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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CCCn1nc(C)c(N)c1N(C)CC(F)(F)CO | 2,033,578,145 | TVRNRGXSCJIXPS-UHFFFAOYSA-N | 262.304 | 1.248 | 0 | 10 | CDAE | null | CCCn1nc(C)c(N)c1N(C)CC(F)(F)CO | true | CCCC1CC(C)C(C)C1C(C)CC(C)(C)CC | c1cn[nH]c1 | 262.304 | 66.9702 | 1.24752 | 5 | 2 |
CCC[S@](=N)(=O)N1CC2CC1(CCC(=O)O)C2 | 2,008,774,409 | DVDKXTOUUZEQLR-QIDXBVGHSA-N | 260.359 | 1.687 | 0 | 10 | CDAE | null | CCC[S@](=N)(=O)N1CC2CC1(CCC(=O)O)C2 | true | CCCC(C)(C)C1CC2CC1(CCC(C)C)C2 | C1NC2CC1C2 | 260.359 | 65.0509 | 1.68737 | 3 | 2 |
CC[C@]1(CO)C[C@H]1CN=[S@](C)(=O)c1cnn(C)c1 | 2,086,984,838 | KMXNFVVIEDSDNX-GLUANWCPSA-N | 271.386 | 1.285 | 0 | 10 | CDAE | null | CC[C@]1(CO)C[C@H]1CN=[S@](C)(=O)c1cnn(C)c1 | true | CCC1(CC)CC1CCC(C)(C)C1CCC(C)C1 | O=[SH](=NCC1CC1)c1cn[nH]c1 | 271.386 | 70.7522 | 1.2854 | 5 | 1 |
CN[C@@H](CC1CC2(CCC2)C1)[C@@H]1CN2CCN1CC2 | 2,099,409,008 | FJYUBCYLXQJZAK-GJZGRUSLSA-N | 263.429 | 1.545 | 0 | 10 | CDAE | null | CN[C@@H](CC1CC2(CCC2)C1)[C@@H]1CN2CCN1CC2 | true | CCC(CC1CC2(CCC2)C1)C1CC2CCC1CC2 | C1CC2(C1)CC(CCC1CN3CCN1CC3)C2 | 263.429 | 78.2737 | 1.5446 | 3 | 1 |
CO[C@@H]1C[C@H](CF)N([C@@](C)(C(=O)O)C(C)(C)C)C1 | 2,325,450,173 | HSROKUIBLCBCTB-BREBYQMCSA-N | 261.337 | 1.935 | 0 | 10 | CDAE | null | CO[C@@H]1C[C@H](CF)N([C@@](C)(C(=O)O)C(C)(C)C)C1 | true | CCC1CC(CC)C(C(C)(C(C)C)C(C)(C)C)C1 | C1CCNC1 | 261.337 | 67.3788 | 1.9346 | 3 | 1 |
CC[C@@H]1NC(=O)C[C@@H]1c1cncc(P(C)(C)=O)c1 | 2,321,689,932 | MIJOBZGVZXHDLU-NEPJUHHUSA-N | 266.281 | 1.712 | 0 | 10 | CDAE | null | CC[C@@H]1NC(=O)C[C@@H]1c1cncc(P(C)(C)=O)c1 | true | CCC1CC(C)CC1C1CCCC(C(C)(C)C)C1 | O=C1CC(c2cccnc2)CN1 | 266.281 | 72.9052 | 1.7117 | 3 | 1 |
COC(=O)[C@H](C)CS(=O)(=O)Nc1ccc(Cl)cc1 | 177,830,854 | PDRKSTHOTCYNDC-MRVPVSSYSA-N | 291.756 | 1.891 | 0 | 10 | CDAE | null | COC(=O)[C@H](C)CS(=O)(=O)Nc1ccc(Cl)cc1 | true | CCC(C)C(C)CC(C)(C)CC1CCC(C)CC1 | c1ccccc1 | 291.756 | 70.0415 | 1.8908 | 4 | 1 |
COC[C@]1(C)CCN(C(=O)N2CC[C@@](C)(C(=O)O)C2)C1 | 381,115,222 | DAGCYQWQXCFVMO-ZIAGYGMSSA-N | 284.356 | 1.261 | 0 | 10 | CDAE | null | COC[C@]1(C)CCN(C(=O)N2CC[C@@](C)(C(=O)O)C2)C1 | true | CCCC1(C)CCC(C(C)C2CCC(C)(C(C)C)C2)C1 | O=C(N1CCCC1)N1CCCC1 | 284.356 | 73.5018 | 1.2614 | 3 | 1 |
CS[C@@H]1CC[C@@H](NC(=O)[C@@H](N)Cc2cncs2)C1 | 719,106,781 | INUZUJLWXFJDBO-KKZNHRDASA-N | 285.438 | 1.413 | 0 | 10 | CDAE | null | CS[C@@H]1CC[C@@H](NC(=O)[C@@H](N)Cc2cncs2)C1 | true | CCC1CCC(CC(C)C(C)CC2CCCC2)C1 | O=C(CCc1cncs1)NC1CCCC1 | 285.438 | 76.8781 | 1.4132 | 5 | 2 |
CCN[C@@H](c1ccccn1)[C@@H](O)c1nccn1C1CC1 | 2,156,839,336 | GLRBCXZEQKHJTC-UONOGXRCSA-N | 272.352 | 1.997 | 0 | 10 | CDAE | null | CCN[C@@H](c1ccccn1)[C@@H](O)c1nccn1C1CC1 | true | CCCC(C1CCCCC1)C(C)C1CCCC1C1CC1 | c1ccc(CCc2nccn2C2CC2)nc1 | 272.352 | 76.1125 | 1.9972 | 5 | 2 |
C[C@@H]1CN(C(=O)N(C)C[C@@H]2[C@H]3CC[C@H]32)C[C@@H]1C(=O)O | 2,103,792,805 | KFCGWYXNMWJEJU-GCHJQGSQSA-N | 266.341 | 1.347 | 0 | 10 | CDAE | null | C[C@@H]1CN(C(=O)N(C)C[C@H]2[C@@H]3CC[C@@H]32)C[C@@H]1C(=O)O | false | CC(C)C1CC(C(C)C(C)CC2C3CCC32)CC1C | O=C(NCC1C2CCC21)N1CCCC1 | 266.341 | 69.5928 | 1.3467 | 2 | 1 |
CC[C@@](N)(COC)C(=O)Cc1ccc(C)cc1F | 2,255,405,319 | CBOIKUDCSDEOGT-CQSZACIVSA-N | 253.317 | 2 | 0 | 10 | CDAE | null | CC[C@@](N)(COC)C(=O)Cc1ccc(C)cc1F | true | CCCC(C)(CC)C(C)CC1CCC(C)CC1C | c1ccccc1 | 253.317 | 68.9334 | 1.99962 | 3 | 1 |
CCc1nc([C@@H](NN)c2cn(CC)cn2)cs1 | 695,325,687 | FNPCNEFLUSQAFN-NSHDSACASA-N | 251.359 | 1.475 | 0 | 10 | CDAE | null | CCc1nc([C@@H](NN)c2cn(CC)cn2)cs1 | true | CCC1CCC(C(CC)C2CCC(CC)C2)C1 | c1nc(Cc2cscn2)c[nH]1 | 251.359 | 68.5591 | 1.4746 | 6 | 2 |
C[C@]1(COc2ncccc2C(=O)O)CC(F)(F)CN1 | 2,128,173,088 | OMMZPBQJORRHBY-LLVKDONJSA-N | 272.251 | 1.546 | 0 | 10 | CDAE | null | C[C@]1(COc2ncccc2C(=O)O)CC(F)(F)CN1 | true | CC(C)C1CCCCC1CCC1(C)CCC(C)(C)C1 | c1ccc(OCC2CCCN2)nc1 | 272.251 | 62.663 | 1.5459 | 4 | 2 |
C[C@@H]1C[C@]1(F)CNS(=O)(=O)c1cnc(N)c(Cl)c1 | 2,085,497,008 | DCSFUSKBGXWBNY-LDWIPMOCSA-N | 293.751 | 1.344 | 0 | 10 | CDAE | null | C[C@@H]1C[C@]1(F)CNS(=O)(=O)c1cnc(N)c(Cl)c1 | true | CC1CCC(C(C)(C)CCC2(C)CC2C)CC1C | O=S(=O)(NCC1CC1)c1cccnc1 | 293.751 | 66.4679 | 1.3436 | 4 | 2 |
CC1(C)CCN([C@@H]2CCO[C@@]23CCOC3)C[C@@H]1C(=O)O | 2,148,672,653 | HNJHQVBDFLRICP-LALPHHSUSA-N | 283.368 | 1.367 | 0 | 10 | CDAE | null | CC1(C)CCN([C@@H]2CCO[C@@]23CCOC3)C[C@@H]1C(=O)O | true | CC(C)C1CC(C2CCCC23CCCC3)CCC1(C)C | C1CCN(C2CCOC23CCOC3)CC1 | 283.368 | 73.6208 | 1.3671 | 4 | 1 |
CCN[C@@H](c1nccn1C)[C@@H](O)C12CCC(CC1)OC2 | 2,203,716,673 | MVNWZRMPHPNESN-DNCHLWJUSA-N | 279.384 | 1.391 | 0 | 10 | CDAE | null | CCN[C@@H](c1nccn1C)[C@@H](O)C12CCC(CC1)OC2 | true | CCCC(C1CCCC1C)C(C)C12CCC(CC1)CC2 | c1c[nH]c(CCC23CCC(CC2)OC3)n1 | 279.384 | 76.2735 | 1.3908 | 5 | 2 |
CO[C@@H]1CCC[C@H](N2C[C@H](OC)C[C@@H]2C(=O)O)C1 | 2,048,277,101 | UVLHFEAMMYBQJO-IRCOFANPSA-N | 257.33 | 1.118 | 0 | 10 | CDAE | null | CO[C@@H]1CCC[C@H](N2C[C@H](OC)C[C@@H]2C(=O)O)C1 | true | CCC1CCCC(C2CC(CC)CC2C(C)C)C1 | C1CCC(N2CCCC2)CC1 | 257.33 | 66.5968 | 1.1179 | 4 | 1 |
CCO[C@@H]1CCCN(C(=O)N[C@H]2CC[C@H](C(=O)O)C2)C1 | 97,089,469 | XYDOBROPSIPLOF-SDDRHHMPSA-N | 284.356 | 1.45 | 0 | 10 | CDAE | null | CCO[C@@H]1CCCN(C(=O)N[C@H]2CC[C@H](C(=O)O)C2)C1 | true | CCCC1CCCC(C(C)CC2CCC(C(C)C)C2)C1 | O=C(NC1CCCC1)N1CCCCC1 | 284.356 | 73.5175 | 1.4502 | 3 | 2 |
CC(C)(C)Oc1cccc(C(=O)N2CC[C@@H](C(N)=O)C2)n1 | 625,275,950 | ROCRJSMIQGYONU-SNVBAGLBSA-N | 291.351 | 1.206 | 0 | 10 | CDAE | null | CC(C)(C)Oc1cccc(C(=O)N2CC[C@@H](C(N)=O)C2)n1 | true | CC(C)C1CCC(C(C)C2CCCC(CC(C)(C)C)C2)C1 | O=C(c1ccccn1)N1CCCC1 | 291.351 | 77.8229 | 1.2063 | 4 | 1 |
O=C(NCC1CCSCC1)N[C@H]1CCCCNC1 | 258,686,249 | UCOYHPCFBRIEOK-LBPRGKRZSA-N | 271.43 | 1.571 | 0 | 10 | CDAE | null | O=C(NCC1CCSCC1)N[C@H]1CCCCNC1 | true | CC(CCC1CCCCC1)CC1CCCCCC1 | O=C(NCC1CCSCC1)NC1CCCCNC1 | 271.43 | 77.0921 | 1.5709 | 3 | 3 |
COCc1c([C@H](O)[C@]2(N)CCC[C@@H](C)C2)cnn1C | 2,094,168,383 | HDKLPGHFBUWSDR-SWHYSGLUSA-N | 267.373 | 1.508 | 0 | 10 | CDAE | null | COCc1c([C@H](O)[C@]2(N)CCC[C@@H](C)C2)cnn1C | true | CCCC1C(C)CCC1C(C)C1(C)CCCC(C)C1 | c1n[nH]cc1CC1CCCCC1 | 267.373 | 73.4312 | 1.5075 | 5 | 2 |
O[C@@H](CCN1CC(N2CCC2)C1)c1cccc(F)c1 | 2,095,929,157 | NLGHYTAFSHHCHG-HNNXBMFYSA-N | 264.344 | 1.639 | 0 | 10 | CDAE | null | O[C@@H](CCN1CC(N2CCC2)C1)c1cccc(F)c1 | true | CC1CCCC(C(C)CCC2CC(C3CCC3)C2)C1 | c1ccc(CCCN2CC(N3CCC3)C2)cc1 | 264.344 | 72.3948 | 1.6391 | 3 | 1 |
O=S(=O)(N[C@@H]1C[C@H]1C1CCC1)c1ccc(CO)o1 | 2,079,425,399 | UAMIZGLBLYTKRS-WDEREUQCSA-N | 271.338 | 1.239 | 0 | 10 | CDAE | null | O=S(=O)(N[C@@H]1C[C@H]1C1CCC1)c1ccc(CO)o1 | true | CCC1CCC(C(C)(C)CC2CC2C2CCC2)C1 | O=S(=O)(NC1CC1C1CCC1)c1ccco1 | 271.338 | 64.1883 | 1.2388 | 4 | 2 |
C[C@H](CC(=O)N1CCCCCC1)N[C@H]1CCCCNC1 | 415,067,350 | KRTIXOPPIZGXEV-CABCVRRESA-N | 281.444 | 1.899 | 0 | 10 | CDAE | null | C[C@H](CC(=O)N1CCCCCC1)N[C@H]1CCCCNC1 | true | CC(CC1CCCCCC1)CC(C)C1CCCCCC1 | O=C(CCNC1CCCCNC1)N1CCCCCC1 | 281.444 | 82.7714 | 1.8993 | 3 | 2 |
COCCCOC1CN(C(=O)[C@@H]2C[C@H]2C2CC2)C1 | 176,222,023 | HUDSAQZHWYYQLF-QWHCGFSZSA-N | 253.342 | 1.296 | 0 | 10 | CDAE | null | COCCCOC1CN(C(=O)[C@@H]2C[C@H]2C2CC2)C1 | true | CCCCCCC1CC(C(C)C2CC2C2CC2)C1 | O=C(C1CC1C1CC1)N1CCC1 | 253.342 | 67.134 | 1.2964 | 3 | 0 |
Cc1cnn(CCN=c2[nH]c(=N)[nH]c3cscc23)c1 | 2,335,934,881 | PDMTWZSPFKZJRO-UHFFFAOYSA-N | 274.353 | 1.143 | 0 | 10 | CDAE | null | Cc1cnn(CCN=c2[nH]c(=N)[nH]c3cscc23)c1 | true | CC1CCC(CCCC2CC(C)CC3CCCC23)C1 | N=c1[nH]c(=NCCn2cccn2)c2cscc2[nH]1 | 274.353 | 73.7751 | 1.14279 | 5 | 3 |
CN1CC[C@H](CN(C)C(=O)N2CC[C@H](CCC(=O)O)C2)C1 | 134,657,424 | CVMXZEIRAHKPMB-STQMWFEESA-N | 297.399 | 1.177 | 0 | 10 | CDAE | null | CN1CC[C@H](CN(C)C(=O)N2CC[C@H](CCC(=O)O)C2)C1 | true | CC(C)CCC1CCC(C(C)C(C)CC2CCC(C)C2)C1 | O=C(NCC1CCNC1)N1CCCC1 | 297.399 | 80.1798 | 1.1766 | 3 | 1 |
CNCc1nccc(N2CC[C@@H]3[C@H](COC)[C@@H]3C2)c1C | 2,205,632,541 | FEXSBRBIJPZDLV-MJBXVCDLSA-N | 275.396 | 1.828 | 0 | 10 | CDAE | null | CNCc1nccc(N2CC[C@@H]3[C@H](COC)[C@@H]3C2)c1C | true | CCCC1CCCC(C2CCC3C(CCC)C3C2)C1C | c1cc(N2CCC3CC3C2)ccn1 | 275.396 | 80.9137 | 1.82812 | 4 | 1 |
FC(F)[C@H](NCCS[C@@H]1CCOC1)[C@H]1CCOC1 | 2,223,250,705 | UKZDRTUMXCBLRC-HBNTYKKESA-N | 281.368 | 1.768 | 0 | 10 | CDAE | null | FC(F)[C@H](NCCS[C@@H]1CCOC1)[C@H]1CCOC1 | true | CC(C)C(CCCCC1CCCC1)C1CCCC1 | C(CSC1CCOC1)NCC1CCOC1 | 281.368 | 68.4027 | 1.7683 | 4 | 1 |
N[C@@H]1CCCC[C@]1(N[C@H]1C[C@H]2C=C[C@H]1CC2)C(=O)O | 2,351,319,602 | YAXBWZOBCRCJPB-XOBFJNJYSA-N | 264.369 | 1.655 | 0 | 10 | CDAE | null | N[C@@H]1CCCC[C@]1(N[C@H]1C[C@H]2C=C[C@H]1CC2)C(=O)O | true | CC(C)C1(CC2CC3CCC2CC3)CCCCC1C | C1=CC2CCC1CC2NC1CCCCC1 | 264.369 | 73.7049 | 1.6554 | 3 | 3 |
CCN(C(=O)[C@@H]1COC[C@@H]1N)c1cccc(F)c1 | 90,384,416 | TXLXBEWTICWJQK-NEPJUHHUSA-N | 252.289 | 1.152 | 0 | 10 | CDAE | null | CCN(C(=O)[C@@H]1COC[C@@H]1N)c1cccc(F)c1 | true | CCC(C1CCCC(C)C1)C(C)C1CCCC1C | O=C(Nc1ccccc1)C1CCOC1 | 252.289 | 66.7114 | 1.1523 | 3 | 1 |
CCOC[C@H](Cc1ccc(Br)c(F)c1)NN | 722,020,848 | APMFOPCOOZBTDC-VIFPVBQESA-N | 291.164 | 1.999 | 0 | 10 | CDAE | null | CCOC[C@H](Cc1ccc(Br)c(F)c1)NN | true | CCCCC(CC)CC1CCC(C)C(C)C1 | c1ccccc1 | 291.164 | 65.4081 | 1.9991 | 3 | 2 |
C[C@H](F)[C@@H]1CCCN1c1cc(C(=N)NO)ncn1 | 2,060,770,956 | GWCWMSIDKDOTBX-CBAPKCEASA-N | 253.281 | 1.108 | 0 | 10 | CDAE | null | C[C@H](F)[C@@H]1CCCN1c1cc(C(=N)NO)ncn1 | true | CCC(C)C1CCCC(C2CCCC2C(C)C)C1 | c1cc(N2CCCC2)ncn1 | 253.281 | 64.7209 | 1.10757 | 5 | 3 |
CC(C)COc1cccc(C(=O)NC(N)=S)c1 | 10,287,115 | LBWISAWUIGWNJX-UHFFFAOYSA-N | 252.339 | 1.695 | 0 | 10 | CDAE | null | CC(C)COc1cccc(C(=O)NC(N)=S)c1 | true | CC(C)CCC1CCCC(C(C)CC(C)C)C1 | c1ccccc1 | 252.339 | 71.0266 | 1.6948 | 3 | 2 |
CCOC(=O)[C@@H](O)CN1CC[C@H](COC(C)(C)C)C1 | 2,102,831,710 | VOPUCQMKYGQLEX-RYUDHWBXSA-N | 273.373 | 1.047 | 0 | 10 | CDAE | null | CCOC(=O)[C@@H](O)CN1CC[C@H](COC(C)(C)C)C1 | true | CCCC(C)C(C)CC1CCC(CCC(C)(C)C)C1 | C1CCNC1 | 273.373 | 72.8918 | 1.0474 | 5 | 1 |
CN=c1cc[nH]cc1C(=O)NC[C@@]12CCC[C@H]1CC2 | 2,273,338,843 | ARZDVMJJHHUHSO-NHYWBVRUSA-N | 259.353 | 1.855 | 0 | 10 | CDAE | null | CN=c1cc[nH]cc1C(=O)NC[C@@]12CCC[C@H]1CC2 | true | CCC1CCCCC1C(C)CCC12CCCC1CC2 | N=c1cc[nH]cc1C(=O)NCC12CCCC1CC2 | 259.353 | 73.6209 | 1.8553 | 2 | 2 |
CC(C)(CCc1ccccc1)NC(=O)[C@@H](N)CCC(=O)O | 229,297,778 | AFKNLXCOVLGYNA-ZDUSSCGKSA-N | 292.379 | 1.706 | 0 | 10 | CDAE | null | CC(C)(CCc1ccccc1)NC(=O)[C@@H](N)CCC(=O)O | true | CC(C)CCC(C)C(C)CC(C)(C)CCC1CCCCC1 | c1ccccc1 | 292.379 | 81.8299 | 1.7061 | 3 | 3 |
NCCC1CC(OCC(=O)O)(c2nc3c(s2)CCC3)C1 | 2,291,071,819 | QGZJFZRMHSRARJ-UHFFFAOYSA-N | 296.392 | 1.687 | 0 | 10 | CDAE | null | NCCC1CC(OCC(=O)O)(c2nc3c(s2)CCC3)C1 | true | CCCC1CC(CCC(C)C)(C2CC3CCCC3C2)C1 | C1Cc2nc(C3CCC3)sc2C1 | 296.392 | 75.8002 | 1.6871 | 5 | 2 |
COCCNCc1ccc(O[C@@H]2CCO[C@H](C)C2)nn1 | 2,239,093,790 | SYJHWBQAUUVBJE-DGCLKSJQSA-N | 281.356 | 1.159 | 0 | 10 | CDAE | null | COCCNCc1ccc(O[C@@H]2CCO[C@H](C)C2)nn1 | true | CCCCCCC1CCC(CC2CCCC(C)C2)CC1 | c1cnnc(OC2CCOCC2)c1 | 281.356 | 74.6787 | 1.1589 | 6 | 1 |
COCCCN(CCOC)CCN1C[C@@H](C)[C@@H](C)C1 | 2,108,897,330 | DEUGKJARJWISAB-GASCZTMLSA-N | 272.433 | 1.559 | 0 | 10 | CDAE | null | COCCCN(CCOC)CCN1C[C@@H](C)[C@@H](C)C1 | true | CCCCCC(CCCC)CCC1CC(C)C(C)C1 | C1CCNC1 | 272.433 | 79.577 | 1.5591 | 4 | 0 |
COCCNC[C@@H](C)N1CC(SC(F)F)C1 | 1,991,251,855 | YFYQVKSNIBGHIS-MRVPVSSYSA-N | 254.346 | 1.251 | 0 | 10 | CDAE | null | COCCNC[C@@H](C)N1CC(SC(F)F)C1 | true | CCCCCCC(C)C1CC(CC(C)C)C1 | C1CNC1 | 254.346 | 63.1637 | 1.2509 | 4 | 1 |
CN(C)CCOc1ccccc1C(=O)N1CCC(=O)CC1 | 270,894,461 | FARUHELDVVOBGS-UHFFFAOYSA-N | 290.363 | 1.432 | 0 | 10 | CDAE | null | CN(C)CCOc1ccccc1C(=O)N1CCC(=O)CC1 | true | CC(C)CCCC1CCCCC1C(C)C1CCC(C)CC1 | O=C1CCN(C(=O)c2ccccc2)CC1 | 290.363 | 80.6355 | 1.4321 | 4 | 0 |
CC1CC(S(=O)(=O)N2CCC(CNC(C)C)CC2)C1 | 2,097,539,149 | VEUDXNYHDOUYOV-UHFFFAOYSA-N | 288.457 | 1.825 | 0 | 10 | CDAE | null | CC1CC(S(=O)(=O)N2CCC(CNC(C)C)CC2)C1 | true | CC(C)CCC1CCC(C(C)(C)C2CC(C)C2)CC1 | O=S(=O)(C1CCC1)N1CCCCC1 | 288.457 | 78.5415 | 1.8247 | 3 | 1 |
C[C@@H]1CN(C)C[C@@H]([C@@H](O)c2nnc(C3CCC3)s2)O1 | 2,139,962,027 | GLKDVSPYHPCSPL-DVVUODLYSA-N | 283.397 | 1.558 | 0 | 10 | CDAE | null | C[C@@H]1CN(C)C[C@@H]([C@@H](O)c2nnc(C3CCC3)s2)O1 | true | CC1CC(C)CC(C(C)C2CCC(C3CCC3)C2)C1 | C1CC(c2nnc(CC3CNCCO3)s2)C1 | 283.397 | 73.2928 | 1.5581 | 6 | 1 |
C[C@@H]1CNCC[C@H]1NS(=O)(=O)CCCc1ccccc1 | 903,517,637 | GPKQCVSPOWWHCA-UKRRQHHQSA-N | 296.436 | 1.537 | 0 | 10 | CDAE | null | C[C@@H]1CNCC[C@H]1NS(=O)(=O)CCCc1ccccc1 | true | CC1CCCCC1CC(C)(C)CCCC1CCCCC1 | O=S(=O)(CCCc1ccccc1)NC1CCNCC1 | 296.436 | 82.1242 | 1.5366 | 3 | 2 |
C[C@@H]1CNC[C@@](O)(C(=O)c2snc3ccccc23)C1 | 2,103,623,757 | SAQZGPKXUCMRKO-LKFCYVNXSA-N | 276.361 | 1.84 | 0 | 10 | CDAE | null | C[C@@H]1CNC[C@@](O)(C(=O)c2snc3ccccc23)C1 | true | CC1CCCC(C)(C(C)C2CCC3CCCCC32)C1 | O=C(c1snc2ccccc12)C1CCCNC1 | 276.361 | 75.551 | 1.8395 | 5 | 2 |
CCCc1[nH]nc(C(=O)NC[C@@H]2C[C@@H]2[C@@H]2C[C@H]2C)c1N | 717,126,739 | PTUKNOFCUPUXHJ-YTWAJWBKSA-N | 276.384 | 1.966 | 0 | 10 | CDAE | null | CCCc1[nH]nc(C(=O)NC[C@@H]2C[C@@H]2[C@@H]2C[C@H]2C)c1N | true | CCCC1CCC(C(C)CCC2CC2C2CC2C)C1C | O=C(NCC1CC1C1CC1)c1cc[nH]n1 | 276.384 | 78.1963 | 1.9663 | 3 | 3 |
NC(CF)(CF)[C@@H](O)c1ccc2ccccc2n1 | 2,263,502,507 | SXPCBIOMBWQMPB-LBPRGKRZSA-N | 252.264 | 1.905 | 0 | 10 | CDAE | null | NC(CF)(CF)[C@@H](O)c1ccc2ccccc2n1 | true | CCC(C)(CC)C(C)C1CCC2CCCCC2C1 | c1ccc2ncccc2c1 | 252.264 | 65.5712 | 1.9047 | 3 | 2 |
CNc1ccc(C(=O)N2C[C@@H]3C(CO)[C@H]3C2)cc1Cl | 2,340,760,013 | PXWABWSRPXWCDT-UWVGGRQHSA-N | 280.755 | 1.692 | 0 | 10 | CDAE | null | CNc1ccc(C(=O)N2C[C@@H]3C(CO)[C@H]3C2)cc1Cl | true | CCC1CCC(C(C)C2CC3C(CC)C3C2)CC1C | O=C(c1ccccc1)N1CC2CC2C1 | 280.755 | 74.458 | 1.692 | 3 | 2 |
CC[C@]1(C)C[C@](O)([C@H]2CCCN(C)S2(=O)=O)CCO1 | 2,089,529,827 | CCUBYDPEKCEHMB-UPJWGTAASA-N | 291.413 | 1.121 | 0 | 10 | CDAE | null | CC[C@]1(C)C[C@](O)([C@H]2CCCN(C)S2(=O)=O)CCO1 | true | CCC1(C)CCCC(C)(C2CCCC(C)C2(C)C)C1 | O=S1(=O)NCCCC1C1CCOCC1 | 291.413 | 73.4036 | 1.1206 | 4 | 1 |
Cc1cnc(N[C@H]2C[C@H](CS(C)(=O)=O)C2)c(C)c1 | 2,051,485,048 | WVLKWPRPTPNTPD-HAQNSBGRSA-N | 268.382 | 1.934 | 0 | 10 | CDAE | null | Cc1cnc(N[C@H]2C[C@H](CS(C)(=O)=O)C2)c(C)c1 | true | CC1CCC(CC2CC(CC(C)(C)C)C2)C(C)C1 | c1ccc(NC2CCC2)nc1 | 268.382 | 73.5565 | 1.93354 | 4 | 1 |
CC(C)(N)[C@@](C)(O)C(=O)c1ccnc(C(F)F)c1 | 2,076,571,307 | YBTVTWJASYZTJN-LBPRGKRZSA-N | 258.268 | 1.69 | 0 | 10 | CDAE | null | CC(C)(N)[C@@](C)(O)C(=O)c1ccnc(C(F)F)c1 | true | CC(C)C1CCCC(C(C)C(C)(C)C(C)(C)C)C1 | c1ccncc1 | 258.268 | 62.4147 | 1.6902 | 4 | 2 |
N[C@@H](c1cccnc1)c1ccn(C[C@@H]2CCOC2)n1 | 2,270,975,124 | CXTCIKGVQUGMHE-FZMZJTMJSA-N | 258.325 | 1.363 | 0 | 10 | CDAE | null | N[C@@H](c1cccnc1)c1ccn(C[C@@H]2CCOC2)n1 | true | CC(C1CCCCC1)C1CCC(CC2CCCC2)C1 | c1cncc(Cc2ccn(CC3CCOC3)n2)c1 | 258.325 | 71.4204 | 1.3627 | 5 | 1 |
FC(F)(F)C[C@H]1CN([C@H]2CCC3(CC3)NC2)CCO1 | 2,227,425,217 | SOOYTBRSFLXMLT-QWRGUYRKSA-N | 278.318 | 1.924 | 0 | 10 | CDAE | null | FC(F)(F)C[C@H]1CN([C@H]2CCC3(CC3)NC2)CCO1 | true | CC(C)(C)CC1CCCC(C2CCC3(CC2)CC3)C1 | C1CN(C2CCC3(CC3)NC2)CCO1 | 278.318 | 64.9747 | 1.9242 | 3 | 1 |
CCN=c1cc[nH]cc1CN1[C@H]2CC[C@@H](C2)[C@H]1CO | 2,122,168,072 | SUJUMZLNYKJCFL-CORIIIEPSA-N | 261.369 | 1.281 | 0 | 10 | CDAE | null | CCN=c1cc[nH]cc1CN1[C@H]2CC[C@@H](C2)[C@H]1CO | true | CCCC1CCCCC1CC1C2CCC(C2)C1CC | N=c1cc[nH]cc1CN1CC2CCC1C2 | 261.369 | 74.4425 | 1.2805 | 3 | 2 |
CC(C)[C@@H]1CCC(=O)[C@@H](CN2C[C@H]3C[C@@]3(CO)C2)C1 | 2,136,091,393 | JAVUCXDKCHNEES-KQTLUZQSSA-N | 265.397 | 1.942 | 0 | 10 | CDAE | null | CC(C)[C@@H]1CCC(=O)[C@@H](CN2C[C@H]3C[C@@]3(CO)C2)C1 | true | CCC12CC(CC3CC(C(C)C)CCC3C)CC1C2 | O=C1CCCCC1CN1CC2CC2C1 | 265.397 | 74.7418 | 1.942 | 3 | 1 |
NCCOC1CCN(C[C@@H]2C[C@H]2C2CCOCC2)CC1 | 2,200,311,202 | DRMFTJAPAUYGRI-HOCLYGCPSA-N | 282.428 | 1.489 | 0 | 10 | CDAE | null | NCCOC1CCN(C[C@@H]2C[C@H]2C2CCOCC2)CC1 | true | CCCCC1CCC(CC2CC2C2CCCCC2)CC1 | C1CCN(CC2CC2C2CCOCC2)CC1 | 282.428 | 79.6084 | 1.4888 | 4 | 1 |
Cc1nn(C)c(C)c1C(=O)[C@@H](O)c1nn(C)cc1Cl | 2,097,572,601 | HFHZTYMPUFGRJN-LBPRGKRZSA-N | 282.731 | 1.34 | 0 | 10 | CDAE | null | Cc1nn(C)c(C)c1C(=O)[C@@H](O)c1nn(C)cc1Cl | true | CC1CC(C)C(C(C)C(C)C2C(C)CC(C)C2C)C1 | O=C(Cc1cc[nH]n1)c1cn[nH]c1 | 282.731 | 70.1903 | 1.34014 | 6 | 1 |
CCN(C(=O)c1cn(CC2CC2)nn1)[C@@H]1CCCOC1 | 650,574,769 | BFUIYQCGYDOOIF-GFCCVEGCSA-N | 278.356 | 1.329 | 0 | 10 | CDAE | null | CCN(C(=O)c1cn(CC2CC2)nn1)[C@@H]1CCCOC1 | true | CCC(C1CCCCC1)C(C)C1CCC(CC2CC2)C1 | O=C(NC1CCCOC1)c1cn(CC2CC2)nn1 | 278.356 | 73.2975 | 1.3292 | 5 | 0 |
CC(C)NC1(CNC(=O)Cn2ncc3cccnc32)CC1 | 1,375,447,637 | KGBXRIXDYAHHOA-UHFFFAOYSA-N | 287.367 | 1.078 | 0 | 10 | CDAE | null | CC(C)NC1(CNC(=O)Cn2ncc3cccnc32)CC1 | true | CC(C)CC1(CCC(C)CC2CCC3CCCCC32)CC1 | O=C(Cn1ncc2cccnc21)NCC1CC1 | 287.367 | 80.7744 | 1.0781 | 5 | 2 |
CO[C@@H]1CC[C@](C[C@H]2COCCC2(F)F)(OCCN)C1 | 2,293,070,098 | HKZVGNQIGRBXFY-YNEHKIRRSA-N | 293.354 | 1.961 | 0 | 10 | CDAE | null | CO[C@@H]1CC[C@](C[C@H]2COCCC2(F)F)(OCCN)C1 | true | CCCCC1(CC2CCCCC2(C)C)CCC(CC)C1 | C1CCC(CC2CCCOC2)C1 | 293.354 | 70.8754 | 1.9613 | 4 | 1 |
COCCN(CC(C)C)C(=O)C(F)(F)[C@@H]1CCNC1 | 1,968,803,564 | LUHIKXWBLUDMOX-LLVKDONJSA-N | 278.343 | 1.362 | 0 | 10 | CDAE | null | COCCN(CC(C)C)C(=O)C(F)(F)[C@@H]1CCNC1 | true | CCCCC(CC(C)C)C(C)C(C)(C)C1CCCC1 | C1CCNC1 | 278.343 | 69.2177 | 1.3622 | 3 | 1 |
COc1nccc([C@H](O)[C@@H]2C[C@H]3CC[C@@H]2N3)c1F | 2,309,688,166 | SZFBOLHARSYBBZ-BXSSEVMYSA-N | 252.289 | 1.403 | 0 | 10 | CDAE | null | COc1nccc([C@H](O)[C@@H]2C[C@H]3CC[C@@H]2N3)c1F | true | CCC1CCCC(C(C)C2CC3CCC2C3)C1C | c1cc(CC2CC3CCC2N3)ccn1 | 252.289 | 63.7595 | 1.4032 | 4 | 2 |
CCN(CC)[C@H]1CCN(c2nc(COC)c(CO)s2)C1 | 231,715,280 | FMTNAFMPDMXJLU-NSHDSACASA-N | 299.44 | 1.702 | 0 | 10 | CDAE | null | CCN(CC)[C@H]1CCN(c2nc(COC)c(CO)s2)C1 | true | CCCC1CC(C2CCC(C(CC)CC)C2)CC1CC | c1csc(N2CCCC2)n1 | 299.44 | 82.2888 | 1.7023 | 6 | 1 |
C[C@@H]1OCCO[C@H]1[C@@H](N)c1csc(C(F)(F)F)n1 | 2,027,560,006 | GPZSDXAZDZTOLA-APQOSEDMSA-N | 282.287 | 1.966 | 0 | 10 | CDAE | null | C[C@@H]1OCCO[C@H]1[C@@H](N)c1csc(C(F)(F)F)n1 | true | CC1CCCCC1C(C)C1CCC(C(C)(C)C)C1 | c1nc(CC2COCCO2)cs1 | 282.287 | 59.1984 | 1.9656 | 5 | 1 |
CO[C@@H]1CCCN(C(=O)N[C@@H]2COCC2(C)C)C1 | 334,980,764 | YWLKIGSIUXWRAI-GHMZBOCLSA-N | 256.346 | 1.232 | 0 | 10 | CDAE | null | CO[C@@H]1CCCN(C(=O)N[C@@H]2COCC2(C)C)C1 | true | CCC1CCCC(C(C)CC2CCCC2(C)C)C1 | O=C(NC1CCOC1)N1CCCCC1 | 256.346 | 68.5237 | 1.2318 | 3 | 1 |
CCNC(=O)[C@@H](C)N1CC=C(Br)CC1 | 1,929,615,744 | CKRGPPZVZYVCRL-MRVPVSSYSA-N | 261.163 | 1.496 | 0 | 10 | CDAE | null | CCNC(=O)[C@@H](C)N1CC=C(Br)CC1 | true | CCCC(C)C(C)C1CCC(C)CC1 | C1=CCNCC1 | 261.163 | 61.3457 | 1.4955 | 2 | 1 |
CN1CC[C@@H](NC2CCC([C@@H]3CCNC3)CC2)C1 | 2,328,002,560 | SRHYYIHVXHVMOU-HXSCFSKGSA-N | 251.418 | 1.448 | 0 | 10 | CDAE | null | CN1CC[C@@H](NC2CCC([C@@H]3CCNC3)CC2)C1 | true | CC1CCC(CC2CCC(C3CCCC3)CC2)C1 | C1CC(NC2CCC(C3CCNC3)CC2)CN1 | 251.418 | 75.7604 | 1.4484 | 3 | 2 |
O=C(O)[C@]1(NCC=CBr)C[C@H]2CC[C@H]1CN2 | 1,904,539,109 | NXEHBMIMXUCSOR-NGZCFLSTSA-N | 289.173 | 1.08 | 0 | 10 | CDAE | null | O=C(O)[C@]1(NCC=CBr)C[C@H]2CC[C@H]1CN2 | true | CCCCCC1(C(C)C)CC2CCC1CC2 | C1CC2CCC1CN2 | 289.173 | 65.5682 | 1.0799 | 3 | 3 |
C[C@H](C(=O)N=c1cc[nH]cc1-c1ccccc1)n1cncn1 | 1,598,117,297 | BYAHEODRJSTXKB-GFCCVEGCSA-N | 293.33 | 1.962 | 0 | 10 | CDAE | null | C[C@H](C(=O)N=c1cc[nH]cc1-c1ccccc1)n1cncn1 | true | CC(CC1CCCCC1C1CCCCC1)C(C)C1CCCC1 | O=C(Cn1cncn1)N=c1cc[nH]cc1-c1ccccc1 | 293.33 | 81.5317 | 1.9617 | 4 | 1 |
CCc1cnc(NC(=O)c2cnc(NN)nc2C)s1 | 2,113,153,813 | SJVXAIJCSDCLAK-UHFFFAOYSA-N | 278.341 | 1.342 | 0 | 10 | CDAE | null | CCc1cnc(NC(=O)c2cnc(NN)nc2C)s1 | true | CCC1CCC(CC(C)C2CCC(CC)CC2C)C1 | O=C(Nc1nccs1)c1cncnc1 | 278.341 | 74.0243 | 1.34182 | 7 | 3 |
CCc1nc([C@H]2COCCO2)nc(O)c1CNC(C)C | 2,187,329,570 | SPHKSGYECUDJAV-GFCCVEGCSA-N | 281.356 | 1.331 | 0 | 10 | CDAE | null | CCc1nc([C@H]2COCCO2)nc(O)c1CNC(C)C | true | CCC1CC(C2CCCCC2)CC(C)C1CCC(C)C | c1cnc(C2COCCO2)nc1 | 281.356 | 74.5625 | 1.3305 | 6 | 2 |
C[C@@H]1C[C@H]1CCN1C(=O)C[C@@H](C)[C@H](C(=O)O)[C@H]1C | 2,310,964,136 | UBODMKCBPLKQSP-CJJWORHMSA-N | 253.342 | 1.99 | 0 | 10 | CDAE | null | C[C@@H]1C[C@H]1CCN1C(=O)C[C@@H](C)[C@H](C(=O)O)[C@H]1C | true | CC(C)C1C(C)CC(C)C(CCC2CC2C)C1C | O=C1CCCCN1CCC1CC1 | 253.342 | 67.9698 | 1.9902 | 2 | 1 |
CN[C@H](CCCCCCOC)[C@](C)(O)c1cn(C)nn1 | 2,287,548,016 | LUBFKVQIAILIII-OCCSQVGLSA-N | 284.404 | 1.208 | 0 | 10 | CDAE | null | CN[C@H](CCCCCCOC)[C@](C)(O)c1cn(C)nn1 | true | CCCCCCCCC(CC)C(C)(C)C1CCC(C)C1 | c1c[nH]nn1 | 284.404 | 78.3825 | 1.2075 | 6 | 2 |
CCCC(=O)NCCCNC(=O)c1csc([C@H](C)N)n1 | 2,158,725,858 | MAEVDBSEHNAGKO-VIFPVBQESA-N | 298.412 | 1.199 | 0 | 10 | CDAE | null | CCCC(=O)NCCCNC(=O)c1csc([C@H](C)N)n1 | true | CCCC(C)CCCCCC(C)C1CCC(C(C)C)C1 | c1cscn1 | 298.412 | 79.5843 | 1.199 | 5 | 3 |
CCC[C@]1(C(=O)N(CC)CC(=O)N(C)C)CCCCN1 | 2,176,351,405 | NMGIJMWFYSUMFL-OAHLLOKOSA-N | 283.416 | 1.236 | 0 | 10 | CDAE | null | CCC[C@]1(C(=O)N(CC)CC(=O)N(C)C)CCCCN1 | true | CCCC1(C(C)C(CC)CC(C)C(C)C)CCCCC1 | C1CCNCC1 | 283.416 | 80.4407 | 1.2355 | 3 | 1 |
O=C(O)[C@]1([C@@H](O)c2cnc3ccccc3c2)CCOC1 | 2,240,381,737 | JFWBTRDCVVFWPK-DZGCQCFKSA-N | 273.288 | 1.76 | 0 | 10 | CDAE | null | O=C(O)[C@]1([C@@H](O)c2cnc3ccccc3c2)CCOC1 | true | CC(C)C1(C(C)C2CCC3CCCCC3C2)CCCC1 | c1ccc2ncc(CC3CCOC3)cc2c1 | 273.288 | 72.2076 | 1.7595 | 4 | 2 |
CCO[C@H]1CC[C@H](C(=O)N[C@@H]2C[C@H]3CNC[C@@H]2C3)C1 | 2,330,598,910 | LNFFZECBTBMMOQ-HTVCTNPSSA-N | 266.385 | 1.306 | 0 | 10 | CDAE | null | CCO[C@H]1CC[C@H](C(=O)N[C@@H]2C[C@H]3CNC[C@@H]2C3)C1 | true | CCCC1CCC(C(C)CC2CC3CCCC2C3)C1 | O=C(NC1CC2CNCC1C2)C1CCCC1 | 266.385 | 73.7694 | 1.3058 | 3 | 2 |
Cc1ccc(N(C)[C@H]2CO[C@@H](C3CC3)C2)c(CCN)n1 | 2,287,011,840 | BNAXNSAUVMNXLQ-CZUORRHYSA-N | 275.396 | 1.895 | 0 | 10 | CDAE | null | Cc1ccc(N(C)[C@H]2CO[C@@H](C3CC3)C2)c(CCN)n1 | true | CCCC1CC(C)CCC1C(C)C1CCC(C2CC2)C1 | c1cncc(NC2COC(C3CC3)C2)c1 | 275.396 | 81.0044 | 1.89492 | 4 | 1 |
CC[C@H](C)[C@@H](CO)N[C@@H]1CC[C@H]2CC[C@@H](C1)N2C | 2,081,309,196 | IFAUTRBCNSJWOE-AIEDFZFUSA-N | 254.418 | 1.998 | 0 | 10 | CDAE | null | CC[C@H](C)[C@@H](CO)N[C@@H]1CC[C@H]2CC[C@@H](C1)N2C | true | CCC(C)C(CC)CC1CCC2CCC(C1)C2C | C1CCC2CCC(C1)N2 | 254.418 | 75.6765 | 1.9983 | 3 | 2 |
CO[C@@H]1CC(OC2C[C@@H](C)N[C@H](C)C2)C[C@H]1OC | 2,309,207,194 | BAMLYFXZOWOKDT-DMTCVQMQSA-N | 257.374 | 1.724 | 0 | 10 | CDAE | null | CO[C@@H]1CC(OC2C[C@@H](C)N[C@H](C)C2)C[C@H]1OC | true | CCC1CC(CC2CC(C)CC(C)C2)CC1CC | C1CCC(OC2CCNCC2)C1 | 257.374 | 70.7827 | 1.7244 | 4 | 1 |
C[C@@H]1CC[C@](C)(N2CCC(=O)N[C@H](C3CC3)C2=O)C1 | 1,878,884,311 | ROFRFJCGUFVFOK-YVLXSGLVSA-N | 264.369 | 1.692 | 0 | 10 | CDAE | null | C[C@@H]1CC[C@](C)(N2CCC(=O)N[C@H](C3CC3)C2=O)C1 | true | CC1CCC(C2(C)CCC(C)C2)C(C)C(C2CC2)C1 | O=C1CCN(C2CCCC2)C(=O)C(C2CC2)N1 | 264.369 | 72.4047 | 1.6922 | 2 | 1 |
CC1(C)[C@@H]2NCC[C@H]2[C@H]1N[C@H]1C[C@@H](Cn2ccnc2)C1 | 2,184,777,332 | NRYARYNAPKIHBB-XLWJZTARSA-N | 274.412 | 1.638 | 0 | 10 | CDAE | null | CC1(C)[C@@H]2NCC[C@H]2[C@H]1N[C@H]1C[C@@H](Cn2ccnc2)C1 | true | CC1(C)C2CCCC2C1CC1CC(CC2CCCC2)C1 | c1cn(CC2CC(NC3CC4NCCC43)C2)cn1 | 274.412 | 79.3414 | 1.6378 | 4 | 2 |
C[C@@H]1CCOCC[C@@]1(S[C@H]1CCOC1)C(=O)O | 2,307,013,792 | FFLYYYMNBONLSE-SCVCMEIPSA-N | 260.355 | 1.778 | 0 | 10 | CDAE | null | C[C@@H]1CCOCC[C@@]1(S[C@H]1CCOC1)C(=O)O | true | CC(C)C1(CC2CCCC2)CCCCCC1C | C1COCCC(SC2CCOC2)C1 | 260.355 | 66.3988 | 1.7784 | 4 | 1 |
FC(F)(F)SCCN1CCC[C@]2(CNCCO2)C1 | 1,967,629,870 | ROGTUPPTBDVTJQ-JTQLQIEISA-N | 284.347 | 1.694 | 0 | 10 | CDAE | null | FC(F)(F)SCCN1CCC[C@]2(CNCCO2)C1 | true | CC(C)(C)CCCC1CCCC2(CCCCC2)C1 | C1CNCC2(C1)CNCCO2 | 284.347 | 65.7397 | 1.6938 | 4 | 1 |
COCC(COC)Oc1ccc([N+](=O)[O-])c(C(C)=O)c1 | 394,239,745 | SEEOMSYGISPMPM-UHFFFAOYSA-N | 283.28 | 1.838 | 0 | 10 | CDAE | null | COCC(COC)Oc1ccc([N+](=O)[O-])c(C(C)=O)c1 | true | CCCC(CCC)CC1CCC(C(C)C)C(C(C)C)C1 | c1ccccc1 | 283.28 | 71.2689 | 1.8376 | 6 | 0 |
C[C@H]1CCOC[C@]1(O)C(=O)c1ccc2c(c1)C[C@@H](C)O2 | 2,152,492,770 | YAHGWXXQOXEZKI-LYOVBCGYSA-N | 276.332 | 1.98 | 0 | 10 | CDAE | null | C[C@@H]1Cc2cc(C(=O)[C@@]3(O)COCC[C@@H]3C)ccc2O1 | false | CC1CC2CCC(C(C)C3(C)CCCCC3C)CC2C1 | O=C(c1ccc2c(c1)CCO2)C1CCCOC1 | 276.332 | 74.1163 | 1.9802 | 4 | 1 |
CCN(CC)C[C@H](O)C[C@]1(CN)CCC12CCC2 | 2,047,939,277 | LZYFIOCHCMYVOQ-HIFRSBDPSA-N | 254.418 | 1.988 | 0 | 10 | CDAE | null | CCN(CC)C[C@H](O)C[C@]1(CN)CCC12CCC2 | true | CCC(CC)CC(C)CC1(CC)CCC12CCC2 | C1CC2(C1)CCC2 | 254.418 | 75.4172 | 1.9884 | 3 | 2 |
OCC1(CNCC2(C3CC3)CCC2)CCOCC1 | 2,043,116,191 | UCBOSHHXKQZKIM-UHFFFAOYSA-N | 253.386 | 1.945 | 0 | 10 | CDAE | null | OCC1(CNCC2(C3CC3)CCC2)CCOCC1 | true | CCC1(CCCC2(C3CC3)CCC2)CCCCC1 | C1CC(CNCC2CCOCC2)(C2CC2)C1 | 253.386 | 71.4495 | 1.9454 | 3 | 2 |
CCN=c1[nH]cc(C(=O)N[C@@H]2CO[C@@](C)(CC)C2)s1 | 2,132,921,614 | KVITZDXXQNWYAJ-ZANVPECISA-N | 283.397 | 1.684 | 0 | 10 | CDAE | null | CCN=c1[nH]cc(C(=O)N[C@@H]2CO[C@@](C)(CC)C2)s1 | true | CCCC1CCC(C(C)CC2CCC(C)(CC)C2)C1 | N=c1[nH]cc(C(=O)NC2CCOC2)s1 | 283.397 | 75.2929 | 1.6842 | 4 | 2 |
C[C@]1(CO[C@@]23CCNC[C@H]2COCC3)CC=CCO1 | 2,339,796,749 | WMWADEGRTLVOPN-RRFJBIMHSA-N | 267.369 | 1.507 | 0 | 10 | CDAE | null | C[C@]1(CO[C@@]23CCNC[C@H]2COCC3)CC=CCO1 | true | CC1(CCC23CCCCC2CCCC3)CCCCC1 | C1=CCC(COC23CCNCC2COCC3)OC1 | 267.369 | 73.2097 | 1.5068 | 4 | 1 |
CC1(N)CC(NCC[C@@H]2C[C@H]3CC[C@H]2C3)(C(=O)O)C1 | 2,351,244,972 | UOCBJRZZVCVOCQ-XFWYZCMDSA-N | 266.385 | 1.737 | 0 | 10 | CDAE | null | CC1(N)CC(NCC[C@@H]2C[C@H]3CC[C@H]2C3)(C(=O)O)C1 | true | CC(C)C1(CCCC2CC3CCC2C3)CC(C)(C)C1 | C1CC(NCCC2CC3CCC2C3)C1 | 266.385 | 73.7509 | 1.7369 | 3 | 3 |
Cc1cc(S(=O)(=O)N[C@@H]2CC23CC3)ccc1CN | 715,697,958 | KYZDLPLWQYYCEA-GFCCVEGCSA-N | 266.366 | 1.285 | 0 | 10 | CDAE | null | Cc1cc(S(=O)(=O)N[C@@H]2CC23CC3)ccc1CN | true | CCC1CCC(C(C)(C)CC2CC23CC3)CC1C | O=S(=O)(NC1CC12CC2)c1ccccc1 | 266.366 | 69.4639 | 1.28452 | 3 | 2 |
NCC=CCOc1cc(C(N)=O)c2ccccc2n1 | 2,119,582,864 | GIWQRNCYLZRJMY-UHFFFAOYSA-N | 257.293 | 1.227 | 0 | 10 | CDAE | null | NCC=CCOc1cc(C(N)=O)c2ccccc2n1 | true | CCCCCCC1CC2CCCCC2C(C(C)C)C1 | c1ccc2ncccc2c1 | 257.293 | 73.9503 | 1.2274 | 4 | 2 |
CN1CC[C@H](c2ccc([C@H](N)CO)cc2Br)C1 | 258,464,875 | CDXSNTQWHWCJRN-GXFFZTMASA-N | 299.212 | 1.86 | 0 | 10 | CDAE | null | CN1CC[C@H](c2ccc([C@H](N)CO)cc2Br)C1 | true | CCC(C)C1CCC(C2CCC(C)C2)C(C)C1 | c1ccc(C2CCNC2)cc1 | 299.212 | 73.0112 | 1.8603 | 3 | 2 |
COc1ccc(-c2nnnn2CCC(=O)O)cc1Cl | 76,482,428 | FFYWIAGYBSEGQJ-UHFFFAOYSA-N | 282.687 | 1.477 | 0 | 10 | CDAE | null | COc1ccc(-c2nnnn2CCC(=O)O)cc1Cl | true | CCC1CCC(C2CCCC2CCC(C)C)CC1C | c1ccc(-c2nnn[nH]2)cc1 | 282.687 | 67.0678 | 1.4768 | 6 | 1 |
CO[C@@H]1CCCN(C[C@@H](N)c2ccc(F)cn2)[C@H]1C | 2,099,127,058 | YLNBLDJIRYQWLC-ZKYQVNSYSA-N | 267.348 | 1.72 | 0 | 10 | CDAE | null | CO[C@@H]1CCCN(C[C@@H](N)c2ccc(F)cn2)[C@H]1C | true | CCC1CCCC(CC(C)C2CCC(C)CC2)C1C | c1ccc(CCN2CCCCC2)nc1 | 267.348 | 72.1894 | 1.7198 | 4 | 1 |
C[C@H]1C[C@H]1N(CCO)CC(=O)Nc1c(F)cccc1F | 2,167,105,672 | BPOPJPRMPKOPOS-JOYOIKCWSA-N | 284.306 | 1.606 | 0 | 10 | CDAE | null | C[C@H]1C[C@H]1N(CCO)CC(=O)Nc1c(F)cccc1F | true | CCCC(CC(C)CC1C(C)CCCC1C)C1CC1C | O=C(CNC1CC1)Nc1ccccc1 | 284.306 | 71.2155 | 1.606 | 3 | 2 |
CC(C)n1cncc1CNC(=O)[C@@]12CCC[C@@H]1NCC2 | 2,153,019,495 | UABDYCUCCJGEGB-DZGCQCFKSA-N | 276.384 | 1.612 | 0 | 10 | CDAE | null | CC(C)n1cncc1CNC(=O)[C@@]12CCC[C@@H]1NCC2 | true | CC(C)C1CCCC1CCC(C)C12CCCC1CCC2 | O=C(NCc1cnc[nH]1)C12CCCC1NCC2 | 276.384 | 77.1504 | 1.6124 | 4 | 2 |
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