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(CC)C(=O)N[C@H](CSCC)C(=O)O | 1,996,140,573 | GYKFHBAYVQVARU-SECBINFHSA-N | 262.375 | 1.634 | 0 | 10 | CDAE | null | CCCN(CC)C(=O)N[C@H](CSCC)C(=O)O | true | CCCCC(CC(C)C(CC)CCC)C(C)C | 262.375 | 70.4925 | 1.6342 | 3 | 2 | |
CO[C@@H]1C[C@H](N)[C@H](N(C)[C@H](C)[C@@]2(C)CC2(F)F)[C@H]1OC | 2,172,738,312 | RLOBURSIZZXJLK-NMIFLECGSA-N | 292.37 | 1.482 | 0 | 10 | CDAE | null | CO[C@@H]1[C@@H](N(C)[C@H](C)[C@@]2(C)CC2(F)F)[C@@H](N)C[C@H]1OC | false | CCC1CC(C)C(C(C)C(C)C2(C)CC2(C)C)C1CC | C1CCC(NCC2CC2)C1 | 292.37 | 72.8704 | 1.4816 | 4 | 1 |
CC1(C)[C@@H](O)CC[C@@H]1NC(=O)C12CCC(CC1)NC2 | 2,142,138,791 | VMRABOHORBZTBE-WVIDZAQPSA-N | 266.385 | 1.184 | 0 | 10 | CDAE | null | CC1(C)[C@@H](NC(=O)C23CCC(CC2)NC3)CC[C@@H]1O | false | CC(CC1CCC(C)C1(C)C)C12CCC(CC1)CC2 | O=C(NC1CCCC1)C12CCC(CC1)NC2 | 266.385 | 73.6442 | 1.1843 | 3 | 3 |
C[C@H]1[C@@H](C)[C@@H]1CN(C)[C@@]1(C(=O)O)CCC[C@@]1(C)CN | 2,348,596,602 | QGINIQXJWWNINK-SIJPQNPESA-N | 268.401 | 1.793 | 0 | 10 | CDAE | null | C[C@@H]1[C@H](C)[C@H]1CN(C)[C@@]1(C(=O)O)CCC[C@@]1(C)CN | false | CCC1(C)CCCC1(C(C)C)C(C)CC1C(C)C1C | C1CCC(NCC2CC2)C1 | 268.401 | 75.8272 | 1.7925 | 3 | 2 |
CCC(=O)N[C@H](C)CNCc1cnc(C(F)(F)F)nc1 | 1,439,083,877 | VQLKXJAKOARHBI-MRVPVSSYSA-N | 290.289 | 1.5 | 0 | 10 | CDAE | null | CCC(=O)N[C@H](C)CNCc1cnc(C(F)(F)F)nc1 | true | CCC(C)CC(C)CCCC1CCC(C(C)(C)C)CC1 | c1cncnc1 | 290.289 | 66.6364 | 1.4997 | 4 | 2 |
CC[C@H](NC[C@@H]1CCC[C@@H](CN)O1)C(F)(F)F | 1,909,823,088 | WFSGCORXIYTMSL-GUBZILKMSA-N | 254.296 | 1.813 | 0 | 10 | CDAE | null | CC[C@H](NC[C@@H]1CCC[C@@H](CN)O1)C(F)(F)F | true | CCC1CCCC(CCC(CC)C(C)(C)C)C1 | C1CCOCC1 | 254.296 | 59.7031 | 1.8133 | 3 | 2 |
CC(C)(C)[C@H]1CC[C@H]1NC(=O)C1(N)CCOCC1 | 2,320,146,062 | GJFSDHQEZWRTMC-WDEREUQCSA-N | 254.374 | 1.435 | 0 | 10 | CDAE | null | CC(C)(C)[C@H]1CC[C@H]1NC(=O)C1(N)CCOCC1 | true | CC(CC1CCC1C(C)(C)C)C1(C)CCCCC1 | O=C(NC1CCC1)C1CCOCC1 | 254.374 | 71.0811 | 1.4352 | 3 | 2 |
OC[C@]12CCC[C@@H]1CN(CC[C@@H]1CN3CCC1CC3)C2 | 2,159,403,456 | BTAIVRAPFPRGJS-BRWVUGGUSA-N | 278.44 | 1.813 | 0 | 10 | CDAE | null | OC[C@]12CCC[C@@H]1CN(CC[C@@H]1CN3CCC1CC3)C2 | true | CCC12CCCC1CC(CCC1CC3CCC1CC3)C2 | C1CC2CN(CCC3CN4CCC3CC4)CC2C1 | 278.44 | 80.5708 | 1.8127 | 3 | 1 |
Cc1nnccc1C(=O)N[C@@H](CNCCF)C1CCCC1 | 1,278,251,394 | NWHAMVCAIQAFKN-AWEZNQCLSA-N | 294.374 | 1.633 | 0 | 10 | CDAE | null | Cc1nnccc1C(=O)N[C@@H](CNCCF)C1CCCC1 | true | CCCCCC(CC(C)C1CCCCC1C)C1CCCC1 | O=C(NCC1CCCC1)c1ccnnc1 | 294.374 | 78.8259 | 1.63272 | 4 | 2 |
CCOC(=O)CC[C@@H](O)COCCC[C@H]1CCCN1 | 2,092,672,135 | BXQVTCNRIJZCSS-CHWSQXEVSA-N | 273.373 | 1.239 | 0 | 10 | CDAE | null | CCOC(=O)CC[C@@H](O)COCCC[C@H]1CCCN1 | true | CCCC(C)CCC(C)CCCCCC1CCCC1 | C1CCNC1 | 273.373 | 72.9515 | 1.2394 | 5 | 2 |
C[C@H]1[C@H](C)CCN1[C@]1(C(=O)O)CN[C@@H]1C(C)(C)C | 2,322,812,568 | TVPFXDRNRKYDFB-FBKDDSFISA-N | 254.374 | 1.558 | 0 | 10 | CDAE | null | C[C@@H]1CCN([C@]2(C(=O)O)CN[C@@H]2C(C)(C)C)[C@H]1C | false | CC1CCC(C2(C(C)C)CCC2C(C)(C)C)C1C | C1CCN(C2CNC2)C1 | 254.374 | 71.5615 | 1.558 | 3 | 2 |
O=C(O)[C@@]1(C2(O)C3CC4CC(C3)CC2C4)CCCNC1 | 2,164,834,012 | OSRZYZACPGMIDS-LZZSGRCPSA-N | 279.38 | 1.628 | 0 | 10 | CDAE | null | O=C(O)[C@@]1(C2(O)C3CC4CC(C3)CC2C4)CCCNC1 | true | CC(C)C1(C2(C)C3CC4CC(C3)CC2C4)CCCCC1 | C1CNCC(C2C3CC4CC(C3)CC2C4)C1 | 279.38 | 74.1673 | 1.628 | 3 | 3 |
Cc1nc(CN[C@@]2(C(=O)O)CCOC[C@H]2F)c(C)s1 | 2,348,948,501 | ZBSNKQQDSIOHEQ-PWSUYJOCSA-N | 288.344 | 1.431 | 0 | 10 | CDAE | null | Cc1nc(CN[C@@]2(C(=O)O)CCOC[C@H]2F)c(C)s1 | true | CC1CC(C)C(CCC2(C(C)C)CCCCC2C)C1 | c1nc(CNC2CCOCC2)cs1 | 288.344 | 69.1265 | 1.43134 | 5 | 2 |
CCC[C@H](NC)C(=O)N[C@@H]1C[C@H]2C[C@@H]1C[C@]2(C)O | 2,310,035,754 | PMEVNCVEBFCYGV-DIACKHNESA-N | 254.374 | 1.04 | 0 | 10 | CDAE | null | CCC[C@H](NC)C(=O)N[C@@H]1C[C@H]2C[C@@H]1C[C@]2(C)O | true | CCCC(CC)C(C)CC1CC2CC1CC2(C)C | C1CC2CCC1C2 | 254.374 | 71.1412 | 1.0402 | 3 | 3 |
COC(=O)C[C@H]1C[C@H](N)CN(Cc2ccccc2F)C1 | 108,196,202 | BUNKATBCLLMMLP-YPMHNXCESA-N | 280.343 | 1.538 | 0 | 10 | CDAE | null | COC(=O)C[C@H]1C[C@H](N)CN(Cc2ccccc2F)C1 | true | CCC(C)CC1CC(C)CC(CC2CCCCC2C)C1 | c1ccc(CN2CCCCC2)cc1 | 280.343 | 74.3924 | 1.538 | 4 | 1 |
CCOC(=O)/C=C\CN1CC[C@](CO)(C(F)(F)F)C1 | 931,751,334 | CIEZUGYZBIKZNE-BYCRGOAPSA-N | 281.274 | 1.352 | 0 | 10 | CDAE | null | CCOC(=O)/C=C\CN1CC[C@](CO)(C(F)(F)F)C1 | true | CCCC(C)CCCC1CCC(CC)(C(C)(C)C)C1 | C1CCNC1 | 281.274 | 62.4038 | 1.3524 | 4 | 1 |
CN(C)CC[C@@H]1CCCN1C(=O)c1cc(F)cnc1N | 701,435,284 | VOMDWMWEVRGYFW-NSHDSACASA-N | 280.347 | 1.359 | 0 | 10 | CDAE | null | CN(C)CC[C@@H]1CCCN1C(=O)c1cc(F)cnc1N | true | CC(C)CCC1CCCC1C(C)C1CC(C)CCC1C | O=C(c1cccnc1)N1CCCC1 | 280.347 | 75.8369 | 1.3592 | 4 | 1 |
COC[C@@H]1[C@@H]2CCN(C(=O)C[C@@H]3CC(F)(F)CN3)C[C@H]21 | 2,200,650,001 | JKBTYAOLTJXZGT-DDHJBXDOSA-N | 288.338 | 1.115 | 0 | 10 | CDAE | null | COC[C@@H]1[C@@H]2CCN(C(=O)C[C@@H]3CC(F)(F)CN3)C[C@H]21 | true | CCCC1C2CCC(C(C)CC3CCC(C)(C)C3)CC12 | O=C(CC1CCCN1)N1CCC2CC2C1 | 288.338 | 69.5147 | 1.1146 | 3 | 1 |
Cc1ncc(CN[C@H](C)[C@@H](C)NC(=O)Cc2ccoc2)o1 | 1,485,137,818 | NIIVNYLWCHUKGH-GHMZBOCLSA-N | 291.351 | 1.802 | 0 | 10 | CDAE | null | Cc1ncc(CN[C@H](C)[C@@H](C)NC(=O)Cc2ccoc2)o1 | true | CC1CCC(CCC(C)C(C)CC(C)CC2CCCC2)C1 | O=C(Cc1ccoc1)NCCNCc1cnco1 | 291.351 | 77.5584 | 1.80152 | 5 | 2 |
CO[C@]1(C)CCN(C(=O)[C@]23CCC[C@@H]2CNC3)C1 | 701,989,167 | SXNYFZPIMNZPTE-BNOWGMLFSA-N | 252.358 | 1.014 | 0 | 10 | CDAE | null | CO[C@]1(C)CCN(C(=O)[C@]23CCC[C@@H]2CNC3)C1 | true | CCC1(C)CCC(C(C)C23CCCC2CCC3)C1 | O=C(N1CCCC1)C12CCCC1CNC2 | 252.358 | 69.2547 | 1.0135 | 3 | 1 |
CN(CC1(O)CCC1)c1cnn(Cc2ccccc2)c(=O)c1 | 353,290,078 | GELHKYDNHVODSS-UHFFFAOYSA-N | 299.374 | 1.643 | 0 | 10 | CDAE | null | CN(CC1(O)CCC1)c1cnn(Cc2ccccc2)c(=O)c1 | true | CC1CC(C(C)CC2(C)CCC2)CCC1CC1CCCCC1 | O=c1cc(NCC2CCC2)cnn1Cc1ccccc1 | 299.374 | 86.1118 | 1.6428 | 5 | 1 |
CCc1nc(O)cc(N2C[C@@H](CO)[C@@H](CC)C2)n1 | 2,084,897,598 | GVWFHGJMFVWXAJ-UWVGGRQHSA-N | 251.33 | 1.199 | 0 | 10 | CDAE | null | CCc1nc(O)cc(N2C[C@@H](CO)[C@@H](CC)C2)n1 | true | CCC1CC(C)CC(C2CC(CC)C(CC)C2)C1 | c1cc(N2CCCC2)ncn1 | 251.33 | 69.6446 | 1.1993 | 5 | 2 |
CC1(C)CNCC[C@]1(N[C@H]1CCCC[C@@H]1F)C(=O)O | 2,346,588,610 | GEEFLYNPMXKDNJ-MJVIPROJSA-N | 272.364 | 1.7 | 0 | 10 | CDAE | null | CC1(C)CNCC[C@]1(N[C@H]1CCCC[C@@H]1F)C(=O)O | true | CC1CCCCC1CC1(C(C)C)CCCCC1(C)C | C1CCC(NC2CCNCC2)CC1 | 272.364 | 71.9222 | 1.6996 | 3 | 3 |
C[C@@]1(c2ccccc2OC(F)F)OC[C@H](CN)O1 | 166,780,804 | FZZLIVJKYVCNEM-QPUJVOFHSA-N | 259.252 | 1.835 | 0 | 10 | CDAE | null | C[C@@]1(c2ccccc2OC(F)F)OC[C@H](CN)O1 | true | CCC1CCC(C)(C2CCCCC2CC(C)C)C1 | c1ccc(C2OCCO2)cc1 | 259.252 | 60.3054 | 1.8348 | 4 | 1 |
COC1CC([C@H](NN)c2cc3c(cn2)CCCC3)C1 | 2,342,617,344 | BSCILYKIVUKLAR-PIMMBPRGSA-N | 261.369 | 1.89 | 0 | 10 | CDAE | null | COC1CC([C@H](NN)c2cc3c(cn2)CCCC3)C1 | true | CCC1CC(C(CC)C2CCC3CCCCC3C2)C1 | c1nc(CC2CCC2)cc2c1CCCC2 | 261.369 | 74.4641 | 1.8898 | 4 | 2 |
CC1=C[C@H](NC(=O)N2CCC[C@@H]3[C@@H](C(=O)O)[C@@H]32)CCC1 | 2,175,706,083 | GNHLXDXQWTUHDD-FDYHWXHSSA-N | 278.352 | 1.99 | 0 | 10 | CDAE | null | CC1=C[C@H](NC(=O)N2CCC[C@@H]3[C@@H](C(=O)O)[C@@H]32)CCC1 | true | CC1CCCC(CC(C)C2CCCC3C(C(C)C)C23)C1 | O=C(NC1C=CCCC1)N1CCCC2CC21 | 278.352 | 74.2715 | 1.9898 | 2 | 2 |
Clc1ccc(OC[C@@H]2CC[C@@H]3CNC[C@@H]3O2)nn1 | 2,260,660,799 | GXHOEDMUQCQGMH-UTLUCORTSA-N | 269.732 | 1.276 | 0 | 10 | CDAE | null | Clc1ccc(OC[C@@H]2CC[C@@H]3CNC[C@@H]3O2)nn1 | true | CC1CCC(CCC2CCC3CCCC3C2)CC1 | c1cnnc(OCC2CCC3CNCC3O2)c1 | 269.732 | 66.7917 | 1.2758 | 5 | 1 |
CNC(=O)NC[C@@H]1CCCN(CCC2(C)CC2)C1 | 2,059,242,064 | XXXWDBRCCITDQV-LBPRGKRZSA-N | 253.39 | 1.818 | 0 | 10 | CDAE | null | CNC(=O)NC[C@@H]1CCCN(CCC2(C)CC2)C1 | true | CCC(C)CCC1CCCC(CCC2(C)CC2)C1 | C1CCN(CCC2CC2)CC1 | 253.39 | 73.5804 | 1.8176 | 2 | 2 |
O=C(c1cc(Br)co1)N1CCO[C@@H]2C[C@@H]21 | 655,087,705 | HDEPIPPRIHFTEW-JGVFFNPUSA-N | 272.098 | 1.655 | 0 | 10 | CDAE | null | O=C(c1cc(Br)co1)N1CCO[C@@H]2C[C@@H]21 | true | CC1CCC(C(C)C2CCCC3CC32)C1 | O=C(c1ccco1)N1CCOC2CC21 | 272.098 | 55.5895 | 1.6554 | 3 | 0 |
CS[C@@H]1CN([C@H](C)CCC(=O)O)C[C@H]1N(C)C | 2,004,053,013 | KKVHSEKXEYHFRD-GMTAPVOTSA-N | 260.403 | 1.217 | 0 | 10 | CDAE | null | CS[C@@H]1CN([C@H](C)CCC(=O)O)C[C@H]1N(C)C | true | CCC1CC(C(C)CCC(C)C)CC1C(C)C | C1CCNC1 | 260.403 | 72.6828 | 1.2171 | 4 | 1 |
Cc1cnn(C)c1C(=O)NCC1(CO)CC(C)(C)C1 | 1,965,097,593 | RATFLACOSAWIHH-UHFFFAOYSA-N | 265.357 | 1.257 | 0 | 10 | CDAE | null | Cc1cnn(C)c1C(=O)NCC1(CO)CC(C)(C)C1 | true | CCC1(CCC(C)C2C(C)CCC2C)CC(C)(C)C1 | O=C(NCC1CCC1)c1ccn[nH]1 | 265.357 | 72.812 | 1.25702 | 4 | 2 |
CN1CCC[C@H](c2noc([C@H](F)C3CNC3)n2)C1 | 2,048,014,346 | VZJJMSPCUHTUSS-WCBMZHEXSA-N | 254.309 | 1.109 | 0 | 10 | CDAE | null | CN1CCC[C@H](c2noc([C@H](F)C3CNC3)n2)C1 | true | CC1CCCC(C2CCC(C(C)C3CCC3)C2)C1 | C1CNCC(c2noc(CC3CNC3)n2)C1 | 254.309 | 63.9787 | 1.1088 | 5 | 1 |
COc1ccc(CNC[C@H]2C[C@@H]2OC)c(OC)c1OC | 2,188,221,523 | PHJBKZOSXIZMHX-YPMHNXCESA-N | 281.352 | 1.837 | 0 | 10 | CDAE | null | COc1ccc(CNC[C@H]2C[C@@H]2OC)c(OC)c1OC | true | CCC1CC1CCCC1CCC(CC)C(CC)C1CC | c1ccc(CNCC2CC2)cc1 | 281.352 | 76.7087 | 1.8369 | 5 | 1 |
C[C@H](N)CC(=O)N(C)Cc1cncc(Br)c1 | 703,051,864 | FAQQJNVAMVQJST-QMMMGPOBSA-N | 286.173 | 1.54 | 0 | 10 | CDAE | null | C[C@H](N)CC(=O)N(C)Cc1cncc(Br)c1 | true | CC(C)CC(C)C(C)CC1CCCC(C)C1 | c1ccncc1 | 286.173 | 66.6774 | 1.5398 | 3 | 1 |
COC1(C(=O)NCC(C)(C)CCO)CC(CF)C1 | 2,255,071,434 | YLBCRAFQEUAAFM-UHFFFAOYSA-N | 261.337 | 1.276 | 0 | 10 | CDAE | null | COC1(C(=O)NCC(C)(C)CCO)CC(CF)C1 | true | CCCC(C)(C)CCC(C)C1(CC)CC(CC)C1 | C1CCC1 | 261.337 | 66.9325 | 1.2759 | 3 | 2 |
COC[C@@](C)(CC(=O)O)N=c1cnc2c([nH]1)CCCC2 | 2,157,950,398 | PGRBYPCQSQQVFX-CQSZACIVSA-N | 279.34 | 1.069 | 0 | 10 | CDAE | null | COC[C@@](C)(CC(=O)O)N=c1cnc2c([nH]1)CCCC2 | true | CCCC(C)(CC(C)C)CC1CCC2CCCCC2C1 | N=c1cnc2c([nH]1)CCCC2 | 279.34 | 73.3265 | 1.069 | 4 | 2 |
O=C(O)[C@@H](Cc1cccc(F)c1)c1cncc2nnnn12 | 129,130,608 | MUHAPAWMEWYLSY-JTQLQIEISA-N | 287.254 | 1.069 | 0 | 10 | CDAE | null | O=C(O)[C@@H](Cc1cccc(F)c1)c1cncc2nnnn12 | true | CC1CCCC(CC(C(C)C)C2CCCC3CCCC32)C1 | c1ccc(CCc2cncc3nnnn23)cc1 | 287.254 | 69.0578 | 1.0693 | 6 | 1 |
C[C@H]1OCCN(C(=O)OC(C)(C)C)[C@H]1CC1(O)CC1 | 1,535,960,611 | MFJUWSGCBZVUOQ-MNOVXSKESA-N | 271.357 | 1.926 | 0 | 10 | CDAE | null | C[C@H]1OCCN(C(=O)OC(C)(C)C)[C@H]1CC1(O)CC1 | true | CC(CC(C)(C)C)C1CCCC(C)C1CC1(C)CC1 | C1COCC(CC2CC2)N1 | 271.357 | 70.9428 | 1.9258 | 4 | 1 |
C[C@H]1c2ccccc2OCCN1C[C@]1(C)CCNC1=O | 2,196,076,570 | MUKQRESYCZWCNV-LRDDRELGSA-N | 274.364 | 1.968 | 0 | 10 | CDAE | null | C[C@H]1c2ccccc2OCCN1C[C@]1(C)CCNC1=O | true | CC1C(CC2(C)CCCC2C)CCCC2CCCCC21 | O=C1NCCC1CN1CCOc2ccccc2C1 | 274.364 | 77.6587 | 1.9682 | 3 | 1 |
CC[C@H]1COC(C)(C)CN1C(=O)[C@@H](CC)C(N)=S | 403,897,137 | UAZVXVJVIBHQQE-UWVGGRQHSA-N | 272.414 | 1.715 | 0 | 10 | CDAE | null | CC[C@H](C(=O)N1CC(C)(C)OC[C@@H]1CC)C(N)=S | false | CCC1CCC(C)(C)CC1C(C)C(CC)C(C)C | C1COCCN1 | 272.414 | 76.3894 | 1.7147 | 3 | 1 |
C[C@H]1N(C)CC[C@]1(OCCN)c1c(F)ccc(F)c1F | 2,293,135,294 | NJAOITYKBXFPSA-YMTOWFKASA-N | 288.313 | 1.999 | 0 | 10 | CDAE | null | C[C@H]1N(C)CC[C@]1(OCCN)c1c(F)ccc(F)c1F | true | CCCCC1(C2C(C)CCC(C)C2C)CCC(C)C1C | c1ccc(C2CCNC2)cc1 | 288.313 | 69.7094 | 1.9985 | 3 | 1 |
CCN1CCC[C@@H]1CNC(=O)c1cnccc1C(=O)OC | 1,852,043,178 | QOARIKLGDOQKOV-LLVKDONJSA-N | 291.351 | 1.082 | 0 | 10 | CDAE | null | CCN1CCC[C@@H]1CNC(=O)c1cnccc1C(=O)OC | true | CCC(C)C1CCCCC1C(C)CCC1CCCC1CC | O=C(NCC1CCCN1)c1cccnc1 | 291.351 | 78.1787 | 1.0823 | 5 | 1 |
C[C@H](CC(=N)NO)NC1(c2nccs2)CCC1 | 2,306,845,931 | NYDDLAPWJDJJSO-MRVPVSSYSA-N | 254.359 | 1.847 | 0 | 10 | CDAE | null | C[C@H](CC(=N)NO)NC1(c2nccs2)CCC1 | true | CCC(C)CC(C)CC1(C2CCCC2)CCC1 | c1csc(C2CCC2)n1 | 254.359 | 67.5066 | 1.84657 | 5 | 4 |
CC(C)(C)OC(=O)NC[C@H]1C[C@H]1NCc1cnco1 | 1,973,246,846 | PKCKZZQCFGOCAM-MWLCHTKSSA-N | 267.329 | 1.677 | 0 | 10 | CDAE | null | CC(C)(C)OC(=O)NC[C@H]1C[C@H]1NCc1cnco1 | true | CC(CCC1CC1CCC1CCCC1)CC(C)(C)C | c1ncc(CNC2CC2)o1 | 267.329 | 69.4744 | 1.6774 | 5 | 2 |
CC[C@H]1CCCC[C@H]1CN(C)CC(=O)N1CCOCC1 | 628,120,331 | HXQAXKCDCVXFFT-GJZGRUSLSA-N | 282.428 | 1.993 | 0 | 10 | CDAE | null | CC[C@H]1CCCC[C@H]1CN(C)CC(=O)N1CCOCC1 | true | CCC1CCCCC1CC(C)CC(C)C1CCCCC1 | O=C(CNCC1CCCCC1)N1CCOCC1 | 282.428 | 80.635 | 1.9934 | 3 | 0 |
CCOCCn1c(O)c(C2CCCC2)c(O)nc1=O | 2,109,665,110 | CAEHTQXNCUAWGE-UHFFFAOYSA-N | 268.313 | 1.349 | 0 | 10 | CDAE | null | CCOCCn1c(O)c(C2CCCC2)c(O)nc1=O | true | CCCCCC1C(C)CC(C)C(C2CCCC2)C1C | O=c1ncc(C2CCCC2)c[nH]1 | 268.313 | 69.5286 | 1.3486 | 6 | 2 |
O=C(NCC[C@H](F)C(=O)O)NC1[C@H]2CCCCC[C@H]12 | 2,110,961,901 | NBTSRIHWTYAXCQ-GUBZILKMSA-N | 272.32 | 1.677 | 0 | 10 | CDAE | null | O=C(NCC[C@H](F)C(=O)O)NC1[C@H]2CCCCC[C@H]12 | true | CC(CCCC(C)C(C)C)CC1C2CCCCCC21 | C1CCC2CC2CC1 | 272.32 | 67.5362 | 1.6771 | 2 | 3 |
C[C@H](F)[C@@H](NC(=O)N1CC[C@H]2CCCC[C@@H]21)C(=O)O | 2,133,527,848 | LXACOXIFXMIINW-ZRUFSTJUSA-N | 272.32 | 1.772 | 0 | 10 | CDAE | null | C[C@H](F)[C@@H](NC(=O)N1CC[C@H]2CCCC[C@@H]21)C(=O)O | true | CC(C)C(CC(C)C1CCC2CCCCC21)C(C)C | C1CCC2NCCC2C1 | 272.32 | 67.5945 | 1.7717 | 2 | 2 |
CCn1cnnc1[C@H](NC)[C@](C)(O)CCSC | 2,301,804,721 | MEQXLCHMMVTBJR-GXSJLCMTSA-N | 258.391 | 1.063 | 0 | 10 | CDAE | null | CCn1cnnc1[C@H](NC)[C@](C)(O)CCSC | true | CCCCC(C)(C)C(CC)C1CCCC1CC | c1nnc[nH]1 | 258.391 | 71.1195 | 1.0626 | 6 | 2 |
N=C(N)c1cccc(CN2CCC[C@H](OC(F)F)C2)n1 | 2,235,682,868 | CXFIJIOWPQYKQV-JTQLQIEISA-N | 284.31 | 1.569 | 0 | 10 | CDAE | null | N=C(N)c1cccc(CN2CCC[C@H](OC(F)F)C2)n1 | true | CC(C)CC1CCCC(CC2CCCC(C(C)C)C2)C1 | c1ccc(CN2CCCCC2)nc1 | 284.31 | 70.6411 | 1.56927 | 4 | 2 |
CCCc1nc([C@H](NN)c2cnn(C)c2OC)cs1 | 2,132,338,175 | LXMGXRGWEKFDFR-LLVKDONJSA-N | 281.385 | 1.39 | 0 | 10 | CDAE | null | CCCc1nc([C@H](NN)c2cnn(C)c2OC)cs1 | true | CCCC1CCC(C(CC)C2CCC(C)C2CC)C1 | c1nc(Cc2cn[nH]c2)cs1 | 281.385 | 75.0351 | 1.3904 | 7 | 2 |
CCCN1C[C@H](O)[C@H](N2CCc3c(N)cccc32)C1 | 2,100,730,076 | IDNXINHDKHECNE-CABCVRRESA-N | 261.369 | 1.086 | 0 | 10 | CDAE | null | CCCN1C[C@@H](N2CCc3c(N)cccc32)[C@@H](O)C1 | false | CCCC1CC(C)C(C2CCC3C(C)CCCC32)C1 | c1ccc2c(c1)CCN2C1CCNC1 | 261.369 | 78.4302 | 1.0864 | 4 | 2 |
CC[C@@H]1CCCC[C@H]1OCCOC(=O)[C@H]1COCCO1 | 770,931,880 | FXGTWZNUYMTFBV-MGPQQGTHSA-N | 286.368 | 1.93 | 0 | 10 | CDAE | null | CC[C@@H]1CCCC[C@H]1OCCOC(=O)[C@H]1COCCO1 | true | CCC1CCCCC1CCCCC(C)C1CCCCC1 | O=C(OCCOC1CCCCC1)C1COCCO1 | 286.368 | 73.507 | 1.9304 | 5 | 0 |
Cc1nsc(C(=O)NC[C@H]2CCCC[C@H]2C(=O)O)c1N | 2,150,307,519 | PTLDOHUAJIAMQW-RKDXNWHRSA-N | 297.38 | 1.655 | 0 | 10 | CDAE | null | Cc1nsc(C(=O)NC[C@H]2CCCC[C@H]2C(=O)O)c1N | true | CC(C)C1CCCCC1CCC(C)C1CCC(C)C1C | O=C(NCC1CCCCC1)c1ccns1 | 297.38 | 76.6804 | 1.65452 | 5 | 3 |
C[C@H]1C[C@H](CO)CCN1CCN1CCC(F)(F)CC1 | 2,115,833,971 | WTZUXTQPADXFNE-QWHCGFSZSA-N | 276.371 | 1.81 | 0 | 10 | CDAE | null | C[C@H]1C[C@H](CO)CCN1CCN1CCC(F)(F)CC1 | true | CCC1CCC(CCC2CCC(C)(C)CC2)C(C)C1 | C1CCN(CCN2CCCCC2)CC1 | 276.371 | 71.4658 | 1.8103 | 3 | 1 |
C[C@@H]1CNC[C@H](Oc2cncc(Br)n2)C1 | 1,962,384,344 | JYSFSSGWBJUWQN-JGVFFNPUSA-N | 272.146 | 1.616 | 0 | 10 | CDAE | null | C[C@@H]1CNC[C@H](Oc2cncc(Br)n2)C1 | true | CC1CCCC(CC2CCCC(C)C2)C1 | c1cnc(OC2CCCNC2)cn1 | 272.146 | 60.7987 | 1.6159 | 4 | 1 |
CC(C)Oc1cc([C@]2(O)CCN[C@@H]3CC[C@@H]32)ncn1 | 2,121,254,441 | UESGWEVWTUXAOL-WDMOLILDSA-N | 263.341 | 1.223 | 0 | 10 | CDAE | null | CC(C)Oc1cc([C@]2(O)CCN[C@@H]3CC[C@@H]32)ncn1 | true | CC(C)CC1CCCC(C2(C)CCCC3CCC32)C1 | c1cc(C2CCNC3CCC32)ncn1 | 263.341 | 70.8245 | 1.2233 | 5 | 2 |
CC[C@@](C)(CC(=O)N1CC[C@](C)(OC)C1)C(=O)O | 2,058,838,980 | APFKHJSRLCQTKV-STQMWFEESA-N | 257.33 | 1.515 | 0 | 10 | CDAE | null | CC[C@@](C)(CC(=O)N1CC[C@](C)(OC)C1)C(=O)O | true | CCC1(C)CCC(C(C)CC(C)(CC)C(C)C)C1 | C1CCNC1 | 257.33 | 67.2618 | 1.5148 | 3 | 1 |
CCCCC[C@H](C)NC(=O)NC[C@@](C)(CO)OC | 847,263,633 | LVPNRUNKPVSDGS-AAEUAGOBSA-N | 260.378 | 1.652 | 0 | 10 | CDAE | null | CCCCC[C@H](C)NC(=O)NC[C@@](C)(CO)OC | true | CCCCCC(C)CC(C)CCC(C)(CC)CC | 260.378 | 72.6382 | 1.6518 | 3 | 3 | |
C[C@@H]1CNC(C)(C)CN1c1ccc(N)cc1S(C)(=O)=O | 2,191,852,607 | ROCCLFFNDXWFCD-SNVBAGLBSA-N | 297.424 | 1.249 | 0 | 10 | CDAE | null | C[C@@H]1CNC(C)(C)CN1c1ccc(N)cc1S(C)(=O)=O | true | CC1CCC(C2CC(C)(C)CCC2C)C(C(C)(C)C)C1 | c1ccc(N2CCNCC2)cc1 | 297.424 | 82.8539 | 1.249 | 5 | 2 |
CC(C)CN(CCN(C)C)CC12CC(N)(C1)[C@H](C)O2 | 2,266,032,318 | GLQQGEIDFNGXPV-NFOMZHRRSA-N | 269.433 | 1.155 | 0 | 10 | CDAE | null | CC(C)CN(CCN(C)C)CC12CC(N)(C1)[C@H](C)O2 | true | CC(C)CCC(CC(C)C)CC12CC(C)C(C)(C1)C2 | C1OC2CC1C2 | 269.433 | 79.2624 | 1.1548 | 4 | 1 |
CSCCCC(=O)N1CCC([C@@H](C)CO)CC1 | 593,831,510 | WGYYCUKMPUNZEL-NSHDSACASA-N | 259.415 | 1.997 | 0 | 10 | CDAE | null | CSCCCC(=O)N1CCC([C@@H](C)CO)CC1 | true | CCCCCC(C)C1CCC(C(C)CC)CC1 | C1CCNCC1 | 259.415 | 73.1698 | 1.9966 | 3 | 1 |
Nc1c(Cl)cccc1C(=O)N1CCC[C@H]1CO | 157,553,140 | QAHUHOXYLNUNRL-QMMMGPOBSA-N | 254.717 | 1.519 | 0 | 10 | CDAE | null | Nc1c(Cl)cccc1C(=O)N1CCC[C@H]1CO | true | CCC1CCCC1C(C)C1CCCC(C)C1C | O=C(c1ccccc1)N1CCCC1 | 254.717 | 67.0087 | 1.5191 | 3 | 2 |
CNCc1c(N2CC(CC(N)=O)C2)ccc(F)c1Cl | 705,775,228 | CXSDILIYSKPGHS-UHFFFAOYSA-N | 285.75 | 1.51 | 0 | 10 | CDAE | null | CNCc1c(N2CC(CC(N)=O)C2)ccc(F)c1Cl | true | CCCC1C(C)C(C)CCC1C1CC(CC(C)C)C1 | c1ccc(N2CCC2)cc1 | 285.75 | 73.6881 | 1.5101 | 3 | 2 |
CO[C@@H]1CN(c2ccc(C)cc2CO)[C@H]2COC[C@H]12 | 2,102,132,457 | BCZKFMRTVDUIBX-AEGPPILISA-N | 263.337 | 1.337 | 0 | 10 | CDAE | null | CO[C@@H]1CN(c2ccc(C)cc2CO)[C@H]2COC[C@H]12 | true | CCC1CC(C2CCC(C)CC2CC)C2CCCC12 | c1ccc(N2CCC3COCC32)cc1 | 263.337 | 73.3418 | 1.33732 | 4 | 1 |
O=C(c1cnn(CC2CCC2)c1)[C@@]12CC[C@H]1CNC2 | 2,099,720,873 | HWIOBNNMDSSRHS-DZGCQCFKSA-N | 259.353 | 1.866 | 0 | 10 | CDAE | null | O=C(c1cnn(CC2CCC2)c1)[C@@]12CC[C@H]1CNC2 | true | CC(C1CCC(CC2CCC2)C1)C12CCCC1CC2 | O=C(c1cnn(CC2CCC2)c1)C12CCC1CNC2 | 259.353 | 71.9252 | 1.8655 | 4 | 1 |
CC(=O)NCC1[C@@H]2CN(CCCOCC(F)(F)F)C[C@@H]12 | 1,700,576,079 | LJFPSVSPQQXYCB-RYUDHWBXSA-N | 294.317 | 1.269 | 0 | 10 | CDAE | null | CC(=O)NCC1[C@@H]2CN(CCCOCC(F)(F)F)C[C@@H]12 | true | CC(C)CCC1C2CC(CCCCCC(C)(C)C)CC12 | C1NCC2CC12 | 294.317 | 67.0847 | 1.2693 | 3 | 1 |
CCCN(Cc1ccco1)[C@H](CN)CC(=O)N(C)C | 2,113,668,960 | DXPCDNARLPEVES-LBPRGKRZSA-N | 267.373 | 1.297 | 0 | 10 | CDAE | null | CCCN(Cc1ccco1)[C@H](CN)CC(=O)N(C)C | true | CCCC(CC1CCCC1)C(CC)CC(C)C(C)C | c1ccoc1 | 267.373 | 75.5624 | 1.2972 | 4 | 1 |
O=C(c1ncoc1[C@H]1CCCO1)N1CCOC2(CCC2)C1 | 127,962,782 | FFVJSUCYPBOAJY-LLVKDONJSA-N | 292.335 | 1.921 | 0 | 10 | CDAE | null | O=C(c1ncoc1[C@H]1CCCO1)N1CCOC2(CCC2)C1 | true | CC(C1CCCC2(CCC2)C1)C1CCCC1C1CCCC1 | O=C(c1ncoc1C1CCCO1)N1CCOC2(CCC2)C1 | 292.335 | 72.8675 | 1.9212 | 5 | 0 |
CO[C@H]1CCCC[C@@]1(OC[C@]12C[C@H](CO1)C2)C(=O)O | 2,273,636,966 | NXWZBWKJRWECGZ-VTPLQMEGSA-N | 270.325 | 1.594 | 0 | 10 | CDAE | null | CO[C@H]1CCCC[C@@]1(OC[C@]12C[C@H](CO1)C2)C(=O)O | true | CCC1CCCCC1(CCC12CCC(C1)C2)C(C)C | C1CCC(OCC23CC(CO2)C3)CC1 | 270.325 | 66.9908 | 1.5944 | 4 | 1 |
C[C@@H]1CN(S(=O)(=O)C=Cc2ccccc2)C[C@@H]1N | 1,912,061,843 | DETJMZLCFVIFGQ-YPMHNXCESA-N | 266.366 | 1.266 | 0 | 10 | CDAE | null | C[C@@H]1CN(S(=O)(=O)C=Cc2ccccc2)C[C@@H]1N | true | CC1CC(C(C)(C)CCC2CCCCC2)CC1C | O=S(=O)(C=Cc1ccccc1)N1CCCC1 | 266.366 | 73.1082 | 1.2661 | 3 | 1 |
C[C@H]1NCC[C@]1(C[C@H]1CC[C@@H](F)C1)OCC(=O)O | 2,262,229,199 | PPBZTYKAJUAANF-LSCVPOLPSA-N | 259.321 | 1.737 | 0 | 10 | CDAE | null | C[C@H]1NCC[C@]1(C[C@H]1CC[C@@H](F)C1)OCC(=O)O | true | CC(C)CCC1(CC2CCC(C)C2)CCCC1C | C1CCC(CC2CCNC2)C1 | 259.321 | 65.2545 | 1.7365 | 3 | 2 |
CC(C)CNC(=O)CN1CC(N2CCC[C@H](C)C2)C1 | 1,883,380,811 | WZZLUICSEGGUNW-ZDUSSCGKSA-N | 267.417 | 1.175 | 0 | 10 | CDAE | null | CC(C)CNC(=O)CN1CC(N2CCC[C@H](C)C2)C1 | true | CC(C)CCC(C)CC1CC(C2CCCC(C)C2)C1 | C1CCN(C2CNC2)CC1 | 267.417 | 78.0467 | 1.1747 | 3 | 1 |
CC[C@@](OCCN)(c1cc(C)ncn1)[C@H]1CCOC1 | 2,276,805,829 | YXXIIIZHSCSUPD-JSGCOSHPSA-N | 265.357 | 1.402 | 0 | 10 | CDAE | null | CC[C@@](OCCN)(c1cc(C)ncn1)[C@H]1CCOC1 | true | CCCCC(CC)(C1CCCC1)C1CCCC(C)C1 | c1cc(CC2CCOC2)ncn1 | 265.357 | 72.6704 | 1.40212 | 5 | 1 |
N=c1[nH]c(C[C@H](O)c2ncnc3scnc23)cs1 | 2,068,891,913 | JYYYPPUTAHOVFR-LURJTMIESA-N | 279.35 | 1.231 | 0 | 10 | CDAE | null | N=c1[nH]c(C[C@H](O)c2ncnc3scnc23)cs1 | true | CC1CCC(CC(C)C2CCCC3CCCC32)C1 | N=c1[nH]c(CCc2ncnc3scnc23)cs1 | 279.35 | 68.3982 | 1.23147 | 7 | 3 |
CC(=O)CCC(=O)N1CCc2ccnc(N(C)C)c2C1 | 1,772,476,605 | SXUWZVNQHCZIAX-UHFFFAOYSA-N | 275.352 | 1.402 | 0 | 10 | CDAE | null | CC(=O)CCC(=O)N1CCc2ccnc(N(C)C)c2C1 | true | CC(C)CCC(C)C1CCC2CCCC(C(C)C)C2C1 | c1cc2c(cn1)CNCC2 | 275.352 | 77.6 | 1.4015 | 4 | 0 |
CCOC(=O)CCC(=O)N[C@@H](CO)[C@@H]1CC=CCC1 | 1,885,068,459 | FSCFJILJXQDEBO-NEPJUHHUSA-N | 269.341 | 1.163 | 0 | 10 | CDAE | null | CCOC(=O)CCC(=O)N[C@@H](CO)[C@@H]1CC=CCC1 | true | CCCC(C)CCC(C)CC(CC)C1CCCCC1 | C1=CCCCC1 | 269.341 | 71.3645 | 1.1631 | 4 | 2 |
CN(CCCC[C@@](C)(N)C(N)=O)[C@@H]1C[C@@H]2C[C@@H]2C1 | 2,222,652,447 | FRGPWRUWERIWFH-OWTLIXCDSA-N | 253.39 | 1.09 | 0 | 10 | CDAE | null | CN(CCCC[C@@](C)(N)C(N)=O)[C@H]1C[C@H]2C[C@H]2C1 | false | CC(CCCCC(C)(C)C(C)C)C1CC2CC2C1 | C1CC2CC2C1 | 253.39 | 72.8868 | 1.0897 | 3 | 2 |
CN1C[C@@H](Cc2cc(F)c(F)cc2F)NCC1=O | 1,951,823,509 | WMXMUDZCRSBBHE-MRVPVSSYSA-N | 258.243 | 1.077 | 0 | 10 | CDAE | null | CN1C[C@@H](Cc2cc(F)c(F)cc2F)NCC1=O | true | CC1CCC(CC2CC(C)C(C)CC2C)CC1C | O=C1CNC(Cc2ccccc2)CN1 | 258.243 | 59.4477 | 1.0766 | 2 | 1 |
Cn1ncc(Cl)c1C(=O)[C@](C)(O)c1cnsc1 | 1,943,973,000 | PACQDNPTMRMQHU-SNVBAGLBSA-N | 271.729 | 1.62 | 0 | 10 | CDAE | null | Cn1ncc(Cl)c1C(=O)[C@](C)(O)c1cnsc1 | true | CC1CCC(C)C1C(C)C(C)(C)C1CCCC1 | O=C(Cc1cnsc1)c1ccn[nH]1 | 271.729 | 64.2333 | 1.6204 | 6 | 1 |
CCCNS(=O)(=O)N(C)[C@@H](CC)[C@H](C)CN(C)C | 2,260,310,986 | POJIGXJYKJLNDI-NEPJUHHUSA-N | 279.45 | 1.139 | 0 | 10 | CDAE | null | CCCNS(=O)(=O)N(C)[C@@H](CC)[C@H](C)CN(C)C | true | CCCCC(C)(C)C(C)C(CC)C(C)CC(C)C | 279.45 | 76.7735 | 1.1389 | 3 | 1 | |
CCCN[C@@H](C)CNC(=O)C1CCC(OC)CC1 | 1,731,616,776 | UVLTXNSEPWOJRR-HIFPTAJRSA-N | 256.39 | 1.696 | 0 | 10 | CDAE | null | CCCN[C@@H](C)CNC(=O)C1CCC(OC)CC1 | true | CCCCC(C)CCC(C)C1CCC(CC)CC1 | C1CCCCC1 | 256.39 | 73.5204 | 1.6959 | 3 | 2 |
COc1cscc1C(=O)N[C@](C)(C(=O)O)C(F)(F)F | 2,100,077,263 | DKXZPTDVVNNCTE-SECBINFHSA-N | 297.254 | 1.892 | 0 | 10 | CDAE | null | COc1cscc1C(=O)N[C@](C)(C(=O)O)C(F)(F)F | true | CCC1CCCC1C(C)CC(C)(C(C)C)C(C)(C)C | c1ccsc1 | 297.254 | 60.433 | 1.8921 | 4 | 2 |
CCCCN1CC(=O)N[C@@H]1c1cn(-c2ccncc2)nc1C | 342,242,618 | IERWGLLIDKBZAT-INIZCTEOSA-N | 299.378 | 1.806 | 0 | 10 | CDAE | null | CCCCN1CC(=O)N[C@@H]1c1cn(-c2ccncc2)nc1C | true | CCCCC1CC(C)CC1C1CC(C2CCCCC2)CC1C | O=C1CNC(c2cnn(-c3ccncc3)c2)N1 | 299.378 | 83.4607 | 1.80622 | 5 | 1 |
CCCSC[C@@H](N)C(=O)N1CCC[C@@H](C)[C@@H]1CCO | 2,101,642,301 | VYCCPILVUPKLBH-UPJWGTAASA-N | 288.457 | 1.466 | 0 | 10 | CDAE | null | CCCSC[C@@H](N)C(=O)N1CCC[C@@H](C)[C@@H]1CCO | true | CCCCCC(C)C(C)C1CCCC(C)C1CCC | C1CCNCC1 | 288.457 | 81.1932 | 1.4664 | 4 | 2 |
CC[C@@H](N=c1[nH]c(=N)[nH]c2c1CCC2)[C@H]1CCCOC1 | 2,158,261,476 | HAWILTIEZQGKIQ-CMPLNLGQSA-N | 276.384 | 1.417 | 0 | 10 | CDAE | null | CC[C@@H](N=c1[nH]c(=N)[nH]c2c1CCC2)[C@H]1CCCOC1 | true | CCC(CC1CC(C)CC2CCCC21)C1CCCCC1 | N=c1[nH]c2c(c(=NCC3CCCOC3)[nH]1)CCC2 | 276.384 | 76.2081 | 1.41687 | 3 | 3 |
O=C(c1ccnc(S)n1)N1CC[C@@H]2C[C@@H](O)CC[C@H]21 | 2,340,567,383 | DMBHKQBKPPIPNQ-WCABBAIRSA-N | 279.365 | 1.141 | 0 | 10 | CDAE | null | O=C(c1ccnc(S)n1)N1CC[C@@H]2C[C@@H](O)CC[C@H]21 | true | CC1CCCC(C(C)C2CCC3CC(C)CCC32)C1 | O=C(c1ccncn1)N1CCC2CCCCC21 | 279.365 | 72.0733 | 1.1408 | 5 | 2 |
CN(CCC1OCCCO1)Cc1cccnc1O | 2,260,052,336 | PPGVEIXGJRBCKZ-UHFFFAOYSA-N | 252.314 | 1.372 | 0 | 10 | CDAE | null | CN(CCC1OCCCO1)Cc1cccnc1O | true | CC(CCC1CCCCC1)CC1CCCCC1C | c1cncc(CNCCC2OCCCO2)c1 | 252.314 | 67.1618 | 1.3721 | 5 | 1 |
O=C(NC[C@@H]1CCC[C@H]2C[C@@H]21)c1ccnc2ccnn12 | 628,087,659 | CJJKDKRLRGYLIO-SRVKXCTJSA-N | 270.336 | 1.895 | 0 | 10 | CDAE | null | O=C(NC[C@@H]1CCC[C@H]2C[C@H]12)c1ccnc2ccnn12 | false | CC(CCC1CCCC2CC12)C1CCCC2CCCC21 | O=C(NCC1CCCC2CC12)c1ccnc2ccnn12 | 270.336 | 74.2582 | 1.8953 | 4 | 1 |
COCCOC1CCN(c2ccnc(O)c2)CC1 | 1,963,487,612 | WAJMIMBHOFLQIV-UHFFFAOYSA-N | 252.314 | 1.419 | 0 | 10 | CDAE | null | COCCOC1CCN(c2ccnc(O)c2)CC1 | true | CCCCCC1CCC(C2CCCC(C)C2)CC1 | c1cc(N2CCCCC2)ccn1 | 252.314 | 68.9648 | 1.419 | 5 | 1 |
CN(CC1CC(O)C1)C(=O)c1cccc(-c2ncn[nH]2)c1 | 135,401,186 | VWVVKBOOMANKCR-UHFFFAOYSA-N | 286.335 | 1.315 | 0 | 10 | CDAE | null | CN(CC1CC(O)C1)C(=O)c1cccc(-c2ncn[nH]2)c1 | true | CC1CC(CC(C)C(C)C2CCCC(C3CCCC3)C2)C1 | O=C(NCC1CCC1)c1cccc(-c2ncn[nH]2)c1 | 286.335 | 77.51 | 1.3146 | 4 | 2 |
CCC[C@@]1(O)CCCN(CCc2cccnc2N)C1 | 2,351,797,021 | JUJKBEKQDCUJML-OAHLLOKOSA-N | 263.385 | 1.833 | 0 | 10 | CDAE | null | CCC[C@@]1(O)CCCN(CCc2cccnc2N)C1 | true | CCCC1(C)CCCC(CCC2CCCCC2C)C1 | c1cncc(CCN2CCCCC2)c1 | 263.385 | 77.8852 | 1.8333 | 4 | 2 |
COc1cc(C(F)(F)F)[nH]c(=N[C@H](C)[C@H](C)N)n1 | 629,381,097 | ZXWHVJRAXFPKQC-NTSWFWBYSA-N | 264.251 | 1.074 | 0 | 10 | CDAE | null | COc1cc(C(F)(F)F)[nH]c(=N[C@H](C)[C@H](C)N)n1 | true | CCC1CC(CC(C)C(C)C)CC(C(C)(C)C)C1 | N=c1nccc[nH]1 | 264.251 | 58.8161 | 1.0735 | 4 | 2 |
CC1(C)[C@H](N)[C@@H]1C(=O)N[C@H]1CCN(Cc2ccccc2)C1 | 1,955,582,359 | DWMAQONBHMOLBB-RRFJBIMHSA-N | 287.407 | 1.36 | 0 | 10 | CDAE | null | CC1(C)[C@H](N)[C@@H]1C(=O)N[C@H]1CCN(Cc2ccccc2)C1 | true | CC(CC1CCC(CC2CCCCC2)C1)C1C(C)C1(C)C | O=C(NC1CCN(Cc2ccccc2)C1)C1CC1 | 287.407 | 83.5131 | 1.3604 | 3 | 2 |
O=C(O)C[C@H]1CN(C(=O)N2CCCC2)CC12CC2 | 2,261,053,437 | VDUREGVKGPUFKU-JTQLQIEISA-N | 252.314 | 1.389 | 0 | 10 | CDAE | null | O=C(O)C[C@H]1CN(C(=O)N2CCCC2)CC12CC2 | true | CC(C)CC1CC(C(C)C2CCCC2)CC12CC2 | O=C(N1CCCC1)N1CCC2(CC2)C1 | 252.314 | 65.1858 | 1.3889 | 2 | 1 |
NC[C@@H]1C[C@@](N[C@H]2CC[C@@H]3C[C@H]23)(C(=O)O)C12CCC2 | 2,351,372,670 | BSCFLQKLURWOCQ-JLPNCARGSA-N | 264.369 | 1.347 | 0 | 10 | CDAE | null | NC[C@@H]1C[C@@](N[C@H]2CC[C@@H]3C[C@@H]32)(C(=O)O)C12CCC2 | false | CCC1CC(CC2CCC3CC32)(C(C)C)C12CCC2 | C1CC2(C1)CCC2NC1CCC2CC21 | 264.369 | 71.5669 | 1.3468 | 3 | 3 |
COC(=O)[C@](C)(Nc1cccc(F)c1)c1ncnn1C | 2,153,283,685 | RZVKNMHUSFWMEV-CYBMUJFWSA-N | 278.287 | 1.455 | 0 | 10 | CDAE | null | COC(=O)[C@](C)(Nc1cccc(F)c1)c1ncnn1C | true | CCC(C)C(C)(CC1CCCC(C)C1)C1CCCC1C | c1ccc(NCc2ncn[nH]2)cc1 | 278.287 | 70.3937 | 1.4545 | 6 | 1 |
CCSC[C@@H](C)N(C)C(=O)N1CCC=C[C@H]1C(=O)O | 2,126,004,820 | GSSRTLVHISVQNJ-MNOVXSKESA-N | 286.397 | 1.895 | 0 | 10 | CDAE | null | CCSC[C@@H](C)N(C)C(=O)N1CCC=C[C@H]1C(=O)O | true | CCCCC(C)C(C)C(C)C1CCCCC1C(C)C | C1=CCNCC1 | 286.397 | 77.5068 | 1.8949 | 3 | 1 |
CCO[C@@H]1CCCC[C@H]1NC(=O)[C@]1(CC)CCCN1 | 2,105,791,180 | OCOQYMYHQOAPSM-NFAWXSAZSA-N | 268.401 | 1.983 | 0 | 10 | CDAE | null | CCO[C@@H]1CCCC[C@H]1NC(=O)[C@]1(CC)CCCN1 | true | CCCC1CCCCC1CC(C)C1(CC)CCCC1 | O=C(NC1CCCCC1)C1CCCN1 | 268.401 | 76.0714 | 1.9825 | 3 | 2 |
CCN(C)[C@@H]1CCN(C(=O)c2ccc3nc[nH]c3c2)C1 | 1,434,435,141 | RIVXBZXECFCMGC-GFCCVEGCSA-N | 272.352 | 1.729 | 0 | 10 | CDAE | null | CCN(C)[C@@H]1CCN(C(=O)c2ccc3nc[nH]c3c2)C1 | true | CCC(C)C1CCC(C(C)C2CCC3CCCC3C2)C1 | O=C(c1ccc2nc[nH]c2c1)N1CCCC1 | 272.352 | 78.7062 | 1.7291 | 3 | 1 |
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