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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
COC(=O)C1(CN2CC[C@@H](C)[C@@H](CO)C2)CCCC1 | 2,230,854,185 | UODIPKMOKLYECS-CHWSQXEVSA-N | 269.385 | 1.67 | 0 | 10 | CDAE | null | COC(=O)C1(CN2CC[C@@H](C)[C@@H](CO)C2)CCCC1 | true | CCC1CC(CC2(C(C)CC)CCCC2)CCC1C | C1CCN(CC2CCCC2)CC1 | 269.385 | 73.7138 | 1.6701 | 4 | 1 |
NCC[C@@H]1CCCN1C(=O)CC(F)(F)C(F)F | 2,001,796,279 | IPYMGDWYDOWILI-ZETCQYMHSA-N | 256.243 | 1.617 | 0 | 10 | CDAE | null | NCC[C@@H]1CCCN1C(=O)CC(F)(F)C(F)F | true | CCCC1CCCC1C(C)CC(C)(C)C(C)C | C1CCNC1 | 256.243 | 53.9744 | 1.6167 | 2 | 1 |
CN[C@@H]1C[C@@H]2COC[C@@H]2[C@H]1CN1CCC[C@H](C(F)F)C1 | 2,156,189,359 | IAAHFSHSACRHJB-MQLXINIDSA-N | 288.382 | 1.834 | 0 | 10 | CDAE | null | CN[C@@H]1C[C@@H]2COC[C@@H]2[C@H]1CN1CCC[C@H](C(F)F)C1 | true | CCC1CC2CCCC2C1CC1CCCC(C(C)C)C1 | C1CCN(CC2CCC3COCC32)CC1 | 288.382 | 73.9217 | 1.834 | 3 | 1 |
C[C@H]1C[C@@H](C)CN(CCOC[C@@H]2COCC[C@@H]2N)C1 | 1,878,791,504 | LLCFHNRJBGSJHT-XGUBFFRZSA-N | 270.417 | 1.345 | 0 | 10 | CDAE | null | C[C@@H]1C[C@H](C)CN(CCOC[C@@H]2COCC[C@@H]2N)C1 | false | CC1CC(C)CC(CCCCC2CCCCC2C)C1 | C1CCN(CCOCC2CCCOC2)CC1 | 270.417 | 77.1054 | 1.3447 | 4 | 1 |
CC12CCOC(CN[C@](C)(C(=O)O)C(C)(C)N)(C1)C2 | 2,349,291,567 | RKBOKGRYUHZYQM-ROKHWSDSSA-N | 270.373 | 1.116 | 0 | 10 | CDAE | null | CC12CCOC(CN[C@](C)(C(=O)O)C(C)(C)N)(C1)C2 | true | CC(C)C(C)(CCC12CCCC(C)(C1)C2)C(C)(C)C | C1CC2CC(C2)O1 | 270.373 | 72.9509 | 1.1158 | 4 | 3 |
CNCCC[C@@H](C)N(C)S(=O)(=O)c1ccc(C)cc1N | 2,191,773,099 | BKKDFXQUCIGNIE-GFCCVEGCSA-N | 299.44 | 1.586 | 0 | 10 | CDAE | null | CNCCC[C@@H](C)N(C)S(=O)(=O)c1ccc(C)cc1N | true | CCCCCC(C)C(C)C(C)(C)C1CCC(C)CC1C | c1ccccc1 | 299.44 | 83.1629 | 1.58582 | 4 | 2 |
C[C@@H]1CCCN(C2(C(=O)O)CC3(CCCNC3)C2)C1 | 2,346,767,677 | ALFQEXYKACNPPO-LRVUVFPRSA-N | 266.385 | 1.705 | 0 | 10 | CDAE | null | C[C@@H]1CCCN(C2(C(=O)O)CC3(CCCNC3)C2)C1 | true | CC1CCCC(C2(C(C)C)CC3(CCCCC3)C2)C1 | C1CCN(C2CC3(CCCNC3)C2)CC1 | 266.385 | 74.1085 | 1.7053 | 3 | 2 |
CN[C@H](Cc1nc(C)[nH]c1Br)C(F)F | 1,884,903,369 | UMWXEOLHHNQYGC-ZCFIWIBFSA-N | 268.105 | 1.876 | 0 | 10 | CDAE | null | CN[C@H](Cc1nc(C)[nH]c1Br)C(F)F | true | CCC(CC1CC(C)CC1C)C(C)C | c1c[nH]cn1 | 268.105 | 53.5804 | 1.87622 | 2 | 2 |
CC(C)NCCOCCN(CC(F)F)C1CC1 | 1,941,780,530 | QKGNCBFMHVZLAW-UHFFFAOYSA-N | 250.333 | 1.731 | 0 | 10 | CDAE | null | CC(C)NCCOCCN(CC(F)F)C1CC1 | true | CC(C)CCCCCCC(CC(C)C)C1CC1 | C1CC1 | 250.333 | 64.5567 | 1.7305 | 3 | 1 |
C[C@@H](N)[C@H]1CCCN1S(=O)(=O)[C@@H]1CCCC[C@@H]1F | 2,309,811,580 | WOJSXMYIFMICNY-WRWGMCAJSA-N | 278.393 | 1.409 | 0 | 10 | CDAE | null | C[C@@H](N)[C@H]1CCCN1S(=O)(=O)[C@@H]1CCCC[C@@H]1F | true | CC(C)C1CCCC1C(C)(C)C1CCCCC1C | O=S(=O)(C1CCCCC1)N1CCCC1 | 278.393 | 69.4492 | 1.4085 | 3 | 1 |
CCC[C@H](OC)C(=O)NC[C@@H]1CCN1C(C)(C)C | 617,007,387 | RTWSZPICVSNRRH-RYUDHWBXSA-N | 256.39 | 1.791 | 0 | 10 | CDAE | null | CCC[C@H](OC)C(=O)NC[C@@H]1CCN1C(C)(C)C | true | CCCC(CC)C(C)CCC1CCC1C(C)(C)C | C1CNC1 | 256.39 | 73.5787 | 1.7905 | 3 | 1 |
CN(c1cccc(Br)n1)[C@@H]1[C@@H]2CNC[C@@H]21 | 1,959,432,111 | HXVNMTQXNMQIAJ-AKZRSSKFSA-N | 268.158 | 1.498 | 0 | 10 | CDAE | null | CN(c1cccc(Br)n1)[C@@H]1[C@@H]2CNC[C@@H]21 | true | CC1CCCC(C(C)C2C3CCCC32)C1 | c1ccc(NC2C3CNCC32)nc1 | 268.158 | 63.9777 | 1.4981 | 3 | 1 |
Cc1nccc([C@H](OCC(=O)O)C2=CCOCC2)n1 | 2,275,100,709 | QTMWCBIFBLWBSU-CYBMUJFWSA-N | 264.281 | 1.274 | 0 | 10 | CDAE | null | Cc1nccc([C@H](OCC(=O)O)C2=CCOCC2)n1 | true | CC(C)CCC(C1CCCCC1)C1CCCC(C)C1 | C1=C(Cc2ccncn2)CCOC1 | 264.281 | 66.6168 | 1.27402 | 5 | 1 |
CC1(C[S@@](=O)C[C@H](O)c2ccccc2N)CC1 | 2,247,514,038 | LSPXEIUNWDAOPB-SJCJKPOMSA-N | 253.367 | 1.851 | 0 | 10 | CDAE | null | CC1(C[S@@](=O)C[C@H](O)c2ccccc2N)CC1 | true | CC(CC(C)C1CCCCC1C)CC1(C)CC1 | O=S(CCc1ccccc1)CC1CC1 | 253.367 | 71.0316 | 1.851 | 3 | 2 |
CCN(C[C@H](C)C(N)=S)C(=O)[C@H](C)[C@H]1CCCCO1 | 711,914,004 | OYBWCJJQCYJIOO-QJPTWQEYSA-N | 286.441 | 1.962 | 0 | 10 | CDAE | null | CCN(C[C@H](C)C(N)=S)C(=O)[C@H](C)[C@H]1CCCCO1 | true | CCC(CC(C)C(C)C)C(C)C(C)C1CCCCC1 | C1CCOCC1 | 286.441 | 80.9584 | 1.9623 | 3 | 1 |
CN(C)CC[C@@H]1CCN(C(=O)Cc2ccc(N)cn2)C1 | 701,425,015 | NFEUOXYFQYAXPX-GFCCVEGCSA-N | 276.384 | 1.007 | 0 | 10 | CDAE | null | CN(C)CC[C@@H]1CCN(C(=O)Cc2ccc(N)cn2)C1 | true | CC(C)CCC1CCC(C(C)CC2CCC(C)CC2)C1 | O=C(Cc1ccccn1)N1CCCC1 | 276.384 | 80.2114 | 1.0065 | 4 | 1 |
COC(=O)c1cnc(C)nc1N1CC[C@@H]2CCC[C@H]21 | 378,662,226 | AKNWIFSJXJEFNS-CMPLNLGQSA-N | 261.325 | 1.95 | 0 | 10 | CDAE | null | COC(=O)c1cnc(C)nc1N1CC[C@@H]2CCC[C@H]21 | true | CCC(C)C1CCC(C)CC1C1CCC2CCCC21 | c1cc(N2CCC3CCCC32)ncn1 | 261.325 | 71.2005 | 1.95042 | 5 | 0 |
CCO[C@]1(C(=O)Nc2ccc(Cl)nc2)CCOC1 | 401,679,047 | CWYRGQFCNBRPAK-GFCCVEGCSA-N | 270.716 | 1.869 | 0 | 10 | CDAE | null | CCO[C@]1(C(=O)Nc2ccc(Cl)nc2)CCOC1 | true | CCCC1(C(C)CC2CCC(C)CC2)CCCC1 | O=C(Nc1cccnc1)C1CCOC1 | 270.716 | 67.6697 | 1.8691 | 4 | 1 |
O=S(=O)(C[C@@H]1OC[C@H]2CCO[C@@H]21)c1cccc(F)c1 | 1,964,745,582 | BMLVXRPBICOQLV-ICCXJUOJSA-N | 286.324 | 1.403 | 0 | 10 | CDAE | null | O=S(=O)(C[C@@H]1OC[C@H]2CCO[C@@H]21)c1cccc(F)c1 | true | CC1CCCC(C(C)(C)CC2CCC3CCCC32)C1 | O=S(=O)(CC1OCC2CCOC21)c1ccccc1 | 286.324 | 66.0398 | 1.4033 | 4 | 0 |
CCCN[C@H](C)C[C@@H](C)N(C)[C@@H]1CS(=O)(=O)C1(C)C | 2,097,557,734 | CKBGNIUKVFJTSY-JHJVBQTASA-N | 290.473 | 1.661 | 0 | 10 | CDAE | null | CCCN[C@H](C)C[C@@H](C)N(C)[C@@H]1CS(=O)(=O)C1(C)C | true | CCCCC(C)CC(C)C(C)C1CC(C)(C)C1(C)C | O=S1(=O)CCC1 | 290.473 | 81.2515 | 1.6605 | 4 | 1 |
CC(C)NC(=O)CCNC(=O)NCC[C@]1(C)CC1(F)F | 660,383,236 | MNEQANOYRPPRQP-GFCCVEGCSA-N | 291.342 | 1.636 | 0 | 10 | CDAE | null | CC(C)NC(=O)CCNC(=O)NCC[C@]1(C)CC1(F)F | true | CC(C)CC(C)CCCC(C)CCCC1(C)CC1(C)C | C1CC1 | 291.342 | 71.5851 | 1.6357 | 2 | 3 |
C[C@@H]1CNC[C@@H](C)N1C(=O)N(C)C[C@@H]1CC12CC2 | 2,047,207,175 | RQWHPSFXNYVRDL-UTUOFQBUSA-N | 251.374 | 1.521 | 0 | 10 | CDAE | null | C[C@@H]1CNC[C@@H](C)N1C(=O)N(C)C[C@@H]1CC12CC2 | true | CC(CC1CC12CC2)C(C)C1C(C)CCCC1C | O=C(NCC1CC12CC2)N1CCNCC1 | 251.374 | 71.4327 | 1.5205 | 2 | 1 |
C[C@@H](F)[C@H](N)C(=O)N1CCC[C@@]2(CO)CCCC[C@@H]12 | 1,878,676,224 | WCXCLYGHQOECTR-NRWUCQMLSA-N | 272.364 | 1.215 | 0 | 10 | CDAE | null | C[C@@H](F)[C@H](N)C(=O)N1CCC[C@@]2(CO)CCCC[C@@H]12 | true | CCC12CCCCC1C(C(C)C(C)C(C)C)CCC2 | C1CCC2NCCCC2C1 | 272.364 | 71.2672 | 1.2154 | 3 | 2 |
Cc1cncc(C(=O)NCCN(C)C(=O)C[C@@H]2C[C@H]2C)c1 | 1,386,839,844 | QGUFUVFHPNSZDO-OLZOCXBDSA-N | 289.379 | 1.624 | 0 | 10 | CDAE | null | Cc1cncc(C(=O)NCCN(C)C(=O)C[C@@H]2C[C@H]2C)c1 | true | CC1CCCC(C(C)CCCC(C)C(C)CC2CC2C)C1 | O=C(CC1CC1)NCCNC(=O)c1cccnc1 | 289.379 | 80.8322 | 1.62432 | 3 | 1 |
CCNc1ccc(C)nc1C(=O)N[C@@H]1COC[C@@H]1CC | 2,279,613,618 | VYTGCRNHFCSKHE-WCQYABFASA-N | 277.368 | 1.977 | 0 | 10 | CDAE | null | CCNc1ccc(C)nc1C(=O)N[C@@H]1COC[C@@H]1CC | true | CCCC1CCC(C)CC1C(C)CC1CCCC1CC | O=C(NC1CCOC1)c1ccccn1 | 277.368 | 78.9919 | 1.97662 | 4 | 2 |
C[C@H](c1cncs1)N(C)C(=O)[C@H]1CNCC(C)(C)O1 | 2,104,701,525 | RHUYADIVQTUIEV-NXEZZACHSA-N | 283.397 | 1.43 | 0 | 10 | CDAE | null | C[C@H](c1cncs1)N(C)C(=O)[C@H]1CNCC(C)(C)O1 | true | CC(C1CCCC1)C(C)C(C)C1CCCC(C)(C)C1 | O=C(NCc1cncs1)C1CNCCO1 | 283.397 | 75.1207 | 1.4295 | 5 | 1 |
COCc1cccc(CNC(=O)[C@@H]2C[C@H](F)CN2)c1 | 707,469,069 | YQTOFJSLNJDKBZ-STQMWFEESA-N | 266.316 | 1.149 | 0 | 10 | CDAE | null | COCc1cccc(CNC(=O)[C@@H]2C[C@H](F)CN2)c1 | true | CCCC1CCCC(CCC(C)C2CCC(C)C2)C1 | O=C(NCc1ccccc1)C1CCCN1 | 266.316 | 70.3054 | 1.1492 | 3 | 2 |
COc1cc(C(=O)[C@H](O)c2csnn2)c(OC)cc1C | 2,236,794,333 | FYLZSEAOQDAZEB-CYBMUJFWSA-N | 294.332 | 1.78 | 0 | 10 | CDAE | null | COc1cc(C(=O)[C@H](O)c2csnn2)c(OC)cc1C | true | CCC1CC(C(C)C(C)C2CCCC2)C(CC)CC1C | O=C(Cc1csnn1)c1ccccc1 | 294.332 | 73.4823 | 1.78002 | 7 | 1 |
C[C@H]1C[C@@H](C)CN(C(=O)[C@H]2C[C@](F)(CN)C2)[C@@H]1C | 2,042,811,605 | RNCNYFCOCKSTNB-OJROKELRSA-N | 256.365 | 1.956 | 0 | 10 | CDAE | null | C[C@@H]1C[C@H](C)[C@@H](C)N(C(=O)[C@H]2C[C@](F)(CN)C2)C1 | false | CCC1(C)CC(C(C)C2CC(C)CC(C)C2C)C1 | O=C(C1CCC1)N1CCCCC1 | 256.365 | 69.7374 | 1.9564 | 2 | 1 |
CNCc1cccnc1CN1CC[C@](F)(COC)C1 | 2,123,222,279 | GTWITSAVEAPZOT-CQSZACIVSA-N | 267.348 | 1.361 | 0 | 10 | CDAE | null | CNCc1cccnc1CN1CC[C@](F)(COC)C1 | true | CCCC1CCCCC1CC1CCC(C)(CCC)C1 | c1ccc(CN2CCCC2)nc1 | 267.348 | 72.6097 | 1.3614 | 4 | 1 |
Cc1onc(CO[C@H]2CNCCC2=O)c1Br | 1,982,687,234 | OKOJDLIIWCEJQE-VIFPVBQESA-N | 289.129 | 1.193 | 0 | 10 | CDAE | null | Cc1onc(CO[C@H]2CNCCC2=O)c1Br | true | CC1CCCCC1CCC1CCC(C)C1C | O=C1CCNCC1OCc1ccon1 | 289.129 | 60.0107 | 1.19312 | 5 | 1 |
CNC(=O)[C@H]1COCCN1C[C@H]1CC(F)(F)C12CCC2 | 2,280,964,298 | QNVSHGCSAVCTIL-GHMZBOCLSA-N | 288.338 | 1.259 | 0 | 10 | CDAE | null | CNC(=O)[C@H]1COCCN1C[C@H]1CC(F)(F)C12CCC2 | true | CCC(C)C1CCCCC1CC1CC(C)(C)C12CCC2 | C1CC2(C1)CCC2CN1CCOCC1 | 288.338 | 69.5847 | 1.2587 | 3 | 1 |
Cc1ccc(CN(C)c2cnccc2C(=N)N)nn1 | 2,089,556,942 | CCCNDQWYOWOGJN-UHFFFAOYSA-N | 256.313 | 1.1 | 0 | 10 | CDAE | null | Cc1ccc(CN(C)c2cnccc2C(=N)N)nn1 | true | CC1CCC(CC(C)C2CCCCC2C(C)C)CC1 | c1cncc(NCc2cccnn2)c1 | 256.313 | 74.1291 | 1.10049 | 5 | 2 |
Cc1nc([C@H]2CCCCN2C(=O)[C@@H]2C=CCCN2)no1 | 2,182,419,035 | REELASRRWHPHEW-NWDGAFQWSA-N | 276.34 | 1.35 | 0 | 10 | CDAE | null | Cc1nc([C@H]2CCCCN2C(=O)[C@@H]2C=CCCN2)no1 | true | CC1CCC(C2CCCCC2C(C)C2CCCCC2)C1 | O=C(C1C=CCCN1)N1CCCCC1c1ncon1 | 276.34 | 72.8877 | 1.34972 | 5 | 1 |
COCc1ccc(CC(=O)[C@@H](COC)OC)cc1 | 2,071,395,572 | HTYDLGJXSBJPCL-CQSZACIVSA-N | 252.31 | 1.606 | 0 | 10 | CDAE | null | COCc1ccc(CC(=O)[C@@H](COC)OC)cc1 | true | CCCC1CCC(CC(C)C(CC)CCC)CC1 | c1ccccc1 | 252.31 | 68.539 | 1.606 | 4 | 0 |
O=C(O)[C@H]1CCN(C(=O)Nc2ccc3nc[nH]c3c2)C1 | 2,284,246,667 | BLGCCANACYCLQL-QMMMGPOBSA-N | 274.28 | 1.501 | 0 | 10 | CDAE | null | O=C(O)[C@H]1CCN(C(=O)Nc2ccc3nc[nH]c3c2)C1 | true | CC(C)C1CCC(C(C)CC2CCC3CCCC3C2)C1 | O=C(Nc1ccc2nc[nH]c2c1)N1CCCC1 | 274.28 | 72.4282 | 1.5013 | 3 | 3 |
C[C@@H]1O[C@H](C)C[C@]1(CN)[C@H](O)c1c(F)cncc1F | 2,087,701,134 | WIANZLVVRNYGGZ-PTYMLPSESA-N | 272.295 | 1.536 | 0 | 10 | CDAE | null | C[C@@H]1C[C@](CN)([C@H](O)c2c(F)cncc2F)[C@H](C)O1 | false | CCC1(C(C)C2C(C)CCCC2C)CC(C)CC1C | c1cc(CC2CCOC2)ccn1 | 272.295 | 65.2262 | 1.5356 | 4 | 2 |
CC(C)(C(=O)O)C(=O)Nc1ccc2c(c1)CNCCC2 | 1,964,677,194 | JXAUYICIXPRQNL-UHFFFAOYSA-N | 276.336 | 1.772 | 0 | 10 | CDAE | null | CC(C)(C(=O)O)C(=O)Nc1ccc2c(c1)CNCCC2 | true | CC(C)C(C)(C)C(C)CC1CCC2CCCCCC2C1 | c1ccc2c(c1)CCCNC2 | 276.336 | 76.5162 | 1.7717 | 3 | 3 |
COCc1nc(C(=O)N[C@]2(CO)CC[C@H](C)C2)cs1 | 1,880,871,099 | JIVJVLLFTKOJAQ-TVQRCGJNSA-N | 284.381 | 1.57 | 0 | 10 | CDAE | null | COCc1nc(C(=O)N[C@]2(CO)CC[C@H](C)C2)cs1 | true | CCCC1CCC(C(C)CC2(CC)CCC(C)C2)C1 | O=C(NC1CCCC1)c1cscn1 | 284.381 | 73.125 | 1.5704 | 5 | 2 |
COCc1ccc([C@H](NN)C2[C@H]3COC[C@H]23)c(F)c1 | 2,274,249,864 | SMEKPODQXDHVPY-MJVIPROJSA-N | 266.316 | 1.369 | 0 | 10 | CDAE | null | COCc1ccc([C@H](NN)C2[C@H]3COC[C@H]23)c(F)c1 | true | CCCC1CCC(C(CC)C2C3CCCC32)C(C)C1 | c1ccc(CC2C3COCC32)cc1 | 266.316 | 68.4661 | 1.3689 | 4 | 2 |
CCOc1nc(NC)nc(N[C@@H](CC)[C@@H](O)CC)n1 | 313,138,330 | RWORVKJWAXSNBK-IUCAKERBSA-N | 269.349 | 1.273 | 0 | 10 | CDAE | null | CCOc1nc(NC)nc(N[C@@H](CC)[C@@H](O)CC)n1 | true | CCCC1CC(CC)CC(CC(CC)C(C)CC)C1 | c1ncncn1 | 269.349 | 74.5422 | 1.2734 | 7 | 3 |
C[C@@H]1C[C@H](CO)CCN1C(=O)NC[C@@H]1CCCSC1 | 624,067,848 | DKAIPVVWJPDEHS-UPJWGTAASA-N | 286.441 | 1.932 | 0 | 10 | CDAE | null | C[C@@H]1C[C@H](CO)CCN1C(=O)NC[C@@H]1CCCSC1 | true | CCC1CCC(C(C)CCC2CCCCC2)C(C)C1 | O=C(NCC1CCCSC1)N1CCCCC1 | 286.441 | 79.4255 | 1.932 | 3 | 2 |
C[C@@](O)(C(=O)NCC[C@@H]1CC1(Cl)Cl)C1CC1 | 857,734,852 | DELQVDWNUWAAMB-SCZZXKLOSA-N | 266.168 | 1.848 | 0 | 10 | CDAE | null | C[C@@](O)(C(=O)NCC[C@@H]1CC1(Cl)Cl)C1CC1 | true | CC(CCCC1CC1(C)C)C(C)(C)C1CC1 | O=C(CC1CC1)NCCC1CC1 | 266.168 | 63.5185 | 1.8475 | 2 | 2 |
CO[C@@H](COC(=O)[C@@H]1CCCN(C)C1=O)CC(C)C | 842,102,246 | LWTUMJBUSSPIBX-VXGBXAGGSA-N | 271.357 | 1.459 | 0 | 10 | CDAE | null | CO[C@@H](COC(=O)[C@@H]1CCCN(C)C1=O)CC(C)C | true | CCC(CCC(C)C1CCCC(C)C1C)CC(C)C | O=C1CCCCN1 | 271.357 | 71.572 | 1.4591 | 4 | 0 |
CC[C@@](CCN)(NCC(F)(F)C(F)F)C(=O)O | 2,305,609,601 | WUHFAGWMHCWFBX-QMMMGPOBSA-N | 260.231 | 1.059 | 0 | 10 | CDAE | null | CC[C@@](CCN)(NCC(F)(F)C(F)F)C(=O)O | true | CCCC(CC)(CCC(C)(C)C(C)C)C(C)C | 260.231 | 53.2829 | 1.0586 | 3 | 3 | |
C[C@H](N(C)C(=O)c1cc(C(=O)O)on1)[C@@]1(C)CC1(F)F | 2,172,735,285 | FXHYJLLNUZFUPJ-UPONEAKYSA-N | 288.25 | 1.879 | 0 | 10 | CDAE | null | C[C@H](N(C)C(=O)c1cc(C(=O)O)on1)[C@@]1(C)CC1(F)F | true | CC(C)C1CCC(C(C)C(C)C(C)C2(C)CC2(C)C)C1 | O=C(NCC1CC1)c1ccon1 | 288.25 | 62.6888 | 1.8786 | 4 | 1 |
COc1cc(C(=O)[C@H](O)c2cnc(N(C)C)s2)sn1 | 2,093,153,209 | OLRCLEQBZIUAIY-SNVBAGLBSA-N | 299.377 | 1.591 | 0 | 10 | CDAE | null | COc1cc(C(=O)[C@H](O)c2cnc(N(C)C)s2)sn1 | true | CCC1CCC(C(C)C(C)C2CCC(C(C)C)C2)C1 | O=C(Cc1cncs1)c1ccns1 | 299.377 | 74.3973 | 1.5905 | 8 | 1 |
Nc1ccccc1CC(=O)O[C@@H]1[C@@H]2[C@H]3C[C@@H]4[C@H]([C@H]32)[C@@H]41 | 2,143,296,042 | SPLWKVVDQNLZLT-MRLCWJPYSA-N | 255.317 | 1.865 | 0 | 10 | CDAE | null | Nc1ccccc1CC(=O)O[C@H]1[C@@H]2[C@@H]3C[C@H]4[C@@H]([C@@H]32)[C@@H]41 | false | CC(CC1CCCCC1C)CC1C2C3CC4C1C4C32 | O=C(Cc1ccccc1)OC1C2C3CC4C1C4C32 | 255.317 | 69.9954 | 1.8648 | 3 | 1 |
C[C@@H](Nc1ncnc2c1ncn2C)c1nccs1 | 720,086,002 | GMRNIQVZFABNDI-SSDOTTSWSA-N | 260.326 | 1.993 | 0 | 10 | CDAE | null | C[C@@H](Nc1ncnc2c1ncn2C)c1nccs1 | true | CC(CC1CCCC2C(C)CCC12)C1CCCC1 | c1csc(CNc2ncnc3[nH]cnc23)n1 | 260.326 | 70.4557 | 1.9929 | 7 | 1 |
COCCNC[C@H](C)N1CC[C@H](CN2CCCC2)C1 | 2,113,964,051 | KGPQNHIDZUSQJQ-LSDHHAIUSA-N | 269.433 | 1.029 | 0 | 10 | CDAE | null | COCCNC[C@H](C)N1CC[C@H](CN2CCCC2)C1 | true | CCCCCCC(C)C1CCC(CC2CCCC2)C1 | C1CCN(CC2CCNC2)C1 | 269.433 | 79.5617 | 1.0286 | 4 | 1 |
CN[C@@H](c1cnc(C)s1)[C@H](O)c1cc(C)ncn1 | 2,057,196,935 | BMIKZFQYAWBHOQ-NWDGAFQWSA-N | 264.354 | 1.544 | 0 | 10 | CDAE | null | CN[C@@H](c1cnc(C)s1)[C@H](O)c1cc(C)ncn1 | true | CCC(C1CCC(C)C1)C(C)C1CCCC(C)C1 | c1cc(CCc2cncs2)ncn1 | 264.354 | 70.3805 | 1.54404 | 6 | 2 |
CO[C@@H](C(=O)NC[C@@H](C)NC(=O)C1CCC1)C1CCCC1 | 1,373,027,041 | VJYYNJHITVLAQX-BXUZGUMPSA-N | 296.411 | 1.613 | 0 | 10 | CDAE | null | CO[C@@H](C(=O)NC[C@@H](C)NC(=O)C1CCC1)C1CCCC1 | true | CCC(C(C)CCC(C)CC(C)C1CCC1)C1CCCC1 | O=C(CC1CCCC1)NCCNC(=O)C1CCC1 | 296.411 | 80.7104 | 1.6126 | 3 | 2 |
CO[C@H](CNC[C@H]1CNC[C@H](C)C1)C1CCOCC1 | 2,093,824,792 | WNSGBIRPVUBNBU-UMVBOHGHSA-N | 270.417 | 1.263 | 0 | 10 | CDAE | null | CO[C@H](CNC[C@H]1CNC[C@H](C)C1)C1CCOCC1 | true | CCC(CCCC1CCCC(C)C1)C1CCCCC1 | C1CNCC(CNCCC2CCOCC2)C1 | 270.417 | 77.3504 | 1.2632 | 4 | 2 |
NCC1CCC(Cn2cc(Cl)c(O)nc2=O)CC1 | 2,041,197,916 | HWEGZQAHRXQFPA-UHFFFAOYSA-N | 271.748 | 1.367 | 0 | 10 | CDAE | null | NCC1CCC(Cn2cc(Cl)c(O)nc2=O)CC1 | true | CCC1CCC(CC2CC(C)C(C)CC2C)CC1 | O=c1ncccn1CC1CCCCC1 | 271.748 | 69.6742 | 1.3674 | 5 | 2 |
C[C@@H](CCN[C@@]1(C(=O)O)CCN[C@H](C)C1)C(F)(F)F | 2,346,437,255 | KFSAUTABRXDDOV-NGZCFLSTSA-N | 282.306 | 1.76 | 0 | 10 | CDAE | null | C[C@@H]1C[C@](NCC[C@H](C)C(F)(F)F)(C(=O)O)CCN1 | false | CC1CCCC(CCCC(C)C(C)(C)C)(C(C)C)C1 | C1CCNCC1 | 282.306 | 64.9042 | 1.7598 | 3 | 3 |
CCCc1ncc(N)c(=NC[C@@H]2C[C@@]2(C)COC)[nH]1 | 2,271,161,525 | KHADKVFTOYACQF-HZMBPMFUSA-N | 264.373 | 1.518 | 0 | 10 | CDAE | null | CCCc1ncc(N)c(=NC[C@@H]2C[C@@]2(C)COC)[nH]1 | true | CCCC1CCC(C)C(CCC2CC2(C)CCC)C1 | c1cc(=NCC2CC2)[nH]cn1 | 264.373 | 75.5151 | 1.5177 | 4 | 2 |
C[C@H](C(=O)NC[C@H](NCc1ccn(C)n1)C1CC1)C1CC1 | 1,490,672,671 | YAMFTHZUGMAWOC-NHYWBVRUSA-N | 290.411 | 1.451 | 0 | 10 | CDAE | null | C[C@H](C(=O)NC[C@H](NCc1ccn(C)n1)C1CC1)C1CC1 | true | CC1CCC(CCC(CCC(C)C(C)C2CC2)C2CC2)C1 | O=C(CC1CC1)NCC(NCc1cc[nH]n1)C1CC1 | 290.411 | 81.4574 | 1.4506 | 4 | 2 |
CC[C@H](C)CC(=O)N(C(C)C)[C@@H]1CCS(=O)(=O)C1 | 1,849,483,923 | QSHJBYLWOJZZPH-NWDGAFQWSA-N | 275.414 | 1.847 | 0 | 10 | CDAE | null | CC[C@H](C)CC(=O)N(C(C)C)[C@@H]1CCS(=O)(=O)C1 | true | CCC(C)CC(C)C(C(C)C)C1CCC(C)(C)C1 | O=S1(=O)CCCC1 | 275.414 | 73.1128 | 1.8467 | 3 | 0 |
COc1nccc(CN2CC[C@@H]3CC[C@@H](N)C[C@@H]3C2)n1 | 2,204,098,866 | YFDCLTGTELYTTE-YNEHKIRRSA-N | 276.384 | 1.435 | 0 | 10 | CDAE | null | COc1nccc(CN2CC[C@@H]3CC[C@@H](N)C[C@@H]3C2)n1 | true | CCC1CCCC(CC2CCC3CCC(C)CC3C2)C1 | c1cc(CN2CCC3CCCCC3C2)ncn1 | 276.384 | 77.2844 | 1.4345 | 5 | 1 |
CC[C@@H](O)[C@@H]1CCCCN1[C@@H]1CCC(F)(F)[C@H]1O | 2,308,752,626 | VEULRZHZLMVUGL-QCNOEVLYSA-N | 263.328 | 1.77 | 0 | 10 | CDAE | null | CC[C@@H](O)[C@@H]1CCCCN1[C@@H]1CCC(F)(F)[C@H]1O | true | CCC(C)C1CCCCC1C1CCC(C)(C)C1C | C1CCN(C2CCCC2)CC1 | 263.328 | 64.6186 | 1.7704 | 3 | 2 |
CCn1cc(CN2CCC(F)(F)[C@@H](CN)C2)c(C)n1 | 2,087,146,659 | RNVKHFWOKLUGNB-LBPRGKRZSA-N | 272.343 | 1.627 | 0 | 10 | CDAE | null | CCn1cc(CN2CCC(F)(F)[C@@H](CN)C2)c(C)n1 | true | CCC1CC(C)C(CC2CCC(C)(C)C(CC)C2)C1 | c1n[nH]cc1CN1CCCCC1 | 272.343 | 70.0234 | 1.62732 | 4 | 1 |
CC(C)(CCF)C(=O)NC[C@@H](C(F)F)N1CCNCC1 | 2,192,462,980 | IULSIZFWXSUXMR-JTQLQIEISA-N | 295.349 | 1.027 | 0 | 10 | CDAE | null | CC(C)(CCF)C(=O)NC[C@@H](C(F)F)N1CCNCC1 | true | CCCC(C)(C)C(C)CCC(C(C)C)C1CCCCC1 | C1CNCCN1 | 295.349 | 71.6174 | 1.0273 | 3 | 2 |
O=C(/C=C\[C@@H]1CCCO1)N1CCOC[C@H]1c1ccco1 | 819,294,433 | KXNIRDFLATXCBU-IBPBTGAJSA-N | 277.32 | 1.915 | 0 | 10 | CDAE | null | O=C(/C=C\[C@@H]1CCCO1)N1CCOC[C@H]1c1ccco1 | true | CC(CCC1CCCC1)C1CCCCC1C1CCCC1 | O=C(C=CC1CCCO1)N1CCOCC1c1ccco1 | 277.32 | 72.095 | 1.9147 | 4 | 0 |
O=C(O)[C@@H]1CCC[C@H]2[C@@H]1CCN2C(=O)c1cnco1 | 2,116,503,870 | DXXWIWZGEUDGIZ-BBBLOLIVSA-N | 264.281 | 1.39 | 0 | 10 | CDAE | null | O=C(O)[C@@H]1CCC[C@H]2[C@@H]1CCN2C(=O)c1cnco1 | true | CC(C)C1CCCC2C(C(C)C3CCCC3)CCC12 | O=C(c1cnco1)N1CCC2CCCCC21 | 264.281 | 64.4113 | 1.39 | 4 | 1 |
CC1(C)C[C@@](C)(CNC[C@H]2CCC[C@@H](O)C2)CN1 | 2,078,860,401 | WAZMRZKAWZTEFA-GUTXKFCHSA-N | 254.418 | 1.905 | 0 | 10 | CDAE | null | CC1(C)C[C@@](C)(CNC[C@H]2CCC[C@@H](O)C2)CN1 | true | CC1CCCC(CCCC2(C)CCC(C)(C)C2)C1 | C1CCC(CNCC2CCNC2)CC1 | 254.418 | 75.6402 | 1.9053 | 3 | 3 |
CCCN=c1nc(Cl)[nH]c(=N[C@@H]2CCOCC[C@@H]2C)[nH]1 | 2,165,409,123 | UBUINDVXWFEGDH-VHSXEESVSA-N | 299.806 | 1.418 | 0 | 10 | CDAE | null | CCCN=c1nc(Cl)[nH]c(=N[C@@H]2CCOCC[C@@H]2C)[nH]1 | true | CCCCC1CC(C)CC(CC2CCCCCC2C)C1 | N=c1nc[nH]c(=NC2CCCOCC2)[nH]1 | 299.806 | 77.2374 | 1.4177 | 4 | 2 |
CCOC(=O)[C@]1([C@H]2CCC(F)(F)C2)COCCC1=O | 2,107,524,542 | PRFZWLVMOZTNAD-ZANVPECISA-N | 276.279 | 1.961 | 0 | 10 | CDAE | null | CCOC(=O)[C@]1([C@H]2CCC(F)(F)C2)COCCC1=O | true | CCCC(C)C1(C2CCC(C)(C)C2)CCCCC1C | O=C1CCOCC1C1CCCC1 | 276.279 | 61.797 | 1.9607 | 4 | 0 |
C[C@H]1C[C@H](C[C@H](O)[C@@H]2CNCCS2)C[C@@H](C)O1 | 724,398,497 | YJMQFDSYFQZBNH-PPCPHDFISA-N | 259.415 | 1.646 | 0 | 10 | CDAE | null | C[C@@H]1C[C@@H](C[C@H](O)[C@@H]2CNCCS2)C[C@H](C)O1 | false | CC1CC(C)CC(CC(C)C2CCCCC2)C1 | C1CSC(CCC2CCOCC2)CN1 | 259.415 | 72.4725 | 1.646 | 4 | 2 |
O=C(O)[C@]1(N2C[C@H]3CCCC[C@H]3C2)CCOC[C@@H]1F | 2,346,270,603 | WUYFDAXQEHAXLR-OPDFLTKYSA-N | 271.332 | 1.69 | 0 | 10 | CDAE | null | O=C(O)[C@]1(N2C[C@H]3CCCC[C@H]3C2)CCOC[C@@H]1F | true | CC(C)C1(C2CC3CCCCC3C2)CCCCC1C | C1CCC2CN(C3CCOCC3)CC2C1 | 271.332 | 67.7198 | 1.6902 | 3 | 1 |
CC(C)[C@H](F)C(=O)N[C@@H](C)C1CN(C(=O)C2CCC2)C1 | 1,487,207,374 | JKBMBZQQFSBXPP-GWCFXTLKSA-N | 284.375 | 1.744 | 0 | 10 | CDAE | null | CC(C)[C@H](F)C(=O)N[C@@H](C)C1CN(C(=O)C2CCC2)C1 | true | CC(C)C(C)C(C)CC(C)C1CC(C(C)C2CCC2)C1 | O=C(C1CCC1)N1CCC1 | 284.375 | 74.7497 | 1.7437 | 2 | 1 |
CNc1nc(C)nc(N(C)CCCOCCOC)c1C | 2,186,324,509 | DTQORHOJEBZCFT-UHFFFAOYSA-N | 282.388 | 1.624 | 0 | 10 | CDAE | null | CNc1nc(C)nc(N(C)CCCOCCOC)c1C | true | CCCCCCCCC(C)C1CC(C)CC(CC)C1C | c1cncnc1 | 282.388 | 81.6347 | 1.62444 | 6 | 1 |
C[S@](=O)(=NCCCCC(F)(F)F)N1CCNCC1 | 2,081,730,788 | YFFNZOAVRXZVFM-SFHVURJKSA-N | 287.351 | 1.637 | 0 | 10 | CDAE | null | C[S@](=O)(=NCCCCC(F)(F)F)N1CCNCC1 | true | CC(C)(C)CCCCCC(C)(C)C1CCCCC1 | C1CNCCN1 | 287.351 | 65.7101 | 1.637 | 3 | 1 |
CCC(CC)[C@@H](O)[C@H](CC(C)(C)CS(C)(=O)=O)NC | 2,092,014,724 | AUEAJFUSOXYWRD-QWHCGFSZSA-N | 293.473 | 1.832 | 0 | 10 | CDAE | null | CCC(CC)[C@@H](O)[C@H](CC(C)(C)CS(C)(=O)=O)NC | true | CCC(CC)C(C)C(CC)CC(C)(C)CC(C)(C)C | 293.473 | 81.0353 | 1.8324 | 4 | 2 | |
C[C@]1(CN2CCC[C@H]2CCC(=O)O)COCCO1 | 2,053,863,759 | KVROIKDTXVIWIQ-AAEUAGOBSA-N | 257.33 | 1.121 | 0 | 10 | CDAE | null | C[C@]1(CN2CCC[C@H]2CCC(=O)O)COCCO1 | true | CC(C)CCC1CCCC1CC1(C)CCCCC1 | C1CCN(CC2COCCO2)C1 | 257.33 | 66.6408 | 1.1211 | 4 | 1 |
CC(C)n1ccc(CN2C[C@H](C(=O)O)C(F)(F)C2)n1 | 700,531,616 | HXICCXHQWHGXIN-SNVBAGLBSA-N | 273.283 | 1.616 | 0 | 10 | CDAE | null | CC(C)n1ccc(CN2C[C@H](C(=O)O)C(F)(F)C2)n1 | true | CC(C)C1CCC(CC2CC(C(C)C)C(C)(C)C2)C1 | c1cc(CN2CCCC2)n[nH]1 | 273.283 | 63.9618 | 1.6157 | 4 | 1 |
Cc1ccncc1[C@H](NN)c1cnn(C(F)F)c1 | 2,037,012,498 | MZRDTWHLMIMKPW-SNVBAGLBSA-N | 253.256 | 1.534 | 0 | 10 | CDAE | null | Cc1ccncc1[C@H](NN)c1cnn(C(F)F)c1 | true | CCC(C1CCC(C(C)C)C1)C1CCCCC1C | c1cncc(Cc2cn[nH]c2)c1 | 253.256 | 61.6201 | 1.53432 | 5 | 2 |
C[C@H]1Oc2ccc(C(=O)Nc3ncco3)cc2N(C)C1=O | 1,851,373,759 | UOSROLDPOLVQKV-MRVPVSSYSA-N | 287.275 | 1.671 | 0 | 10 | CDAE | null | C[C@H]1Oc2ccc(C(=O)Nc3ncco3)cc2N(C)C1=O | true | CC(CC1CCCC1)C1CCC2CC(C)C(C)C(C)C2C1 | O=C1COc2ccc(C(=O)Nc3ncco3)cc2N1 | 287.275 | 74.3982 | 1.6706 | 5 | 1 |
C[C@H]1[C@@H](O)C[C@@H](C)CN1C(=O)[C@H](N)CC1CCCC1 | 2,227,599,616 | LCNCSRKIKQEATH-WVWOOGAGSA-N | 268.401 | 1.512 | 0 | 10 | CDAE | null | C[C@@H]1C[C@H](O)[C@H](C)N(C(=O)[C@H](N)CC2CCCC2)C1 | false | CC1CC(C)C(C)C(C(C)C(C)CC2CCCC2)C1 | O=C(CCC1CCCC1)N1CCCCC1 | 268.401 | 75.5132 | 1.5118 | 3 | 2 |
CCCN([C@@]1(C(=O)O)CC[C@H]2C[C@@H]1C2)S(C)(=O)=O | 2,323,155,188 | HRRDJPULSYVYSX-UMNHJUIQSA-N | 275.37 | 1.301 | 0 | 10 | CDAE | null | CCCN([C@@]1(C(=O)O)CC[C@H]2C[C@@H]1C2)S(C)(=O)=O | true | CCCC(C(C)(C)C)C1(C(C)C)CCC2CC1C2 | C1CC2CC(C1)C2 | 275.37 | 67.6556 | 1.3014 | 3 | 1 |
CCOC(C)(C)CO[C@@H]1CC[C@H](C)[C@](N)(C(=O)O)C1 | 2,119,125,395 | ASRZTBOCXVIQHR-WDMOLILDSA-N | 273.373 | 1.789 | 0 | 10 | CDAE | null | CCOC(C)(C)CO[C@@H]1CC[C@H](C)[C@](N)(C(=O)O)C1 | true | CCCC(C)(C)CCC1CCC(C)C(C)(C(C)C)C1 | C1CCCCC1 | 273.373 | 73.0142 | 1.7888 | 4 | 2 |
COC(=O)c1cncnc1N[C@@H]1C[C@H]2[C@@H]1[C@@H]1CC[C@H]2O1 | 2,356,902,874 | VNQFKRUMIVPQLV-RPWYLVQBSA-N | 275.308 | 1.241 | 0 | 10 | CDAE | null | COC(=O)c1cncnc1N[C@@H]1C[C@H]2[C@@H]1[C@@H]1CC[C@H]2O1 | true | CCC(C)C1CCCCC1CC1CC2C3CCC(C3)C12 | c1cc(NC2CC3C4CCC(O4)C23)ncn1 | 275.308 | 70.2742 | 1.241 | 6 | 1 |
COC[C@H](CCCN)N[C@@H]1CCCO[C@H]1CC(C)C | 423,051,842 | OHJFWSDUXMREGE-ZNMIVQPWSA-N | 272.433 | 1.924 | 0 | 10 | CDAE | null | COC[C@H](CCCN)N[C@@H]1CCCO[C@H]1CC(C)C | true | CCCCC(CCC)CC1CCCCC1CC(C)C | C1CCOCC1 | 272.433 | 79.3051 | 1.9236 | 4 | 2 |
N[C@H]1C[C@H](NC(=O)c2ccc3c(c2)OC(F)(F)O3)C1 | 1,968,988,531 | PKYUCXHVAPMNEC-ZKCHVHJHSA-N | 270.235 | 1.228 | 0 | 10 | CDAE | null | N[C@H]1C[C@H](NC(=O)c2ccc3c(c2)OC(F)(F)O3)C1 | true | CC1CC(CC(C)C2CCC3CC(C)(C)CC3C2)C1 | O=C(NC1CCC1)c1ccc2c(c1)OCO2 | 270.235 | 61.1086 | 1.2276 | 4 | 2 |
C[C@@H]1NCC[C@H]1NS(=O)(=O)CCCc1ccccc1 | 903,525,948 | WKULIANKDJVXAI-GXTWGEPZSA-N | 282.409 | 1.289 | 0 | 10 | CDAE | null | C[C@@H]1NCC[C@H]1NS(=O)(=O)CCCc1ccccc1 | true | CC1CCCC1CC(C)(C)CCCC1CCCCC1 | O=S(=O)(CCCc1ccccc1)NC1CCNC1 | 282.409 | 77.5552 | 1.289 | 3 | 2 |
COC[C@H]1C[C@@H](N[C@@H](C)c2ccc(S(N)(=O)=O)cc2)C1 | 714,445,033 | XUIBLBDZAMVMJW-GMXVVIOVSA-N | 298.408 | 1.41 | 0 | 10 | CDAE | null | COC[C@H]1C[C@@H](N[C@@H](C)c2ccc(S(N)(=O)=O)cc2)C1 | true | CCCC1CC(CC(C)C2CCC(C(C)(C)C)CC2)C1 | c1ccc(CNC2CCC2)cc1 | 298.408 | 77.7539 | 1.4096 | 4 | 2 |
CCC[C@@H](C)N1C[C@H](C(=O)N[C@@H]2C[C@H]2C2CC2)CC1=O | 431,151,306 | JCKSRYLDMZPVIX-RUZUBIRVSA-N | 278.396 | 1.938 | 0 | 10 | CDAE | null | CCC[C@@H](C)N1C[C@H](C(=O)N[C@@H]2C[C@H]2C2CC2)CC1=O | true | CCCC(C)C1CC(C(C)CC2CC2C2CC2)CC1C | O=C1CC(C(=O)NC2CC2C2CC2)CN1 | 278.396 | 76.9517 | 1.9382 | 2 | 1 |
NNc1nc(C[C@H]2C[C@H](F)C2)nc2c1CSC2 | 1,947,775,172 | IGZOWAMLOUGLQE-LJGSYFOKSA-N | 254.334 | 1.8 | 0 | 10 | CDAE | null | NNc1nc(C[C@H]2C[C@H](F)C2)nc2c1CSC2 | true | CCC1CC(CC2CC(C)C2)CC2CCCC12 | c1nc(CC2CCC2)nc2c1CSC2 | 254.334 | 66.1651 | 1.7996 | 5 | 2 |
CO[C@@H]1CC[C@H]([S@](=O)[C@@H](Cc2ccccc2)C(=O)O)C1 | 2,187,173,634 | VDKRDUFMMZSAEH-HFUQMLBGSA-N | 296.388 | 1.999 | 0 | 10 | CDAE | null | CO[C@@H]1CC[C@H]([S@](=O)[C@@H](Cc2ccccc2)C(=O)O)C1 | true | CCC1CCC(C(C)C(CC2CCCCC2)C(C)C)C1 | O=S(CCc1ccccc1)C1CCCC1 | 296.388 | 78.1482 | 1.9985 | 3 | 1 |
C[C@@H](NC[C@H]1CC[C@H]2C[C@H]1CO2)C12CC(CO1)C2 | 2,035,693,019 | LLZPCOXJVXUJDH-RCWSMKFDSA-N | 251.37 | 1.959 | 0 | 10 | CDAE | null | C[C@@H](NC[C@H]1CC[C@H]2C[C@H]1CO2)C12CC(CO1)C2 | true | CC(CCC1CCC2CCC1C2)C12CCC(C1)C2 | C1OC2(CNCC3CCC4CC3CO4)CC1C2 | 251.37 | 69.4427 | 1.9586 | 3 | 1 |
Cc1nc2n(c1[C@@]1(O)COC[C@H]1C(C)C)CCC2 | 2,033,742,120 | HWAZTFSAZZAAQE-SMDDNHRTSA-N | 250.342 | 1.628 | 0 | 10 | CDAE | null | Cc1nc2n(c1[C@@]1(O)COC[C@H]1C(C)C)CCC2 | true | CC(C)C1CCCC1(C)C1C(C)CC2CCCC21 | c1nc2n(c1C1CCOC1)CCC2 | 250.342 | 68.3288 | 1.62772 | 4 | 1 |
CCOC[C@H]1CCCCN1CCCC[C@](C)(O)CN | 313,288,790 | ZPCOAOFRMUJZJN-CABCVRRESA-N | 272.433 | 1.757 | 0 | 10 | CDAE | null | CCOC[C@H]1CCCCN1CCCC[C@](C)(O)CN | true | CCCCC1CCCCC1CCCCC(C)(C)CC | C1CCNCC1 | 272.433 | 79.2342 | 1.7574 | 4 | 2 |
COC[C@@H](C)[C@@H](CN)N1CCC(c2ccncc2)CC1 | 2,163,246,574 | OZWJQMMDVWGPOY-CZUORRHYSA-N | 277.412 | 1.871 | 0 | 10 | CDAE | null | COC[C@@H](C)[C@@H](CN)N1CCC(c2ccncc2)CC1 | true | CCCC(C)C(CC)C1CCC(C2CCCCC2)CC1 | c1cc(C2CCNCC2)ccn1 | 277.412 | 81.6674 | 1.8708 | 4 | 1 |
CC(C)(CNC(=O)c1cccnc1)S[C@H]1CCNC1=O | 1,852,955,509 | LORLNHRTYLYOAY-NSHDSACASA-N | 293.392 | 1.212 | 0 | 10 | CDAE | null | CC(C)(CNC(=O)c1cccnc1)S[C@H]1CCNC1=O | true | CC(CCC(C)(C)CC1CCCC1C)C1CCCCC1 | O=C(NCCSC1CCNC1=O)c1cccnc1 | 293.392 | 79.6549 | 1.2117 | 4 | 2 |
CC(C)CN(C)C1CN([C@H](CN)[C@H]2CC23CC3)C1 | 2,072,425,785 | YODPNJNSXVCFQJ-ZIAGYGMSSA-N | 251.418 | 1.386 | 0 | 10 | CDAE | null | CC(C)CN(C)C1CN([C@H](CN)[C@H]2CC23CC3)C1 | true | CCC(C1CC(C(C)CC(C)C)C1)C1CC12CC2 | C1CN(CC2CC23CC3)C1 | 251.418 | 75.4454 | 1.3858 | 3 | 1 |
Cc1cc2n(n1)CCN([C@H]1CCNC[C@H]1C(C)C)C2 | 2,267,678,056 | UDZDVBSXSIQOTD-GJZGRUSLSA-N | 262.401 | 1.641 | 0 | 10 | CDAE | null | Cc1cc2n(n1)CCN([C@H]1CCNC[C@H]1C(C)C)C2 | true | CC1CC2CCC(C3CCCCC3C(C)C)CC2C1 | c1cc2n(n1)CCN(C1CCNCC1)C2 | 262.401 | 76.9767 | 1.64122 | 4 | 1 |
Cc1ccc(CNCc2nc(Br)nn2C)o1 | 895,446,448 | BDHVYXRPZDVOQR-UHFFFAOYSA-N | 285.145 | 1.769 | 0 | 10 | CDAE | null | Cc1ccc(CNCc2nc(Br)nn2C)o1 | true | CC1CCC(CCCC2CC(C)CC2C)C1 | c1coc(CNCc2ncn[nH]2)c1 | 285.145 | 62.6917 | 1.76882 | 5 | 1 |
CCOCCNC[C@H](NC(=O)c1cc(C)on1)C(C)(C)C | 1,725,735,156 | IGSMNXBKJWZEJG-ZDUSSCGKSA-N | 297.399 | 1.754 | 0 | 10 | CDAE | null | CCOCCNC[C@H](NC(=O)c1cc(C)on1)C(C)(C)C | true | CCCCCCCC(CC(C)C1CCC(C)C1)C(C)(C)C | c1cnoc1 | 297.399 | 81.3119 | 1.75362 | 5 | 2 |
CCCCOC[C@H](O)C[C@@]1(C(=O)O)CCO[C@@H]1C | 227,905,074 | NGKWZXCVLRHHGO-WZRBSPASSA-N | 260.33 | 1.434 | 0 | 10 | CDAE | null | CCCCOC[C@H](O)C[C@@]1(C(=O)O)CCO[C@@H]1C | true | CCCCCCC(C)CC1(C(C)C)CCCC1C | C1CCOC1 | 260.33 | 66.4506 | 1.4339 | 4 | 2 |
O=C(O)c1ccc(NCc2csc(=O)[nH]2)cc1 | 231,706,789 | BYEYMIPBOFVANJ-UHFFFAOYSA-N | 250.279 | 1.747 | 0 | 10 | CDAE | null | O=C(O)c1ccc(NCc2csc(=O)[nH]2)cc1 | true | CC1CCC(CCC2CCC(C(C)C)CC2)C1 | O=c1[nH]c(CNc2ccccc2)cs1 | 250.279 | 65.6677 | 1.7467 | 4 | 3 |
CCN(C(=O)CN1C[C@H](O)[C@@H](F)C1)c1ccccc1 | 2,092,767,318 | FDDVKUCZTINJSA-STQMWFEESA-N | 266.316 | 1.054 | 0 | 10 | CDAE | null | CCN(C(=O)CN1C[C@H](O)[C@@H](F)C1)c1ccccc1 | true | CCC(C(C)CC1CC(C)C(C)C1)C1CCCCC1 | O=C(CN1CCCC1)Nc1ccccc1 | 266.316 | 71.8118 | 1.0541 | 3 | 1 |
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