269.345 | 1.408 | 0 | 10 | CDAE | null | CN1CCSC[C@H]1c1nc(F)c2c(n1)CCOC2 | true | CC1CC(C2CCCCC2C)CC2CCCCC12 | c1nc(C2CSCCN2)nc2c1COCC2 | 269.345 | 68.046 | 1.4081 | 5 | 0 |
CC(C)OCCNC(=O)N[C@H]1CCCC1(F)F | 673,016,309 | JSWUZVQFCVRQQD-VIFPVBQESA-N | 250.289 | 1.898 | 0 | 10 | CDAE | null | CC(C)OCCNC(=O)N[C@H]1CCCC1(F)F | true | CC(C)CCCCC(C)CC1CCCC1(C)C | C1CCCC1 | 250.289 | 60.2084 | 1.8984 | 2 | 2 |
C[C@@H]1CSC[C@@H]1NC(=O)[C@@]12CCC[C@H]1NCC2 | 711,305,584 | VYNLMQAQFYPDLS-LSCVPOLPSA-N | 254.399 | 1.386 | 0 | 10 | CDAE | null | C[C@@H]1CSC[C@@H]1NC(=O)[C@@]12CCC[C@H]1NCC2 | true | CC1CCCC1CC(C)C12CCCC1CCC2 | O=C(NC1CCSC1)C12CCCC1NCC2 | 254.399 | 71.1114 | 1.3863 | 3 | 2 |
CCN[C@H](C[C@@H]1C[C@@H]1COC)[C@H](O)c1ccn(CC)n1 | 2,190,072,807 | CFYIPVALGSIAER-CTHBEMJXSA-N | 281.4 | 1.587 | 0 | 10 | CDAE | null | CCN[C@H](C[C@@H]1C[C@@H]1COC)[C@H](O)c1ccn(CC)n1 | true | CCCC1CC1CC(CCC)C(C)C1CCC(CC)C1 | c1cc(CCCC2CC2)n[nH]1 | 281.4 | 78.4155 | 1.5871 | 5 | 2 |
CN(C[C@@H]1C[C@@]12CCCNC2)CC12CC(CO1)C2 | 2,072,853,091 | DBJQJCIGCQDPKF-RAFNIBEQSA-N | 250.386 | 1.487 | 0 | 10 | CDAE | null | CN(C[C@@H]1C[C@@]12CCCNC2)CC12CC(CO1)C2 | true | CC(CC1CC12CCCCC2)CC12CCC(C1)C2 | C1CNCC2(C1)CC2CNCC12CC(CO1)C2 | 250.386 | 71.5477 | 1.4869 | 3 | 1 |
CC1(C)CN[C@@H](CN=c2ccnc(C(F)(F)F)[nH]2)CO1 | 2,194,697,668 | PQMJNAXJHQPDBG-QMMMGPOBSA-N | 290.289 | 1.096 | 0 | 10 | CDAE | null | CC1(C)CN[C@@H](CN=c2ccnc(C(F)(F)F)[nH]2)CO1 | true | CC1(C)CCC(CCC2CCCC(C(C)(C)C)C2)CC1 | c1cc(=NCC2COCCN2)[nH]cn1 | 290.289 | 65.8414 | 1.0962 | 4 | 2 |
CC(=O)N1CCC[C@@H]1COC(=O)C1(C2CC2)CC1 | 893,106,926 | URASYQOERFMIIV-GFCCVEGCSA-N | 251.326 | 1.731 | 0 | 10 | CDAE | null | CC(=O)N1CCC[C@@H]1COC(=O)C1(C2CC2)CC1 | true | CC(C)C1CCCC1CCC(C)C1(C2CC2)CC1 | O=C(OCC1CCCN1)C1(C2CC2)CC1 | 251.326 | 65.759 | 1.7307 | 3 | 0 |
CC(C)(O)[C@@H]1CCCN1Cc1cc(C=CC(=O)O)sn1 | 2,204,663,365 | UTBNWVCFHMUWOZ-LBPRGKRZSA-N | 296.392 | 1.976 | 0 | 10 | CDAE | null | CC(C)(O)[C@@H]1CCCN1Cc1cc(C=CC(=O)O)sn1 | true | CC(C)CCC1CCC(CC2CCCC2C(C)(C)C)C1 | c1cc(CN2CCCC2)ns1 | 296.392 | 78.5136 | 1.9762 | 5 | 2 |
N[C@@H](CC(=O)O)c1cccc(S(=O)(=O)C(F)(F)F)c1 | 1,951,368,474 | FPYCTHDWLVTZLB-QMMMGPOBSA-N | 297.254 | 1.455 | 0 | 10 | CDAE | null | N[C@@H](CC(=O)O)c1cccc(S(=O)(=O)C(F)(F)F)c1 | true | CC(C)CC(C)C1CCCC(C(C)(C)C(C)(C)C)C1 | c1ccccc1 | 297.254 | 58.864 | 1.4546 | 4 | 2 |
C[C@@H]1CN2CCC[C@@H]2CN1C[C@H](N)C[C@H]1CCCO1 | 1,926,611,351 | WLCXCENQPLBGNP-KBUPBQIOSA-N | 267.417 | 1.051 | 0 | 10 | CDAE | null | C[C@@H]1CN2CCC[C@@H]2CN1C[C@H](N)C[C@H]1CCCO1 | true | CC(CC1CCCC1)CC1CC2CCCC2CC1C | C1COC(CCCN2CCN3CCCC3C2)C1 | 267.417 | 77.1964 | 1.0513 | 4 | 1 |
CCc1cnc(C(=O)[C@H](O)[C@H]2C[C@H]3CC[C@H]2O3)s1 | 2,319,028,787 | FBYACFHGWGZEOW-APHKKCJPSA-N | 267.35 | 1.817 | 0 | 10 | CDAE | null | CCc1cnc(C(=O)[C@H](O)[C@H]2C[C@H]3CC[C@H]2O3)s1 | true | CCC1CCC(C(C)C(C)C2CC3CCC2C3)C1 | O=C(CC1CC2CCC1O2)c1nccs1 | 267.35 | 67.8313 | 1.8166 | 5 | 1 |
O=C(N1CC2(CCC2)[C@@H]2COC[C@@H]21)C1(O)CCCC1 | 334,754,720 | YQSIPMGQSRAJNZ-NEPJUHHUSA-N | 265.353 | 1.319 | 0 | 10 | CDAE | null | O=C(N1CC2(CCC2)[C@@H]2COC[C@@H]21)C1(O)CCCC1 | true | CC(C1CC2(CCC2)C2CCCC12)C1(C)CCCC1 | O=C(C1CCCC1)N1CC2(CCC2)C2COCC21 | 265.353 | 69.5118 | 1.319 | 3 | 1 |
CCN([C@@H]1COC[C@@H]1C(=O)O)[C@@H](C)C(F)(F)F | 2,020,936,292 | OWGDRZTXUSZTSN-BIIVOSGPSA-N | 255.236 | 1.359 | 0 | 10 | CDAE | null | CCN([C@@H]1COC[C@@H]1C(=O)O)[C@@H](C)C(F)(F)F | true | CCC(C1CCCC1C(C)C)C(C)C(C)(C)C | C1CCOC1 | 255.236 | 53.6298 | 1.3587 | 3 | 1 |
Cc1cc([C@H](O)[C@@]23CO[C@@H](C2)[C@@H](N)C3)sc1C | 2,247,323,477 | YBVXHCUBVLJNQL-XRRVDJEJSA-N | 253.367 | 1.905 | 0 | 10 | CDAE | null | Cc1cc([C@H](O)[C@@]23CO[C@@H](C2)[C@@H](N)C3)sc1C | true | CC1CC(C(C)C23CCC(C2)C(C)C3)CC1C | c1csc(CC23CCC(C2)OC3)c1 | 253.367 | 68.1352 | 1.90464 | 4 | 2 |
CCC[C@](C)(O)C(=O)Nc1ccc(C(=O)N(C)C)nc1 | 927,001,414 | OCGWFSXGKRZFML-AWEZNQCLSA-N | 279.34 | 1.273 | 0 | 10 | CDAE | null | CCC[C@](C)(O)C(=O)Nc1ccc(C(=O)N(C)C)nc1 | true | CCCC(C)(C)C(C)CC1CCC(C(C)C(C)C)CC1 | c1ccncc1 | 279.34 | 76.416 | 1.273 | 4 | 2 |
C[C@@H](CO)[C@@H]1CCN(C(=O)OC(C)(C)C)CCC1=O | 1,935,482,921 | VBUFFMTUPGITFF-QWRGUYRKSA-N | 271.357 | 1.831 | 0 | 10 | CDAE | null | C[C@@H](CO)[C@@H]1CCN(C(=O)OC(C)(C)C)CCC1=O | true | CCC(C)C1CCC(C(C)CC(C)(C)C)CCC1C | O=C1CCCNCC1 | 271.357 | 71.7878 | 1.831 | 4 | 1 |
O=C(O)[C@H](CN[C@@H]1CCC[C@H]2OCC[C@@H]12)C(F)(F)F | 2,104,158,362 | JEXZVDYHVUJKML-AXTSPUMRSA-N | 281.274 | 1.797 | 0 | 10 | CDAE | null | O=C(O)[C@H](CN[C@@H]1CCC[C@H]2OCC[C@@H]12)C(F)(F)F | true | CC(C)C(CCC1CCCC2CCCC21)C(C)(C)C | C1CCC2OCCC2C1 | 281.274 | 60.6695 | 1.7967 | 3 | 2 |
COC(=O)C[C@H](C)N[C@H]1C[C@H](Cn2cccn2)C1 | 2,065,180,152 | IYPSCXFNRLSWJA-SRVKXCTJSA-N | 251.33 | 1.203 | 0 | 10 | CDAE | null | COC(=O)C[C@H](C)N[C@H]1C[C@H](Cn2cccn2)C1 | true | CCC(C)CC(C)CC1CC(CC2CCCC2)C1 | c1cnn(CC2CCC2)c1 | 251.33 | 67.9697 | 1.2029 | 5 | 1 |
NC(=O)c1ccc(Cl)cc1N1CC2(CC(O)C2)C1 | 1,917,236,443 | MJKKSDLTDLOGOJ-UHFFFAOYSA-N | 266.728 | 1.4 | 0 | 10 | CDAE | null | NC(=O)c1ccc(Cl)cc1N1CC2(CC(O)C2)C1 | true | CC1CCC(C(C)C)C(C2CC3(CC(C)C3)C2)C1 | c1ccc(N2CC3(CCC3)C2)cc1 | 266.728 | 69.8567 | 1.4 | 3 | 2 |
NC[C@@H]1CO[C@@H]2CN(C[C@H]3CC[C@@H]4[C@H](C3)C4(F)F)C[C@@H]21 | 2,355,689,061 | BBOYMHSUFQCRHG-BPKMXRTBSA-N | 286.366 | 1.573 | 0 | 10 | CDAE | null | NC[C@@H]1CO[C@@H]2CN(C[C@H]3CC[C@@H]4[C@H](C3)C4(F)F)C[C@H]12 | false | CCC1CCC2CC(CC3CCC4C(C3)C4(C)C)CC12 | C1CC2CN(CC3CCC4CC4C3)CC2O1 | 286.366 | 71.4824 | 1.5733 | 3 | 1 |
CCN[C@@H](c1nc(C)n(C)n1)[C@@H](O)C1CC(C)C1 | 2,043,250,206 | NLBSLZCADOEKDN-PPUYLDTBSA-N | 252.362 | 1.181 | 0 | 10 | CDAE | null | CCN[C@@H](c1nc(C)n(C)n1)[C@@H](O)C1CC(C)C1 | true | CCCC(C1CC(C)C(C)C1)C(C)C1CC(C)C1 | c1nc(CCC2CCC2)n[nH]1 | 252.362 | 70.0525 | 1.18112 | 5 | 2 |
C[C@H]1OCCN(S(=O)(=O)CC(C)(C)C(F)F)[C@@H]1C | 2,063,763,749 | RQGYNHDBSIOTHW-RKDXNWHRSA-N | 285.356 | 1.717 | 0 | 10 | CDAE | null | C[C@@H]1[C@@H](C)OCCN1S(=O)(=O)CC(C)(C)C(F)F | false | CC1CCCC(C(C)(C)CC(C)(C)C(C)C)C1C | C1COCCN1 | 285.356 | 65.1538 | 1.7167 | 3 | 0 |
CCN1CC[C@@H]([C@H](N)c2ccc(COC)cc2)S1(=O)=O | 2,154,715,875 | IQFMHWRCDDVSFC-UONOGXRCSA-N | 298.408 | 1.257 | 0 | 10 | CDAE | null | CCN1CC[C@@H]([C@H](N)c2ccc(COC)cc2)S1(=O)=O | true | CCCC1CCC(C(C)C2CCC(CC)C2(C)C)CC1 | O=S1(=O)NCCC1Cc1ccccc1 | 298.408 | 78.6552 | 1.2568 | 4 | 1 |
CCOc1nc(NC(=O)c2ccc(-n3cnnc3)cc2)n[nH]1 | 1,587,740,642 | DUAYMCRLZUPUCR-UHFFFAOYSA-N | 299.294 | 1.036 | 0 | 10 | CDAE | null | CCOc1nc(NC(=O)c2ccc(-n3cnnc3)cc2)n[nH]1 | true | CCCC1CCC(CC(C)C2CCC(C3CCCC3)CC2)C1 | O=C(Nc1nc[nH]n1)c1ccc(-n2cnnc2)cc1 | 299.294 | 76.8639 | 1.0364 | 7 | 2 |
CC(C)[C@@H](N)CCNc1ccc2c(c1)S(=O)(=O)CC2 | 2,137,522,110 | NVFAWWQRBLUNTL-ZDUSSCGKSA-N | 282.409 | 1.802 | 0 | 10 | CDAE | null | CC(C)[C@@H](N)CCNc1ccc2c(c1)S(=O)(=O)CC2 | true | CC(C)C(C)CCCC1CCC2CCC(C)(C)C2C1 | O=S1(=O)CCc2ccccc21 | 282.409 | 78.1189 | 1.8017 | 4 | 2 |
CCN(CC)c1cc([C@@H](O)[C@]2(C)CCN2)ncn1 | 2,040,380,859 | COPGLYONZHXELB-OLZOCXBDSA-N | 250.346 | 1.108 | 0 | 10 | CDAE | null | CCN(CC)c1cc([C@@H](O)[C@]2(C)CCN2)ncn1 | true | CCC(CC)C1CCCC(C(C)C2(C)CCC2)C1 | c1cc(CC2CCN2)ncn1 | 250.346 | 71.5775 | 1.1082 | 5 | 2 |
C[C@H]1C(=O)NC(=O)CN1C(=O)[C@H]1CCCCC(F)(F)C1 | 2,168,907,122 | FZXBAARHEBVJTH-IUCAKERBSA-N | 288.294 | 1.076 | 0 | 10 | CDAE | null | C[C@H]1C(=O)NC(=O)CN1C(=O)[C@H]1CCCCC(F)(F)C1 | true | CC1CC(C)C(C)C(C(C)C2CCCCC(C)(C)C2)C1 | O=C1CN(C(=O)C2CCCCCC2)CC(=O)N1 | 288.294 | 65.8467 | 1.0755 | 3 | 1 |
CO[C@]1(CN(C)C[C@@H](N)[C@@H]2CC23CCC3)CCOC1 | 2,268,417,903 | ASYSKTSJUCHEGJ-GUTXKFCHSA-N | 268.401 | 1.241 | 0 | 10 | CDAE | null | CO[C@]1(CN(C)C[C@@H](N)[C@@H]2CC23CCC3)CCOC1 | true | CCC1(CC(C)CC(C)C2CC23CCC3)CCCC1 | C1CC2(C1)CC2CCNCC1CCOC1 | 268.401 | 75.0394 | 1.2412 | 4 | 1 |
CC(C)[C@H](N)[C@](C)(O)C(=O)C[C@H]1C[C@@H]1C1CCOCC1 | 2,200,500,300 | BPQINNKBJZGMHQ-LUYZLQTOSA-N | 283.412 | 1.743 | 0 | 10 | CDAE | null | CC(C)[C@H](N)[C@](C)(O)C(=O)C[C@H]1C[C@@H]1C1CCOCC1 | true | CC(C)C(C)C(C)(C)C(C)CC1CC1C1CCCCC1 | C1CC(C2CC2)CCO1 | 283.412 | 78.2012 | 1.7426 | 4 | 2 |
C[C@@H]1CN(C(=O)[C@H]2C[C@H]3COC[C@H](C3)C2)CCC1=O | 2,141,878,237 | HAGFOJMVXGSDOV-FVCCEPFGSA-N | 265.353 | 1.487 | 0 | 10 | CDAE | null | C[C@@H]1CN(C(=O)[C@@H]2C[C@@H]3COC[C@@H](C3)C2)CCC1=O | false | CC1CCC(C(C)C2CC3CCCC(C3)C2)CC1C | O=C1CCN(C(=O)C2CC3COCC(C3)C2)CC1 | 265.353 | 70.508 | 1.4866 | 3 | 0 |
COc1ncc(F)cc1[C@@H](N)c1csnc1OC | 2,263,555,345 | GZBZEMAJXMKNAJ-SECBINFHSA-N | 269.301 | 1.743 | 0 | 10 | CDAE | null | COc1ncc(F)cc1[C@@H](N)c1csnc1OC | true | CCC1CCCC1C(C)C1CC(C)CCC1CC | c1cncc(Cc2cnsc2)c1 | 269.301 | 65.4434 | 1.7425 | 6 | 1 |
C[C@@H]1C[C@@H]1[C@](O)(CN)CN(C)[C@H](C)C1(C)CCC1 | 2,327,964,465 | NQACVUZMYHEMOT-CXTNEJHOSA-N | 254.418 | 1.843 | 0 | 10 | CDAE | null | C[C@@H]1C[C@@H]1[C@](O)(CN)CN(C)[C@H](C)C1(C)CCC1 | true | CCC(C)(CC(C)C(C)C1(C)CCC1)C1CC1C | C1CC(CNCCC2CC2)C1 | 254.418 | 75.3252 | 1.8427 | 3 | 2 |
CN(C(=O)[C@]12CCCO[C@@H]1CNC2)[C@@H]1CC[C@@H]2C[C@@H]21 | 2,228,714,316 | QOPMJMIJIBSGEK-OKWIKPQFSA-N | 264.369 | 1.012 | 0 | 10 | CDAE | null | CN(C(=O)[C@]12CCCO[C@@H]1CNC2)[C@@H]1CC[C@@H]2C[C@@H]21 | true | CC(C1CCC2CC21)C(C)C12CCCCC1CCC2 | O=C(NC1CCC2CC21)C12CCCOC1CNC2 | 264.369 | 71.6657 | 1.0119 | 3 | 1 |
C[C@H](CNC(=O)C(C)(C)[C@H]1CCCCN1)[S@@](C)=O | 2,316,193,606 | BWDFZEBLQNSEQL-PJYBLOJUSA-N | 274.43 | 1.038 | 0 | 10 | CDAE | null | C[C@H](CNC(=O)C(C)(C)[C@H]1CCCCN1)[S@@](C)=O | true | CC(C)C(C)CCC(C)C(C)(C)C1CCCCC1 | C1CCNCC1 | 274.43 | 75.9608 | 1.0379 | 3 | 2 |
CSC[C@@H](C)N(C)C[C@H]1CCCN1C1CNC1 | 2,250,150,205 | FKANHIIHBYOSKE-VXGBXAGGSA-N | 257.447 | 1.106 | 0 | 10 | CDAE | null | CSC[C@@H](C)N(C)C[C@H]1CCCN1C1CNC1 | true | CCCC(C)C(C)CC1CCCC1C1CCC1 | C1CCN(C2CNC2)C1 | 257.447 | 76.8597 | 1.1059 | 4 | 1 |
OCc1cc(=NCc2cnc(C(F)(F)F)s2)[nH]cn1 | 1,886,957,764 | JEGAXARDFHHRFG-UHFFFAOYSA-N | 290.27 | 1.478 | 0 | 10 | CDAE | null | OCc1cc(=NCc2cnc(C(F)(F)F)s2)[nH]cn1 | true | CCC1CCCC(CCC2CCC(C(C)(C)C)C2)C1 | c1cc(=NCc2cncs2)[nH]cn1 | 290.27 | 60.8935 | 1.4782 | 5 | 2 |
CCN(CC)[C@@H]1CCN(C[C@H]2CNCC2(F)F)C1 | 700,504,267 | OMNDCGLTHYOIFC-VXGBXAGGSA-N | 261.36 | 1.257 | 0 | 10 | CDAE | null | CCN(CC)[C@@H]1CCN(C[C@H]2CNCC2(F)F)C1 | true | CCC(CC)C1CCC(CC2CCCC2(C)C)C1 | C1CCN(CC2CCNC2)C1 | 261.36 | 69.0727 | 1.2572 | 3 | 1 |
CC1(C)[C@@H](CN)C[C@H]1NCCN=S1(=O)CCCC1 | 2,053,043,447 | OOMPLIWCMUJOLO-VXGBXAGGSA-N | 273.446 | 1.211 | 0 | 10 | CDAE | null | CC1(C)[C@@H](CN)C[C@H]1NCCN=S1(=O)CCCC1 | true | CCC1CC(CCCCC2(C)CCCC2)C1(C)C | O=S1(=NCCNC2CCC2)CCCC1 | 273.446 | 77.1385 | 1.2112 | 4 | 2 |
CCN(C[C@@H]1CCOC1)[C@@H]1[C@H](N)C[C@@H]2[C@H]3CC[C@@H](O3)[C@H]21 | 2,174,466,931 | GDRAJHZIQAADHW-ZDSWLMBUSA-N | 280.412 | 1.238 | 0 | 10 | CDAE | null | CCN(C[C@@H]1CCOC1)[C@H]1[C@H]2[C@H](C[C@H]1N)[C@H]1CC[C@H]2O1 | false | CCC(CC1CCCC1)C1C(C)CC2C3CCC(C3)C21 | C1CC(CNC2CCC3C4CCC(O4)C23)CO1 | 280.412 | 77.4284 | 1.238 | 4 | 1 |
Nc1cccc(Cl)c1CN1C[C@@H]2C[C@H]1[C@H](O)[C@H](O)C2 | 2,330,395,509 | VXAXKMRDNRKRDZ-XAGKMFGPSA-N | 282.771 | 1.238 | 0 | 10 | CDAE | null | Nc1cccc(Cl)c1CN1C[C@H]2C[C@@H](O)[C@@H](O)[C@@H]1C2 | false | CC1CC2CC(CC3C(C)CCCC3C)C(C2)C1C | c1ccc(CN2CC3CCCC2C3)cc1 | 282.771 | 74.8 | 1.2382 | 4 | 3 |
COC[C@]1(C(=O)O)CCCCN1C(=O)NCC[C@H](C)F | 702,591,809 | UBWBLFHWCCUFTE-GWCFXTLKSA-N | 290.335 | 1.4 | 0 | 10 | CDAE | null | COC[C@]1(C(=O)O)CCCCN1C(=O)NCC[C@H](C)F | true | CCCC1(C(C)C)CCCCC1C(C)CCCC(C)C | C1CCNCC1 | 290.335 | 71.3855 | 1.3998 | 3 | 2 |
CCCO[C@@H]1CCCN([C@@H]2COCC(C)(C)[C@@H]2N)C1 | 2,092,776,465 | QNHROTHUZJZUMO-MGPQQGTHSA-N | 270.417 | 1.63 | 0 | 10 | CDAE | null | CCCO[C@@H]1CCCN([C@@H]2COCC(C)(C)[C@@H]2N)C1 | true | CCCCC1CCCC(C2CCCC(C)(C)C2C)C1 | C1CCN(C2CCCOC2)CC1 | 270.417 | 77.2014 | 1.6297 | 4 | 1 |
C[C@@]12CN(c3nccnc3C(F)F)C[C@@]1(CO)C2 | 2,046,803,656 | UUYDBAVUNCAJME-VXGBXAGGSA-N | 255.268 | 1.623 | 0 | 10 | CDAE | null | C[C@@]12CN(c3nccnc3C(F)F)C[C@@]1(CO)C2 | true | CCC12CC(C3CCCCC3C(C)C)CC1(C)C2 | c1cnc(N2CC3CC3C2)cn1 | 255.268 | 61.4448 | 1.6229 | 4 | 1 |
C[C@@]1(CN2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)CCCN1 | 2,156,408,251 | RTDQYUCEVRHIOL-WKIHFJMMSA-N | 274.364 | 1.326 | 0 | 10 | CDAE | null | C[C@@]1(CN2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3CC2)CCCN1 | false | CC1C(CC2(C)CCCC2)C(C)C2C3CCC(CC3)C12 | O=C1C2C3C=CC(CC3)C2C(=O)N1CC1CCCN1 | 274.364 | 74.6957 | 1.3257 | 3 | 1 |
O=C(N[C@H]1C[C@H]2CSC[C@H](C2)C1)[C@]12C[C@H]1CCCN2 | 2,228,491,744 | NGDJUIUJPMNWBD-OKWIKPQFSA-N | 280.437 | 1.776 | 0 | 10 | CDAE | null | O=C(N[C@@H]1C[C@@H]2CSC[C@@H](C2)C1)[C@]12C[C@H]1CCCN2 | false | CC(CC1CC2CCCC(C2)C1)C12CCCCC1C2 | O=C(NC1CC2CSCC(C2)C1)C12CC1CCCN2 | 280.437 | 78.1614 | 1.7764 | 3 | 2 |
CC(C)[C@@H]1CCCC[C@@H]1N1C[C@H](N)[C@H]2COC[C@H]21 | 2,040,554,681 | OBOAMRLZDRTRBE-AIEDFZFUSA-N | 252.402 | 1.859 | 0 | 10 | CDAE | null | CC(C)[C@@H]1CCCC[C@@H]1N1C[C@H](N)[C@H]2COC[C@H]21 | true | CC(C)C1CCCCC1C1CC(C)C2CCCC21 | C1CCC(N2CCC3COCC32)CC1 | 252.402 | 73.3624 | 1.8591 | 3 | 1 |
CCc1cc(CN=[S@]2(=O)CC[C@H](CN)C2(C)C)on1 | 2,129,785,083 | SAHVAWKPVVWXSN-DGIBIBHMSA-N | 285.413 | 1.962 | 0 | 10 | CDAE | null | CCc1cc(CN=[S@]2(=O)CC[C@H](CN)C2(C)C)on1 | true | CCC1CCC(CCC2(C)CCC(CC)C2(C)C)C1 | O=S1(=NCc2ccno2)CCCC1 | 285.413 | 76.2628 | 1.9622 | 5 | 1 |
CC(C)[C@](C)(N)C(=O)N[C@@H]1C[C@H]2[C@H]3CC[C@@H](O3)[C@@H]12 | 2,083,661,574 | CTYNRQJSCZEABF-DZXXBYIOSA-N | 252.358 | 1.042 | 0 | 10 | CDAE | null | CC(C)[C@](C)(N)C(=O)N[C@@H]1C[C@@H]2[C@H]1[C@H]1CC[C@H]2O1 | false | CC(C)C(C)(C)C(C)CC1CC2C3CCC(C3)C12 | C1CC2OC1C1CCC21 | 252.358 | 68.8531 | 1.0419 | 3 | 2 |
CC(C)(C)OC(=O)[C@@H]1CCN[C@H]1Cc1ccccn1 | 1,952,946,391 | TWLSNYVJONZGMK-OLZOCXBDSA-N | 262.353 | 1.944 | 0 | 10 | CDAE | null | CC(C)(C)OC(=O)[C@@H]1CCN[C@H]1Cc1ccccn1 | true | CC(CC(C)(C)C)C1CCCC1CC1CCCCC1 | c1ccc(CC2CCCN2)nc1 | 262.353 | 73.6837 | 1.9439 | 4 | 1 |
CC(C)CN1C[C@@H]2CN(C[C@H](O)C(C)C)CCN2C1=O | 433,210,177 | UMHRKIPWULKDTP-KBPBESRZSA-N | 283.416 | 1.081 | 0 | 10 | CDAE | null | CC(C)CN1C[C@@H]2CN(C[C@H](O)C(C)C)CCN2C1=O | true | CC(C)CC1CC2CC(CC(C)C(C)C)CCC2C1C | O=C1NCC2CNCCN12 | 283.416 | 79.5858 | 1.0811 | 3 | 1 |
CSC[C@@H]1NC(=O)N([C@@H]2CCO[C@@H](C3CC3)C2)C1=O | 924,742,659 | LYSFVHXOFHLZCQ-OUAUKWLOSA-N | 284.381 | 1.227 | 0 | 10 | CDAE | null | CSC[C@@H]1NC(=O)N([C@@H]2CCO[C@@H](C3CC3)C2)C1=O | true | CCCC1CC(C)C(C2CCCC(C3CC3)C2)C1C | O=C1CNC(=O)N1C1CCOC(C2CC2)C1 | 284.381 | 73.0337 | 1.2274 | 4 | 1 |
CCOC(=O)[C@@](C)(CC)[C@H](O)c1cnn(C)c1CC | 2,115,750,951 | FUBDLZKHLYWMKU-OCCSQVGLSA-N | 268.357 | 1.995 | 0 | 10 | CDAE | null | CCOC(=O)[C@@](C)(CC)[C@H](O)c1cnn(C)c1CC | true | CCCC(C)C(C)(CC)C(C)C1CCC(C)C1CC | c1cn[nH]c1 | 268.357 | 72.5768 | 1.9953 | 5 | 1 |
CO[C@@H]1CNC[C@@H]([C@@H](O)C[C@H]2C[C@@H]3CC[C@@H]3C2)C1 | 2,075,569,679 | STYWZODGRWTBSW-LOVFCKMRSA-N | 253.386 | 1.798 | 0 | 10 | CDAE | null | CO[C@@H]1CNC[C@@H]([C@@H](O)C[C@@H]2C[C@H]3CC[C@H]3C2)C1 | false | CCC1CCCC(C(C)CC2CC3CCC3C2)C1 | C1CNCC(CCC2CC3CCC3C2)C1 | 253.386 | 71.3355 | 1.7981 | 3 | 2 |
C[C@@H]1CC[C@H](C(=O)O)C[C@@H]1NC[C@]12COC[C@@H]1C2(F)F | 2,204,308,747 | BTBJPZONZQSJCV-XPCJQDJLSA-N | 289.322 | 1.747 | 0 | 10 | CDAE | null | C[C@@H]1CC[C@H](C(=O)O)C[C@@H]1NC[C@]12COC[C@@H]1C2(F)F | true | CC(C)C1CCC(C)C(CCC23CCCC2C3(C)C)C1 | C1CCC(NCC23COCC2C3)CC1 | 289.322 | 67.6205 | 1.7471 | 3 | 2 |
Cc1nn(C)c(Cl)c1C=C1CCN(CCN)CC1 | 1,918,415,828 | NKQMKQCLNHVOGC-UHFFFAOYSA-N | 268.792 | 1.82 | 0 | 10 | CDAE | null | Cc1nn(C)c(Cl)c1C=C1CCN(CCN)CC1 | true | CCCC1CCC(CC2C(C)CC(C)C2C)CC1 | C(=C1CCNCC1)c1cn[nH]c1 | 268.792 | 75.6604 | 1.81982 | 4 | 1 |
Cc1nc(NN)cc(N(C)C[C@H]2C[C@](C)(F)C2)n1 | 2,077,809,333 | DAJRTLZBKAZFDX-OTCDBFHCSA-N | 253.325 | 1.645 | 0 | 10 | CDAE | null | Cc1nc(NN)cc(N(C)C[C@H]2C[C@](C)(F)C2)n1 | true | CCC1CC(C)CC(C(C)CC2CC(C)(C)C2)C1 | c1cc(NCC2CCC2)ncn1 | 253.325 | 70.0861 | 1.64502 | 5 | 2 |
CO[C@]12CC[C@@H]1CN(C(=O)c1cc(C(=O)O)oc1C)C2 | 2,238,699,403 | RLNAQDPCCKSZBH-OTYXRUKQSA-N | 279.292 | 1.537 | 0 | 10 | CDAE | null | CO[C@]12CC[C@@H]1CN(C(=O)c1cc(C(=O)O)oc1C)C2 | true | CCC12CCC1CC(C(C)C1CC(C(C)C)CC1C)C2 | O=C(c1ccoc1)N1CC2CCC2C1 | 279.292 | 68.7718 | 1.53722 | 4 | 1 |
CC(C)(C[C@H](N)[C@]12COC[C@H]1C2(F)F)CS(C)(=O)=O | 2,105,607,347 | LQZKUHQLQUMIIR-YWVKMMECSA-N | 297.367 | 1.056 | 0 | 10 | CDAE | null | CC(C)(C[C@H](N)[C@]12COC[C@H]1C2(F)F)CS(C)(=O)=O | true | CC(CC(C)(C)CC(C)(C)C)C12CCCC1C2(C)C | C1OCC2CC12 | 297.367 | 67.7732 | 1.0563 | 4 | 1 |
CO[C@@H]1CC[C@@H](N2CCC[C@]3(CCN(C)C3=O)C2)C1 | 2,339,616,862 | QWUPPYNUWADQRR-NFAWXSAZSA-N | 266.385 | 1.498 | 0 | 10 | CDAE | null | CO[C@@H]1CC[C@@H](N2CCC[C@]3(CCN(C)C3=O)C2)C1 | true | CCC1CCC(C2CCCC3(CCC(C)C3C)C2)C1 | O=C1NCCC12CCCN(C1CCCC1)C2 | 266.385 | 73.93 | 1.4982 | 3 | 0 |
CCCN[C@H](C)c1ccc(CNC(=O)CC(N)=O)cc1 | 1,570,029,653 | FTDNKMLQTWCJJI-LLVKDONJSA-N | 277.368 | 1.239 | 0 | 10 | CDAE | null | CCCN[C@H](C)c1ccc(CNC(=O)CC(N)=O)cc1 | true | CCCCC(C)C1CCC(CCC(C)CC(C)C)CC1 | c1ccccc1 | 277.368 | 78.8088 | 1.2388 | 3 | 3 |
CS[C@H](CO)[C@@H](C)NC(=O)C12CC(C)(C1)O[C@H]2C | 2,039,008,904 | LUDTZJMJWWMQNF-PZTMWDLRSA-N | 273.398 | 1.173 | 0 | 10 | CDAE | null | CS[C@H](CO)[C@@H](C)NC(=O)C12CC(C)(C1)O[C@H]2C | true | CCC(CC)C(C)CC(C)C12CC(C)(CC1C)C2 | C1OC2CC1C2 | 273.398 | 72.6125 | 1.1726 | 4 | 2 |
O=C(O)c1coc(CNC[C@@]23CC[C@@H](CO2)C3)c1 | 2,073,025,485 | QEJXOMGBEGLEFE-RNCFNFMXSA-N | 251.282 | 1.637 | 0 | 10 | CDAE | null | O=C(O)c1coc(CNC[C@@]23CC[C@@H](CO2)C3)c1 | true | CC(C)C1CCC(CCCC23CCC(CC2)C3)C1 | c1coc(CNCC23CCC(CO2)C3)c1 | 251.282 | 63.398 | 1.6365 | 4 | 2 |
COC[C@@H]1CC[C@H](CN2CN[C@H]([C@@H](C)F)C2=O)C1 | 2,069,730,760 | OUCZHFQCGHFVCK-WRWGMCAJSA-N | 258.337 | 1.165 | 0 | 10 | CDAE | null | COC[C@@H]1CC[C@H](CN2CN[C@H]([C@@H](C)F)C2=O)C1 | true | CCCC1CCC(CC2CCC(C(C)C)C2C)C1 | O=C1CNCN1CC1CCCC1 | 258.337 | 66.7807 | 1.165 | 3 | 1 |
CC(F)(F)[C@H]1CCCN1C(=O)[C@H](N)Cc1cccnc1 | 2,208,767,475 | FJAIIXNYIJUQDG-VXGBXAGGSA-N | 283.322 | 1.598 | 0 | 10 | CDAE | null | CC(F)(F)[C@H]1CCCN1C(=O)[C@H](N)Cc1cccnc1 | true | CC(CC1CCCCC1)C(C)C1CCCC1C(C)(C)C | O=C(CCc1cccnc1)N1CCCC1 | 283.322 | 71.2724 | 1.5976 | 3 | 1 |
CCCN1C[C@@H]2C[C@H]1CN2CC(C)(C)[C@@H](N)CC | 2,068,112,682 | DUTKTKDOYAVIAZ-IHRRRGAJSA-N | 253.434 | 1.918 | 0 | 10 | CDAE | null | CCCN1C[C@@H]2C[C@H]1CN2CC(C)(C)[C@@H](N)CC | true | CCCC1CC2CC1CC2CC(C)(C)C(C)CC | C1NC2CNC1C2 | 253.434 | 77.6774 | 1.9184 | 3 | 1 |
O[C@@H]1CCC(F)(F)C[C@H]1OCC1CCOCC1 | 1,998,812,335 | ZNPKCDVAOWXALY-GHMZBOCLSA-N | 250.285 | 1.978 | 0 | 10 | CDAE | null | O[C@@H]1CCC(F)(F)C[C@H]1OCC1CCOCC1 | true | CC1CCC(C)(C)CC1CCC1CCCCC1 | C1CCC(OCC2CCOCC2)CC1 | 250.285 | 58.0878 | 1.9783 | 3 | 1 |
CC(C)(CO)[C@H]1CCCN1C(=O)[C@@H]1C[C@H]2CC[C@H]1N2 | 2,099,641,696 | YIGVSCDAEJSLFS-FDYHWXHSSA-N | 266.385 | 1.136 | 0 | 10 | CDAE | null | CC(C)(CO)[C@H]1CCCN1C(=O)[C@@H]1C[C@H]2CC[C@H]1N2 | true | CCC(C)(C)C1CCCC1C(C)C1CC2CCC1C2 | O=C(C1CC2CCC1N2)N1CCCC1 | 266.385 | 73.6545 | 1.1364 | 3 | 2 |
NCC(=O)C[C@H]1CSCCN1Cc1ccccc1 | 76,699,194 | PLRKRBBPWVKIBN-ZDUSSCGKSA-N | 264.394 | 1.522 | 0 | 10 | CDAE | null | NCC(=O)C[C@H]1CSCCN1Cc1ccccc1 | true | CCC(C)CC1CCCCC1CC1CCCCC1 | c1ccc(CN2CCSCC2)cc1 | 264.394 | 76.6434 | 1.5219 | 4 | 1 |
CCC[C@H](C)C[C@@H](NC)[C@@H](O)c1cccn(C)c1=O | 2,121,266,866 | AJTOGUPYBVXORS-YUTCNCBUSA-N | 266.385 | 1.833 | 0 | 10 | CDAE | null | CCC[C@H](C)C[C@@H](NC)[C@@H](O)c1cccn(C)c1=O | true | CCCC(C)CC(CC)C(C)C1CCCC(C)C1C | O=c1cccc[nH]1 | 266.385 | 78.1795 | 1.833 | 4 | 2 |
COCc1ncc([C@H](N)C2(O)CCC(C)CC2)n1C | 2,338,074,602 | URIBKNKHQAOYPF-AWAWDMARSA-N | 267.373 | 1.508 | 0 | 10 | CDAE | null | COCc1ncc([C@H](N)C2(O)CCC(C)CC2)n1C | true | CCCC1CCC(C(C)C2(C)CCC(C)CC2)C1C | c1ncc(CC2CCCCC2)[nH]1 | 267.373 | 73.4312 | 1.5075 | 5 | 2 |
CC(F)(F)C[C@H](N)COC(=O)N1C[C@@H]2CC[C@H](C1)O2 | 2,113,255,876 | VUVOVMCQUUNHRF-LPEHRKFASA-N | 278.299 | 1.359 | 0 | 10 | CDAE | null | CC(F)(F)C[C@H](N)COC(=O)N1C[C@H]2CC[C@@H](C1)O2 | false | CC(CCC(C)C1CC2CCC(C2)C1)CC(C)(C)C | C1CC2CNCC1O2 | 278.299 | 64.0294 | 1.3588 | 4 | 1 |
N[C@@H]1CCCC[C@H]1CCC(=O)N1C[C@H](F)C[C@H]1C(=O)O | 2,151,957,175 | RIGRVUYTAWONNY-QCNOEVLYSA-N | 286.347 | 1.308 | 0 | 10 | CDAE | null | N[C@@H]1CCCC[C@H]1CCC(=O)N1C[C@H](F)C[C@H]1C(=O)O | true | CC1CC(C(C)C)C(C(C)CCC2CCCCC2C)C1 | O=C(CCC1CCCCC1)N1CCCC1 | 286.347 | 71.8172 | 1.3077 | 3 | 2 |
CCOC(=O)[C@@]1(CCCCCCCCO)CNCCO1 | 2,233,217,763 | JHFVLZQRDRRMGA-OAHLLOKOSA-N | 287.4 | 1.631 | 0 | 10 | CDAE | null | CCOC(=O)[C@@]1(CCCCCCCCO)CNCCO1 | true | CCCCCCCCCC1(C(C)CCC)CCCCC1 | C1COCCN1 | 287.4 | 77.5905 | 1.6311 | 5 | 2 |
CS(=O)(=O)C1CC(O)(C(=O)C[C@@H]2Cc3ccccc32)C1 | 2,196,569,771 | FVYLYVNFHCCQRM-BZUNDVKYSA-N | 294.372 | 1.224 | 0 | 10 | CDAE | null | CS(=O)(=O)C1CC(O)(C(=O)C[C@@H]2Cc3ccccc32)C1 | true | CC(CC1CC2CCCCC21)C1(C)CC(C(C)(C)C)C1 | O=C(CC1Cc2ccccc21)C1CCC1 | 294.372 | 75.3266 | 1.2236 | 4 | 1 |
Cc1nc(C(=O)N[C@@H](CCCC(C)C)C(=O)O)co1 | 910,574,569 | GJFSDRODCPPAHX-JTQLQIEISA-N | 268.313 | 1.992 | 0 | 10 | CDAE | null | Cc1nc(C(=O)N[C@@H](CCCC(C)C)C(=O)O)co1 | true | CC(C)CCCC(CC(C)C1CCC(C)C1)C(C)C | c1cocn1 | 268.313 | 68.819 | 1.99232 | 4 | 2 |
Cc1ccc(Cl)cc1N1CC(=O)N[C@H](C2CC2)C1=O | 86,348,625 | CUBMKCWLVKMWSP-CYBMUJFWSA-N | 278.739 | 1.89 | 0 | 10 | CDAE | null | Cc1ccc(Cl)cc1N1CC(=O)N[C@H](C2CC2)C1=O | true | CC1CCC(C)C(C2CC(C)CC(C3CC3)C2C)C1 | O=C1CN(c2ccccc2)C(=O)C(C2CC2)N1 | 278.739 | 73.1967 | 1.88982 | 2 | 1 |
CCC(CC)N1CCN(C(=O)[C@H](N)[C@@H](C)F)CC1 | 2,069,773,130 | VSRWBRYJLHNYQS-ZYHUDNBSSA-N | 259.369 | 1.005 | 0 | 10 | CDAE | null | CCC(CC)N1CCN(C(=O)[C@H](N)[C@@H](C)F)CC1 | true | CCC(CC)C1CCC(C(C)C(C)C(C)C)CC1 | C1CNCCN1 | 259.369 | 71.0684 | 1.0045 | 3 | 1 |
CCCn1nnnc1C[C@]1(N)CCCCC[C@@H]1C | 698,119,265 | UGGWWSKMGSQVQY-WCQYABFASA-N | 251.378 | 1.923 | 0 | 10 | CDAE | null | CCCn1nnnc1C[C@]1(N)CCCCC[C@@H]1C | true | CCCC1CCCC1CC1(C)CCCCCC1C | C1CCCC(Cc2nnn[nH]2)CC1 | 251.378 | 70.9794 | 1.9233 | 5 | 1 |
C[C@H](C[C@](C)(CN)N(C)C[C@@H]1COCCO1)C(F)F | 2,121,455,860 | VRRLPNCDZDALMN-NQBHXWOUSA-N | 280.359 | 1.342 | 0 | 10 | CDAE | null | C[C@H](C[C@](C)(CN)N(C)C[C@@H]1COCCO1)C(F)F | true | CCC(C)(CC(C)C(C)C)C(C)CC1CCCCC1 | C1COCCO1 | 280.359 | 70.4334 | 1.3423 | 4 | 1 |
C[C@@H]1CN(S(=O)(=O)c2ccc(CNC3CC3)cc2)[C@@H]1C | 706,907,624 | LZDCOGPBSADBBA-VXGBXAGGSA-N | 294.42 | 1.968 | 0 | 10 | CDAE | null | C[C@@H]1CN(S(=O)(=O)c2ccc(CNC3CC3)cc2)[C@@H]1C | true | CC1CC(C(C)(C)C2CCC(CCC3CC3)CC2)C1C | O=S(=O)(c1ccc(CNC2CC2)cc1)N1CCC1 | 294.42 | 78.8215 | 1.9675 | 3 | 1 |
CC1(C)CO[C@@H](CNC[C@H]2CCN2C2CC2)CO1 | 2,056,580,939 | PXGVMXMNMKRLNY-OLZOCXBDSA-N | 254.374 | 1.007 | 0 | 10 | CDAE | null | CC1(C)CO[C@@H](CNC[C@H]2CCN2C2CC2)CO1 | true | CC1(C)CCC(CCCC2CCC2C2CC2)CC1 | C1COC(CNCC2CCN2C2CC2)CO1 | 254.374 | 70.7737 | 1.0067 | 4 | 1 |
C[C@H]1[C@](N)(Cc2ccn(C3CCCC3)n2)CCS1(=O)=O | 704,884,452 | ZBWDEIKSTVPKQW-SMDDNHRTSA-N | 297.424 | 1.445 | 0 | 10 | CDAE | null | C[C@H]1[C@](N)(Cc2ccn(C3CCCC3)n2)CCS1(=O)=O | true | CC1C(C)(C)CCC1(C)CC1CCC(C2CCCC2)C1 | O=S1(=O)CCC(Cc2ccn(C3CCCC3)n2)C1 | 297.424 | 78.2202 | 1.4452 | 5 | 1 |
CSC[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H]1[C@@H]1C[C@@H]1N | 2,005,957,433 | MUBAZLFVJREVCU-MJDLHHQISA-N | 254.399 | 1.324 | 0 | 10 | CDAE | null | CSC[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H]1[C@@H]1C[C@@H]1N | true | CCCC1CCCC1C(C)C1CC1C1CC1C | O=C(C1CC1C1CC1)N1CCCC1 | 254.399 | 70.7964 | 1.3237 | 3 | 1 |
CCOC(=O)[C@H](C)CN1CCOC[C@H]1C(C)(C)C | 2,071,885,173 | JCJHKPWODVFNNT-NEPJUHHUSA-N | 257.374 | 1.933 | 0 | 10 | CDAE | null | CCOC(=O)[C@H](C)CN1CCOC[C@H]1C(C)(C)C | true | CCCC(C)C(C)CC1CCCCC1C(C)(C)C | C1COCCN1 | 257.374 | 71.432 | 1.9325 | 4 | 0 |
CC(C)(C)c1nc(NN)cc(N[C@H]2C[C@@H](O)C2(C)C)n1 | 131,167,001 | WALBLACPRBBLAI-DTWKUNHWSA-N | 279.388 | 1.631 | 0 | 10 | CDAE | null | CC(C)(C)c1nc(NN)cc(N[C@H]2C[C@@H](O)C2(C)C)n1 | true | CCC1CC(CC2CC(C)C2(C)C)CC(C(C)(C)C)C1 | c1cc(NC2CCC2)ncn1 | 279.388 | 80.3576 | 1.631 | 6 | 4 |
C[C@@H](CNC1CC1)C(=O)N(C)Cc1c[nH]nc1C1CC1 | 2,284,759,147 | FPNCXNVNLATKCG-JTQLQIEISA-N | 276.384 | 1.634 | 0 | 10 | CDAE | null | C[C@@H](CNC1CC1)C(=O)N(C)Cc1c[nH]nc1C1CC1 | true | CC(CCC1CC1)C(C)C(C)CC1CCCC1C1CC1 | O=C(CCNC1CC1)NCc1c[nH]nc1C1CC1 | 276.384 | 77.2254 | 1.6336 | 3 | 2 |
CO[C@H]1C[C@@H](CF)N([C@@]2(C(=O)O)CSC[C@H]2C)C1 | 2,323,525,979 | CEWBIOLFIPYCQM-WDCWCFNPSA-N | 277.361 | 1.252 | 0 | 10 | CDAE | null | CO[C@H]1C[C@@H](CF)N([C@@]2(C(=O)O)CSC[C@H]2C)C1 | true | CCC1CC(CC)C(C2(C(C)C)CCCC2C)C1 | C1CCN(C2CCSC2)C1 | 277.361 | 68.7388 | 1.2515 | 4 | 1 |
CCOC(=O)c1cnc(NC23COC(C)(C2)C3)nc1C | 2,156,690,150 | RWEZRLIGTFURDA-UHFFFAOYSA-N | 277.324 | 1.695 | 0 | 10 | CDAE | null | CCOC(=O)c1cnc(NC23COC(C)(C2)C3)nc1C | true | CCCC(C)C1CCC(CC23CCC(C)(C2)C3)CC1C | c1cnc(NC23COC(C2)C3)nc1 | 277.324 | 72.6702 | 1.69512 | 6 | 1 |
CCC[C@H](C)NC(=O)[C@H](C)NC[C@H]1C[C@@]1(C)COC | 2,269,258,676 | SHCWNGMKTCTGDF-XPCVCDNBSA-N | 270.417 | 1.942 | 0 | 10 | CDAE | null | CCC[C@H](C)NC(=O)[C@H](C)NC[C@H]1C[C@@]1(C)COC | true | CCCC(C)CC(C)C(C)CCC1CC1(C)CCC | C1CC1 | 270.417 | 78.0674 | 1.9419 | 3 | 2 |
NC1(C(=O)N[C@@H]2CCCCCC2(F)F)CCOCC1 | 2,096,399,131 | QOOZDWGVTXBNPJ-SNVBAGLBSA-N | 276.327 | 1.579 | 0 | 10 | CDAE | null | NC1(C(=O)N[C@@H]2CCCCCC2(F)F)CCOCC1 | true | CC(CC1CCCCCC1(C)C)C1(C)CCCCC1 | O=C(NC1CCCCCC1)C1CCOCC1 | 276.327 | 66.9341 | 1.5785 | 3 | 2 |
CN(C)[C@@]1(C)CCN([C@]2(CN)CCCC2(F)F)C1 | 2,033,700,048 | ZDHVUEABKDOZJP-RYUDHWBXSA-N | 261.36 | 1.529 | 0 | 10 | CDAE | null | CN(C)[C@@]1(C)CCN([C@]2(CN)CCCC2(F)F)C1 | true | CCC1(C2CCC(C)(C(C)C)C2)CCCC1(C)C | C1CCC(N2CCCC2)C1 | 261.36 | 68.8654 | 1.5291 | 3 | 1 |
COc1ccc(Br)nc1N1C[C@H]2CNC[C@H]1C2 | 2,014,347,490 | ZVCIWKKCMHNLAA-RKDXNWHRSA-N | 298.184 | 1.651 | 0 | 10 | CDAE | null | COc1ccc(Br)nc1N1C[C@H]2CNC[C@H]1C2 | true | CCC1CCC(C)CC1C1CC2CCCC1C2 | c1ccc(N2CC3CNCC2C3)nc1 | 298.184 | 70.5997 | 1.6508 | 4 | 1 |
C[C@@H]1CC[C@H](C(=O)NC[C@H]2CCC(C)(C)CN2)O1 | 686,984,213 | GTUNJIDLIBYPTN-IJLUTSLNSA-N | 254.374 | 1.448 | 0 | 10 | CDAE | null | C[C@@H]1CC[C@H](C(=O)NC[C@H]2CCC(C)(C)CN2)O1 | true | CC1CCC(C(C)CCC2CCC(C)(C)CC2)C1 | O=C(NCC1CCCCN1)C1CCCO1 | 254.374 | 71.3844 | 1.4483 | 3 | 2 |
C[C@H](C1CCOCC1)N(C)c1nnc(C(=O)O)s1 | 2,062,483,420 | FMVDCFQOMDFYIB-SSDOTTSWSA-N | 271.342 | 1.488 | 0 | 10 | CDAE | null | C[C@H](C1CCOCC1)N(C)c1nnc(C(=O)O)s1 | true | CC(C)C1CCC(C(C)C(C)C2CCCCC2)C1 | c1nnc(NCC2CCOCC2)s1 | 271.342 | 68.2763 | 1.4876 | 6 | 1 |
CC[C@@H]1CCOC[C@@H]1N(C)[C@@]1(CN)C[C@@H]2OCCC[C@@H]21 | 2,354,084,684 | XUCMTXQVHCIOLF-OLMNGRFOSA-N | 282.428 | 1.63 | 0 | 10 | CDAE | null | CC[C@@H]1CCOC[C@@H]1N(C)[C@@]1(CN)C[C@@H]2OCCC[C@@H]21 | true | CCC1CCCCC1C(C)C1(CC)CC2CCCCC21 | C1COCC(NC2CC3OCCCC23)C1 | 282.428 | 79.6344 | 1.6297 | 4 | 1 |
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