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)[C@H]1C[C@@]12CCCN(C1C[C@H]3CSC[C@@H](C1)N3)C2 | 2,285,886,165 | MLIDUKWAIVAABS-SMGHJGIKSA-N | 296.436 | 1.409 | 0 | 10 | CDAE | null | O=C(O)[C@H]1C[C@@]12CCCN(C1C[C@H]3CSC[C@@H](C1)N3)C2 | true | CC(C)C1CC12CCCC(C1CC3CCCC(C3)C1)C2 | C1CN(C2CC3CSCC(C2)N3)CC2(C1)CC2 | 296.436 | 80.0415 | 1.4091 | 4 | 2 |
CNC[C@]1(O)CCCN(C(=O)[C@@]23CCCC[C@@H]2C3)C1 | 2,270,828,212 | VKGSUOWKFXSIPX-BPLDGKMQSA-N | 266.385 | 1.14 | 0 | 10 | CDAE | null | CNC[C@]1(O)CCCN(C(=O)[C@@]23CCCC[C@@H]2C3)C1 | true | CCCC1(C)CCCC(C(C)C23CCCCC2C3)C1 | O=C(N1CCCCC1)C12CCCCC1C2 | 266.385 | 73.6985 | 1.1396 | 3 | 2 |
COc1nn(C)cc1NC(=O)[C@@H]1C[C@H]1c1ccncc1 | 1,362,600,129 | IPMUAXKANPFCIN-WDEREUQCSA-N | 272.308 | 1.566 | 0 | 10 | CDAE | null | COc1nn(C)cc1NC(=O)[C@@H]1C[C@H]1c1ccncc1 | true | CCC1CC(C)CC1CC(C)C1CC1C1CCCCC1 | O=C(Nc1cn[nH]c1)C1CC1c1ccncc1 | 272.308 | 73.4747 | 1.5659 | 5 | 1 |
Cc1cc(N)ccc1C(=O)NC[C@H]1CCN[C@H](C)C1 | 1,876,419,469 | GIQKBXCBESAPJR-NEPJUHHUSA-N | 261.369 | 1.695 | 0 | 10 | CDAE | null | Cc1cc(N)ccc1C(=O)NC[C@H]1CCN[C@H](C)C1 | true | CC1CCCC(CCC(C)C2CCC(C)CC2C)C1 | O=C(NCC1CCNCC1)c1ccccc1 | 261.369 | 78.1133 | 1.69512 | 3 | 3 |
CCc1cc(NC(=O)Cc2cnnn2C)ccc1F | 614,691,689 | LWJAUCWGSAPSFU-UHFFFAOYSA-N | 262.288 | 1.698 | 0 | 10 | CDAE | null | CCc1cc(NC(=O)Cc2cnnn2C)ccc1F | true | CCC1CC(CC(C)CC2CCCC2C)CCC1C | O=C(Cc1cnn[nH]1)Nc1ccccc1 | 262.288 | 69.1147 | 1.6978 | 4 | 1 |
CCCN[C@@H](Cc1cc(OC)ncn1)[C@H]1[C@@H]2CCO[C@@H]21 | 2,355,552,810 | DYDBNIOPKKQLSQ-VIRABCJISA-N | 277.368 | 1.431 | 0 | 10 | CDAE | null | CCCN[C@@H](Cc1cc(OC)ncn1)[C@H]1[C@@H]2CCO[C@@H]21 | true | CCCCC(CC1CCCC(CC)C1)C1C2CCCC21 | c1cc(CCC2C3CCOC32)ncn1 | 277.368 | 75.7067 | 1.4308 | 5 | 1 |
CC[C@@H](C)[C@@H](CO)NC(=O)c1ccc(OC)c(O)c1 | 2,136,479,390 | MMCGPHAOOPOWHT-MWLCHTKSSA-N | 267.325 | 1.538 | 0 | 10 | CDAE | null | CC[C@@H](C)[C@@H](CO)NC(=O)c1ccc(OC)c(O)c1 | true | CCC(C)C(CC)CC(C)C1CCC(CC)C(C)C1 | c1ccccc1 | 267.325 | 72.4538 | 1.5376 | 4 | 3 |
CC(C)C12COC(CN(C)[C@H](C)C[C@@](C)(N)CO)(C1)C2 | 2,238,319,324 | HPTWKXUVAQNRPP-WXLSXGNJSA-N | 284.444 | 1.612 | 0 | 10 | CDAE | null | CC(C)C12COC(CN(C)[C@H](C)C[C@@](C)(N)CO)(C1)C2 | true | CCC(C)(C)CC(C)C(C)CC12CCC(C(C)C)(C1)C2 | C1OC2CC1C2 | 284.444 | 81.5752 | 1.6117 | 4 | 2 |
CO[C@H]1COC[C@H]1Nc1nc2ccc(N)cc2s1 | 2,057,140,638 | CNQVORIERRWNIB-ZJUUUORDSA-N | 265.338 | 1.704 | 0 | 10 | CDAE | null | CO[C@H]1COC[C@H]1Nc1nc2ccc(N)cc2s1 | true | CCC1CCCC1CC1CC2CCC(C)CC2C1 | c1ccc2sc(NC3CCOC3)nc2c1 | 265.338 | 73.0591 | 1.7042 | 6 | 2 |
N[C@H]1CCCN(C(=O)N(Cc2ccoc2)C2CC2)C1 | 2,269,983,611 | NRFCGQIPBIKTRU-LBPRGKRZSA-N | 263.341 | 1.787 | 0 | 10 | CDAE | null | N[C@H]1CCCN(C(=O)N(Cc2ccoc2)C2CC2)C1 | true | CC1CCCC(C(C)C(CC2CCCC2)C2CC2)C1 | O=C(N1CCCCC1)N(Cc1ccoc1)C1CC1 | 263.341 | 71.4514 | 1.7871 | 3 | 1 |
C[C@@H]1CC[C@](CC2(CO)CCCC2)(C(=O)O)C1=O | 2,327,677,695 | LWZOLKVXCWNSCM-QMTHXVAHSA-N | 254.326 | 1.999 | 0 | 10 | CDAE | null | C[C@@H]1CC[C@](CC2(CO)CCCC2)(C(=O)O)C1=O | true | CCC1(CC2(C(C)C)CCC(C)C2C)CCCC1 | O=C1CCCC1CC1CCCC1 | 254.326 | 66.0776 | 1.9992 | 3 | 2 |
CC[C@@H](C(=O)N[C@H](CCCN)C(=O)O)c1ccccc1 | 2,159,492,436 | HUQAULDLWAJTNR-CHWSQXEVSA-N | 278.352 | 1.489 | 0 | 10 | CDAE | null | CC[C@@H](C(=O)N[C@H](CCCN)C(=O)O)c1ccccc1 | true | CCCCC(CC(C)C(CC)C1CCCCC1)C(C)C | c1ccccc1 | 278.352 | 77.3289 | 1.4885 | 3 | 3 |
CC1CC(C)(C(=O)NCC2(C(=O)O)CCOCC2)C1 | 1,966,690,974 | SHLNMRKNDJJSOF-UHFFFAOYSA-N | 269.341 | 1.42 | 0 | 10 | CDAE | null | CC1CC(C)(C(=O)NCC2(C(=O)O)CCOCC2)C1 | true | CC1CC(C)(C(C)CCC2(C(C)C)CCCCC2)C1 | O=C(NCC1CCOCC1)C1CCC1 | 269.341 | 69.6365 | 1.4202 | 3 | 2 |
CC(C)[C@H](N)CCCN1CC[C@H]2OCCO[C@@H]2C1 | 2,034,293,281 | FXBCDZIGXPERHY-MGPQQGTHSA-N | 256.39 | 1.24 | 0 | 10 | CDAE | null | CC(C)[C@H](N)CCCN1CC[C@H]2OCCO[C@@H]2C1 | true | CC(C)C(C)CCCC1CCC2CCCCC2C1 | C1CC2OCCOC2CN1 | 256.39 | 72.5844 | 1.2396 | 4 | 1 |
CN(C)S(=O)(=O)c1nccn1CC1(C)CCCC1 | 2,058,716,608 | UUPQUALQNQVUTD-UHFFFAOYSA-N | 271.386 | 1.714 | 0 | 10 | CDAE | null | CN(C)S(=O)(=O)c1nccn1CC1(C)CCCC1 | true | CC(C)C(C)(C)C1CCCC1CC1(C)CCCC1 | c1cn(CC2CCCC2)cn1 | 271.386 | 69.6748 | 1.7137 | 4 | 0 |
CC[C@H](CO)Nc1ncc(Br)c(C(=O)O)n1 | 1,936,838,562 | OQMICGSIYBSTCQ-RXMQYKEDSA-N | 290.117 | 1.12 | 0 | 10 | CDAE | null | CC[C@H](CO)Nc1ncc(Br)c(C(=O)O)n1 | true | CCC(CC)CC1CCC(C)C(C(C)C)C1 | c1cncnc1 | 290.117 | 61.4788 | 1.1201 | 5 | 3 |
CN(C(=S)NC1=NCCS1)c1ccc(O)cc1 | 244,075,834 | UCCGMWRFDKZNIR-UHFFFAOYSA-N | 267.379 | 1.806 | 0 | 10 | CDAE | null | CN(C(=S)NC1=NCCS1)c1ccc(O)cc1 | true | CC1CCC(C(C)C(C)CC2CCCC2)CC1 | S=C(NC1=NCCS1)Nc1ccccc1 | 267.379 | 77.0035 | 1.8057 | 4 | 2 |
CN[C@](C)(COC)COC[C@@H](O)CC1CCCCC1 | 2,119,668,785 | BGWIXCWOHPZPBM-LSDHHAIUSA-N | 273.417 | 1.959 | 0 | 10 | CDAE | null | CN[C@](C)(COC)COC[C@@H](O)CC1CCCCC1 | true | CCCC(C)(CC)CCCC(C)CC1CCCCC1 | C1CCCCC1 | 273.417 | 77.3585 | 1.9588 | 4 | 2 |
CCOC(=O)[C@@H]1C[C@@H]1CNC[C@H]1CO[C@H]2C[C@@H]1C2 | 2,219,232,991 | JPBKDNZSHGBUTB-NAWOPXAZSA-N | 253.342 | 1.2 | 0 | 10 | CDAE | null | CCOC(=O)[C@@H]1C[C@@H]1CNC[C@H]1CO[C@H]2C[C@@H]1C2 | true | CCCC(C)C1CC1CCCC1CCC2CC1C2 | C1CC1CNCC1COC2CC1C2 | 253.342 | 67.0537 | 1.2002 | 4 | 1 |
C[S@](=O)(CCN)=Nc1ccc(F)c(F)c1F | 1,977,712,481 | MHNLDGFCYKRTMP-INIZCTEOSA-N | 252.261 | 1.792 | 0 | 10 | CDAE | null | C[S@](=O)(CCN)=Nc1ccc(F)c(F)c1F | true | CCCC(C)(C)CC1CCC(C)C(C)C1C | c1ccccc1 | 252.261 | 56.3918 | 1.7919 | 3 | 1 |
CO[C@@H]1CC([C@]2(O)CO[C@H](C(F)(F)F)C2)C[C@H]1OC | 2,130,637,983 | FDMNKUUIWRDPRV-CHWFTXMASA-N | 284.274 | 1.509 | 0 | 10 | CDAE | null | CO[C@@H]1CC([C@]2(O)CO[C@H](C(F)(F)F)C2)C[C@H]1OC | true | CCC1CC(C2(C)CCC(C(C)(C)C)C2)CC1CC | C1CCC(C2CCOC2)C1 | 284.274 | 59.6798 | 1.5087 | 4 | 1 |
CNc1nc(C)ccc1S(=O)(=O)NC[C@H]1CC[C@@H](C)O1 | 2,202,448,450 | IENQGMZAIWOZLW-GHMZBOCLSA-N | 299.396 | 1.278 | 0 | 10 | CDAE | null | CNc1nc(C)ccc1S(=O)(=O)NC[C@H]1CC[C@@H](C)O1 | true | CCC1CC(C)CCC1C(C)(C)CCC1CCC(C)C1 | O=S(=O)(NCC1CCCO1)c1cccnc1 | 299.396 | 77.2782 | 1.27752 | 5 | 2 |
CC[C@@](O)(C(F)F)[C@@H](N)c1cnc(C)n1C(F)F | 2,257,288,102 | WBHMJYDJCSOKKK-XVKPBYJWSA-N | 269.242 | 1.993 | 0 | 10 | CDAE | null | CC[C@@](O)(C(F)F)[C@@H](N)c1cnc(C)n1C(F)F | true | CCC(C)(C(C)C)C(C)C1CCC(C)C1C(C)C | c1c[nH]cn1 | 269.242 | 56.3902 | 1.99262 | 4 | 2 |
C[C@]1(C(=O)N[C@@H]2CCC[C@@H]2n2ccnc2)CC[C@H](N)C1 | 1,915,963,805 | OLSLYKWHYKOHOS-XFMPKHEZSA-N | 276.384 | 1.61 | 0 | 10 | CDAE | null | C[C@]1(C(=O)N[C@@H]2CCC[C@@H]2n2ccnc2)CC[C@H](N)C1 | true | CC1CCC(C)(C(C)CC2CCCC2C2CCCC2)C1 | O=C(NC1CCCC1n1ccnc1)C1CCCC1 | 276.384 | 76.9791 | 1.6104 | 4 | 2 |
CCc1ccc(CNC(=O)C[C@@H]2CNCCO2)cc1 | 226,311,871 | UZBNQZKQCVVYKF-CQSZACIVSA-N | 262.353 | 1.244 | 0 | 10 | CDAE | null | CCc1ccc(CNC(=O)C[C@@H]2CNCCO2)cc1 | true | CCC1CCC(CCC(C)CC2CCCCC2)CC1 | O=C(CC1CNCCO1)NCc1ccccc1 | 262.353 | 74.8934 | 1.2437 | 3 | 2 |
CO[C@]1(C)CN=C(N[C@@H]2CCO[C@@]23CCOC3)SC1 | 2,088,425,485 | ZFIYMGRJDJTTDS-RAIGVLPGSA-N | 286.397 | 1.032 | 0 | 10 | CDAE | null | CO[C@]1(C)CN=C(N[C@@H]2CCO[C@@]23CCOC3)SC1 | true | CCC1(C)CCC(CC2CCCC23CCCC3)CC1 | C1CN=C(NC2CCOC23CCOC3)SC1 | 286.397 | 75.8337 | 1.0319 | 6 | 1 |
CC1(C)[C@H](C(=O)O)[C@H]1NC(=O)Cc1cccc(F)c1 | 2,104,624,945 | MBIXIMVQAHRALE-NWDGAFQWSA-N | 265.284 | 1.594 | 0 | 10 | CDAE | null | CC1(C)[C@H](NC(=O)Cc2cccc(F)c2)[C@H]1C(=O)O | false | CC1CCCC(CC(C)CC2C(C(C)C)C2(C)C)C1 | O=C(Cc1ccccc1)NC1CC1 | 265.284 | 66.9415 | 1.5936 | 2 | 2 |
CC[C@@H]1C[C@H](NC)CN1C(=O)c1ccnn1C1CC1 | 2,121,755,419 | SNKYERRSYGMRRD-WDEREUQCSA-N | 262.357 | 1.431 | 0 | 10 | CDAE | null | CC[C@@H]1C[C@H](NC)CN1C(=O)c1ccnn1C1CC1 | true | CCC1CC(CC)C(C(C)C2CCCC2C2CC2)C1 | O=C(c1ccnn1C1CC1)N1CCCC1 | 262.357 | 73.0782 | 1.4305 | 4 | 1 |
Cc1sncc1-c1nc(OC(C)C)[nH]c(=N)n1 | 1,945,452,843 | RPNHEBXANKZCGX-UHFFFAOYSA-N | 251.315 | 1.503 | 0 | 10 | CDAE | null | Cc1sncc1-c1nc(OC(C)C)[nH]c(=N)n1 | true | CC(C)CC1CC(C)CC(C2CCCC2C)C1 | N=c1nc(-c2cnsc2)nc[nH]1 | 251.315 | 63.8464 | 1.50329 | 6 | 2 |
CCc1cc(CN2CC[C@H]3[C@H](C[C@H]3N)C2)n(CC)n1 | 2,224,662,583 | YZYSMNGDKHRVMT-BYCMXARLSA-N | 262.401 | 1.635 | 0 | 10 | CDAE | null | CCc1cc(CN2CC[C@H]3[C@H](C[C@H]3N)C2)n(CC)n1 | true | CCC1CC(CC)C(CC2CCC3C(C)CC3C2)C1 | c1cc(CN2CCC3CCC3C2)[nH]n1 | 262.401 | 76.7454 | 1.6345 | 4 | 1 |
CO[C@@H](C)CC(=O)NCC1(NC(=O)[C@H](C)CC(C)C)CC1 | 1,458,882,177 | HTKIORODOPIIGS-OLZOCXBDSA-N | 298.427 | 1.859 | 0 | 10 | CDAE | null | CO[C@@H](C)CC(=O)NCC1(NC(=O)[C@H](C)CC(C)C)CC1 | true | CCC(C)CC(C)CCC1(CC(C)C(C)CC(C)C)CC1 | C1CC1 | 298.427 | 82.8244 | 1.8586 | 3 | 2 |
Cc1nc(C(=O)N2CCO[C@@H](C(F)F)CC2)co1 | 634,159,275 | BJWHTPIPAUHEPE-SECBINFHSA-N | 260.24 | 1.479 | 0 | 10 | CDAE | null | Cc1nc(C(=O)N2CCO[C@@H](C(F)F)CC2)co1 | true | CC1CCC(C(C)C2CCCC(C(C)C)CC2)C1 | O=C(c1cocn1)N1CCCOCC1 | 260.24 | 57.5045 | 1.47922 | 4 | 0 |
CC(=O)N1CCC(C(=O)N2C[C@H]3CCC[C@@H]3C2)CC1 | 585,379,180 | FLWQNLGQLWNKKI-ZIAGYGMSSA-N | 264.369 | 1.503 | 0 | 10 | CDAE | null | CC(=O)N1CCC(C(=O)N2C[C@H]3CCC[C@@H]3C2)CC1 | true | CC(C)C1CCC(C(C)C2CC3CCCC3C2)CC1 | O=C(C1CCNCC1)N1CC2CCCC2C1 | 264.369 | 72.389 | 1.5034 | 2 | 0 |
COC(=O)[C@H](N)C(C)(C)[S@@](=O)CCC1CCCC1 | 2,074,689,016 | CSDXLGVCIMEZBV-VOJFVSQTSA-N | 275.414 | 1.594 | 0 | 10 | CDAE | null | COC(=O)[C@H](N)C(C)(C)[S@@](=O)CCC1CCCC1 | true | CCC(C)C(C)C(C)(C)C(C)CCC1CCCC1 | C1CCCC1 | 275.414 | 73.6548 | 1.5943 | 4 | 1 |
Cc1nccnc1CN1CC[C@@H](OC(F)(F)F)C1 | 2,208,712,623 | VDKZLHLFEBVRJX-SECBINFHSA-N | 261.247 | 1.896 | 0 | 10 | CDAE | null | Cc1nccnc1CN1CC[C@@H](OC(F)(F)F)C1 | true | CC1CCCCC1CC1CCC(CC(C)(C)C)C1 | c1cnc(CN2CCCC2)cn1 | 261.247 | 57.591 | 1.89572 | 4 | 0 |
Cc1cn2c(n1)CCN([C@@]1(C(=O)O)CCSC1)CC2 | 2,346,785,037 | FMNIDPMZSMIIFY-ZDUSSCGKSA-N | 281.381 | 1.01 | 0 | 10 | CDAE | null | Cc1cn2c(n1)CCN([C@@]1(C(=O)O)CCSC1)CC2 | true | CC1CC2CCC(C3(C(C)C)CCCC3)CCC2C1 | c1cn2c(n1)CCN(C1CCSC1)CC2 | 281.381 | 74.5498 | 1.00992 | 5 | 1 |
CCCOc1nc(=NC)nc(N2C[C@@H]3CC=CC[C@@H]32)[nH]1 | 2,177,157,163 | VSMJTFZKLNHRGA-QWRGUYRKSA-N | 275.356 | 1.279 | 0 | 10 | CDAE | null | CCCOc1nc(=NC)nc(N2C[C@@H]3CC=CC[C@@H]32)[nH]1 | true | CCCCC1CC(CC)CC(C2CC3CCCCC32)C1 | N=c1nc[nH]c(N2CC3CC=CCC32)n1 | 275.356 | 76.6537 | 1.2788 | 5 | 1 |
O=C(CCc1ccc(F)cc1)N[C@H]1COCC[C@@H]1O | 710,950,103 | AHNUBJBMQMQYCX-STQMWFEESA-N | 267.3 | 1.024 | 0 | 10 | CDAE | null | O=C(CCc1ccc(F)cc1)N[C@H]1COCC[C@@H]1O | true | CC1CCC(CCC(C)CC2CCCCC2C)CC1 | O=C(CCc1ccccc1)NC1CCCOC1 | 267.3 | 68.0945 | 1.0243 | 3 | 2 |
N[C@@H]1C[C@](O)(C(=O)c2cccc(OCF)c2)C12CCC2 | 2,295,853,394 | VACWIANENZQJIF-DOMZBBRYSA-N | 279.311 | 1.808 | 0 | 10 | CDAE | null | N[C@@H]1C[C@](O)(C(=O)c2cccc(OCF)c2)C12CCC2 | true | CCCC1CCCC(C(C)C2(C)CC(C)C23CCC3)C1 | O=C(c1ccccc1)C1CCC12CCC2 | 279.311 | 71.2017 | 1.8075 | 4 | 2 |
C[C@H]1C[C@H](CN)CN1S(=O)(=O)c1cccc2[nH]ccc12 | 2,174,933,693 | WZCRNVXMKLJMMV-WDEREUQCSA-N | 293.392 | 1.526 | 0 | 10 | CDAE | null | C[C@H]1C[C@H](CN)CN1S(=O)(=O)c1cccc2[nH]ccc12 | true | CCC1CC(C)C(C(C)(C)C2CCCC3CCCC32)C1 | O=S(=O)(c1cccc2[nH]ccc12)N1CCCC1 | 293.392 | 78.8139 | 1.5257 | 3 | 2 |
CCCNC[C@@H](C)NC(=O)c1ccc2nn[nH]c2c1 | 1,715,962,149 | ZCJWIMPYYQFVBX-SECBINFHSA-N | 261.329 | 1.076 | 0 | 10 | CDAE | null | CCCNC[C@@H](C)NC(=O)c1ccc2nn[nH]c2c1 | true | CCCCCC(C)CC(C)C1CCC2CCCC2C1 | c1ccc2[nH]nnc2c1 | 261.329 | 73.9776 | 1.0758 | 4 | 3 |
CCc1cc(CN[C@@H](CC)[C@@H]2CCOC2)n(C)n1 | 2,072,331,269 | LGWMSYGTTABOOU-RISCZKNCSA-N | 251.374 | 1.887 | 0 | 10 | CDAE | null | CCc1cc(CN[C@@H](CC)[C@@H]2CCOC2)n(C)n1 | true | CCC1CC(C)C(CCC(CC)C2CCCC2)C1 | c1cc(CNCC2CCOC2)[nH]n1 | 251.374 | 72.4307 | 1.8872 | 4 | 1 |
Cc1ccc(O)c(CN2C[C@@H](N)CC(F)(F)C2)n1 | 1,206,139,623 | LXXQTKUNWWXKGR-VIFPVBQESA-N | 257.284 | 1.264 | 0 | 10 | CDAE | null | Cc1ccc(O)c(CN2C[C@@H](N)CC(F)(F)C2)n1 | true | CC1CCC(C)C(CC2CC(C)CC(C)(C)C2)C1 | c1ccc(CN2CCCCC2)nc1 | 257.284 | 63.4552 | 1.26392 | 4 | 2 |
CCN(C(=O)c1cc(C(N)=O)cs1)[C@@H]1CCOC1 | 361,192,202 | WEAKZLXHJRMLKS-SECBINFHSA-N | 268.338 | 1.098 | 0 | 10 | CDAE | null | CCN(C(=O)c1cc(C(N)=O)cs1)[C@@H]1CCOC1 | true | CCC(C1CCCC1)C(C)C1CCC(C(C)C)C1 | O=C(NC1CCOC1)c1cccs1 | 268.338 | 68.7714 | 1.098 | 4 | 1 |
CCO[C@@H]1C[C@@H](Nc2ncnc3[nH]ccc23)[C@@H]1n1cccn1 | 555,262,224 | HZJSKUAGNDPNQD-UPJWGTAASA-N | 298.35 | 1.985 | 0 | 10 | CDAE | null | CCO[C@@H]1C[C@@H](Nc2ncnc3[nH]ccc23)[C@@H]1n1cccn1 | true | CCCC1CC(CC2CCCC3CCCC32)C1C1CCCC1 | c1cnn(C2CCC2Nc2ncnc3[nH]ccc23)c1 | 298.35 | 82.5944 | 1.985 | 6 | 2 |
C[C@@H](CCCO)CNC(=O)C[C@H](CN)C1CCCC1 | 686,963,780 | UHFUMMFQLYILNU-GXTWGEPZSA-N | 270.417 | 1.666 | 0 | 10 | CDAE | null | C[C@@H](CCCO)CNC(=O)C[C@H](CN)C1CCCC1 | true | CCCCC(C)CCC(C)CC(CC)C1CCCC1 | C1CCCC1 | 270.417 | 77.6129 | 1.6664 | 3 | 3 |
C[C@@H]1NCC[C@@H]1C(=O)NC[C@H]1CC(C)(C)OC1(C)C | 709,757,050 | XYAVLPJYKJXEFR-TUAOUCFPSA-N | 268.401 | 1.694 | 0 | 10 | CDAE | null | C[C@@H]1NCC[C@@H]1C(=O)NC[C@H]1CC(C)(C)OC1(C)C | true | CC1CCCC1C(C)CCC1CC(C)(C)CC1(C)C | O=C(NCC1CCOC1)C1CCNC1 | 268.401 | 75.9314 | 1.6943 | 3 | 2 |
O=C1NC(=O)C2(CCCC2)C(=O)N1CCc1cnsc1 | 2,280,122,737 | OKWDKDURHFHTGL-UHFFFAOYSA-N | 293.348 | 1.324 | 0 | 10 | CDAE | null | O=C1NC(=O)C2(CCCC2)C(=O)N1CCc1cnsc1 | true | CC1CC(C)C2(CCCC2)C(C)C1CCC1CCCC1 | O=C1NC(=O)C2(CCCC2)C(=O)N1CCc1cnsc1 | 293.348 | 71.9707 | 1.3244 | 5 | 1 |
CCOC(=O)[C@@H]1CCCN1CCCO[C@H]1CCOC1 | 699,921,579 | KOBTWHORROYNRL-STQMWFEESA-N | 271.357 | 1.21 | 0 | 10 | CDAE | null | CCOC(=O)[C@@H]1CCCN1CCCO[C@H]1CCOC1 | true | CCCC(C)C1CCCC1CCCCC1CCCC1 | C1CCN(CCCOC2CCOC2)C1 | 271.357 | 71.021 | 1.2095 | 5 | 0 |
CN[C@H](c1nnc(C)n1C1CC1)C12CC(C)(CO1)C2 | 2,140,274,973 | WNYFNTMDWYMZQF-LMWSTFAQSA-N | 262.357 | 1.751 | 0 | 10 | CDAE | null | CN[C@H](c1nnc(C)n1C1CC1)C12CC(C)(CO1)C2 | true | CCC(C1CCC(C)C1C1CC1)C12CCC(C)(C1)C2 | c1nnc(CC23CC(CO2)C3)n1C1CC1 | 262.357 | 70.8547 | 1.75102 | 5 | 1 |
CCCCOCCNC(=O)N[C@@H]1CCC[C@@H]1C(=O)O | 85,341,048 | XQVJDYMXYHAEOJ-WDEREUQCSA-N | 272.345 | 1.356 | 0 | 10 | CDAE | null | CCCCOCCNC(=O)N[C@@H]1CCC[C@@H]1C(=O)O | true | CCCCCCCCC(C)CC1CCCC1C(C)C | C1CCCC1 | 272.345 | 71.0262 | 1.3556 | 3 | 3 |
CC[C@@H]1C[C@H](C(=O)O)N(C(=O)N2CCCC[C@H](O)C2)C1 | 2,169,265,649 | ZRMPZBMCMFPBQI-GRYCIOLGSA-N | 284.356 | 1.138 | 0 | 10 | CDAE | null | CC[C@@H]1C[C@H](C(=O)O)N(C(=O)N2CCCC[C@H](O)C2)C1 | true | CCC1CC(C(C)C)C(C(C)C2CCCCC(C)C2)C1 | O=C(N1CCCCCC1)N1CCCC1 | 284.356 | 73.3546 | 1.1383 | 3 | 2 |
CCN(CC)CCS(=O)(=O)N(C)CCc1ccncc1 | 340,048,112 | NWYFWYVARBSBCU-UHFFFAOYSA-N | 299.44 | 1.228 | 0 | 10 | CDAE | null | CCN(CC)CCS(=O)(=O)N(C)CCc1ccncc1 | true | CCC(CC)CCC(C)(C)C(C)CCC1CCCCC1 | c1ccncc1 | 299.44 | 82.1458 | 1.2275 | 4 | 0 |
CCOC(=O)[C@H](N)CC[S@](=O)C[C@@]1(C)C[C@@H]1C | 2,019,048,149 | ZOHSUJWLMIVBSW-XLKPWHTISA-N | 261.387 | 1.062 | 0 | 10 | CDAE | null | CCOC(=O)[C@H](N)CC[S@](=O)C[C@@]1(C)C[C@@H]1C | true | CCCC(C)C(C)CCC(C)CC1(C)CC1C | C1CC1 | 261.387 | 68.9898 | 1.0617 | 4 | 1 |
N=c1[nH]ccc(C(=O)N[C@H]2CCCn3ccnc32)c1F | 2,195,443,244 | FZYLKHXELHXZGT-VIFPVBQESA-N | 275.287 | 1.095 | 0 | 10 | CDAE | null | N=c1[nH]ccc(C(=O)N[C@H]2CCCn3ccnc32)c1F | true | CC1CCCC(C(C)CC2CCCC3CCCC32)C1C | N=c1cc(C(=O)NC2CCCn3ccnc32)cc[nH]1 | 275.287 | 68.2736 | 1.09467 | 4 | 3 |
CCS(=O)(=O)[C@H]1CSCCN1Cc1ccccn1 | 2,075,125,234 | FWSQDVAUWMEPBO-LBPRGKRZSA-N | 286.422 | 1.391 | 0 | 10 | CDAE | null | CCS(=O)(=O)[C@H]1CSCCN1Cc1ccccn1 | true | CCC(C)(C)C1CCCCC1CC1CCCCC1 | c1ccc(CN2CCSCC2)nc1 | 286.422 | 75.2208 | 1.3912 | 5 | 0 |
CCCN=c1[nH]sc(=N[C@H]2Cc3ccccc3[C@H]2N)[nH]1 | 2,173,896,017 | BAARTRHDFJYONR-NWDGAFQWSA-N | 289.408 | 1.24 | 0 | 10 | CDAE | null | CCCN=c1[nH]sc(=N[C@H]2Cc3ccccc3[C@H]2N)[nH]1 | true | CCCCC1CCC(CC2CC3CCCCC3C2C)C1 | N=c1[nH]sc(=NC2Cc3ccccc3C2)[nH]1 | 289.408 | 80.1668 | 1.2404 | 4 | 3 |
COCCNCc1cn(C[C@H]2OCC[C@@H]2C)nc1OC | 2,283,817,132 | ZTVNTOUVHOIGLS-WCQYABFASA-N | 283.372 | 1.053 | 0 | 10 | CDAE | null | COCCNCc1cn(C[C@H]2OCC[C@@H]2C)nc1OC | true | CCCCCCC1CC(CC2CCCC2C)CC1CC | c1cnn(CC2CCCO2)c1 | 283.372 | 75.8827 | 1.0527 | 6 | 1 |
CC(C)N1C[C@@H](O)[C@H](N2CCC[C@@H]2[C@H]2CCCC2=O)C1 | 2,354,233,722 | SIJZBNUNIUICMJ-IXYNUQLISA-N | 280.412 | 1.274 | 0 | 10 | CDAE | null | CC(C)N1C[C@@H](O)[C@H](N2CCC[C@@H]2[C@H]2CCCC2=O)C1 | true | CC(C)C1CC(C)C(C2CCCC2C2CCCC2C)C1 | O=C1CCCC1C1CCCN1C1CCNC1 | 280.412 | 78.5798 | 1.2735 | 4 | 1 |
C[C@H](NC(=O)C(=O)N[C@@H]1CC[C@H](C(=O)O)C1)C1CCCC1 | 647,583,710 | AIOQAZSVTXAJEP-ZMLRMANQSA-N | 296.367 | 1.051 | 0 | 10 | CDAE | null | C[C@H](NC(=O)C(=O)N[C@@H]1CC[C@H](C(=O)O)C1)C1CCCC1 | true | CC(C)C1CCC(CC(C)C(C)CC(C)C2CCCC2)C1 | O=C(NCC1CCCC1)C(=O)NC1CCCC1 | 296.367 | 76.4702 | 1.0508 | 3 | 3 |
CC(C)(C)C1CC(S(=O)(=O)N[C@]2(C)CCNC2=O)C1 | 2,208,540,414 | UFKZCJYCOFYPJZ-SRHKJQAYSA-N | 288.413 | 1.009 | 0 | 10 | CDAE | null | CC(C)(C)C1CC(S(=O)(=O)N[C@]2(C)CCNC2=O)C1 | true | CC1CCCC1(C)CC(C)(C)C1CC(C(C)(C)C)C1 | O=C1NCCC1NS(=O)(=O)C1CCC1 | 288.413 | 74.0542 | 1.0091 | 3 | 2 |
O=C(Nc1ccc(C(F)(F)F)nc1)[C@@H]1CCNO1 | 2,035,830,090 | NHZQWMSJQGDRIK-ZETCQYMHSA-N | 261.203 | 1.332 | 0 | 10 | CDAE | null | O=C(Nc1ccc(C(F)(F)F)nc1)[C@@H]1CCNO1 | true | CC(CC1CCC(C(C)(C)C)CC1)C1CCCC1 | O=C(Nc1cccnc1)C1CCNO1 | 261.203 | 55.3614 | 1.3324 | 4 | 2 |
CO[C@H](C)C(=O)NC[C@H](C)N(C)C(=O)C1(C)CCCCC1 | 1,404,319,163 | UVFGGLRIVKFGPO-QWHCGFSZSA-N | 298.427 | 1.955 | 0 | 10 | CDAE | null | CO[C@H](C)C(=O)NC[C@H](C)N(C)C(=O)C1(C)CCCCC1 | true | CCC(C)C(C)CCC(C)C(C)C(C)C1(C)CCCCC1 | C1CCCCC1 | 298.427 | 82.9047 | 1.9548 | 3 | 1 |
Cn1cnc2ncnc(NCc3cncn3C3CC3)c21 | 2,287,116,667 | OFOZUOHGZTZZAG-UHFFFAOYSA-N | 269.312 | 1.507 | 0 | 10 | CDAE | null | Cn1cnc2ncnc(NCc3cncn3C3CC3)c21 | true | CC1CCC2CCCC(CCC3CCCC3C3CC3)C12 | c1nc(NCc2cncn2C2CC2)c2[nH]cnc2n1 | 269.312 | 74.1287 | 1.5068 | 7 | 1 |
CS[C@@H]1COC[C@@H]1NC(=O)c1cc(N)c(C)s1 | 2,026,370,963 | LNHJFYGSMVCVBX-WCBMZHEXSA-N | 272.395 | 1.499 | 0 | 10 | CDAE | null | CS[C@@H]1COC[C@@H]1NC(=O)c1cc(N)c(C)s1 | true | CCC1CCCC1CC(C)C1CC(C)C(C)C1 | O=C(NC1CCOC1)c1cccs1 | 272.395 | 72.8446 | 1.49892 | 5 | 2 |
COC(=O)CN[C@@H]1CCC[C@H]1CNC(=O)OC(C)(C)C | 89,146,987 | GHAJHZBCEOLRCO-WDEREUQCSA-N | 286.372 | 1.442 | 0 | 10 | CDAE | null | COC(=O)CN[C@@H]1CCC[C@H]1CNC(=O)OC(C)(C)C | true | CCC(C)CCC1CCCC1CCC(C)CC(C)(C)C | C1CCCC1 | 286.372 | 75.3844 | 1.4424 | 5 | 2 |
CCc1ccccc1CN[C@@H](CO)CNC(=O)[C@@H](F)CC | 1,403,696,587 | GLDQLBYCFPWGHT-CABCVRRESA-N | 296.386 | 1.564 | 0 | 10 | CDAE | null | CCc1ccccc1CN[C@@H](CO)CNC(=O)[C@@H](F)CC | true | CCC(CCC(C)C(C)CC)CCC1CCCCC1CC | c1ccccc1 | 296.386 | 81.7302 | 1.5638 | 3 | 3 |
COCc1cnccc1C(=O)N1CC[C@@](C)(CCO)C1 | 2,188,439,885 | IMKVRBCWXMKACU-HNNXBMFYSA-N | 278.352 | 1.463 | 0 | 10 | CDAE | null | COCc1cnccc1C(=O)N1CC[C@@](C)(CCO)C1 | true | CCCC1CCCCC1C(C)C1CCC(C)(CCC)C1 | O=C(c1ccncc1)N1CCCC1 | 278.352 | 75.2803 | 1.4626 | 4 | 1 |
O=C(O)[C@@]1(CCF)CCCN1S(=O)(=O)CC1CC1 | 2,082,296,679 | IHDHUJOSJUTFON-NSHDSACASA-N | 279.333 | 1.005 | 0 | 10 | CDAE | null | O=C(O)[C@@]1(CCF)CCCN1S(=O)(=O)CC1CC1 | true | CCCC1(C(C)C)CCCC1C(C)(C)CC1CC1 | O=S(=O)(CC1CC1)N1CCCC1 | 279.333 | 63.4096 | 1.005 | 3 | 1 |
CCCN1CCC(CN[C@@H]2CNCC[C@H]2C)CC1 | 422,736,570 | GOQHNBVVKKWHHI-UKRRQHHQSA-N | 253.434 | 1.696 | 0 | 10 | CDAE | null | CCCN1CCC(CN[C@@H]2CNCC[C@H]2C)CC1 | true | CCCC1CCC(CCC2CCCCC2C)CC1 | C1CNCC(NCC2CCNCC2)C1 | 253.434 | 77.8964 | 1.696 | 3 | 2 |
CC[C@H](N)CN(CC)Cc1cc(=O)n2ccsc2n1 | 1,974,097,733 | RTWARBHDQOPIAW-JTQLQIEISA-N | 280.397 | 1.315 | 0 | 10 | CDAE | null | CC[C@H](N)CN(CC)Cc1cc(=O)n2ccsc2n1 | true | CCC(C)CC(CC)CC1CC(C)C2CCCC2C1 | O=c1ccnc2sccn12 | 280.397 | 78.5564 | 1.3152 | 6 | 1 |
CC(C)Oc1cncc([C@@]2(O)CCN[C@@H]3CC[C@@H]32)c1 | 2,330,832,401 | VFSMYKKQQZFENI-ZNMIVQPWSA-N | 262.353 | 1.828 | 0 | 10 | CDAE | null | CC(C)Oc1cncc([C@@]2(O)CCN[C@@H]3CC[C@@H]32)c1 | true | CC(C)CC1CCCC(C2(C)CCCC3CCC32)C1 | c1cncc(C2CCNC3CCC32)c1 | 262.353 | 73.0295 | 1.8283 | 4 | 2 |
C[C@@H](CO)CN(C)C(=O)c1c[nH]c2ccccc2c1=O | 688,659,034 | RFVGLTFICHKERC-SNVBAGLBSA-N | 274.32 | 1.229 | 0 | 10 | CDAE | null | C[C@@H](CO)CN(C)C(=O)c1c[nH]c2ccccc2c1=O | true | CCC(C)CC(C)C(C)C1CCC2CCCCC2C1C | O=c1cc[nH]c2ccccc12 | 274.32 | 77.779 | 1.2285 | 3 | 2 |
C[C@@H]1[C@H](NC(=O)[C@]2(CCF)CCCN2)C2CCN1CC2 | 2,202,109,220 | IDUPCLXCIMKQOT-OSAQELSMSA-N | 283.391 | 1.067 | 0 | 10 | CDAE | null | C[C@@H]1[C@H](NC(=O)[C@]2(CCF)CCCN2)C2CCN1CC2 | true | CCCC1(C(C)CC2C3CCC(CC3)C2C)CCCC1 | O=C(NC1CN2CCC1CC2)C1CCCN1 | 283.391 | 76.2494 | 1.0671 | 3 | 2 |
CCNCCC[C@H](O)c1ccc2c(c1)N(C)C(=O)CO2 | 76,858,732 | UJLIXFBUYVLYEM-ZDUSSCGKSA-N | 278.352 | 1.465 | 0 | 10 | CDAE | null | CCNCCC[C@H](O)c1ccc2c(c1)N(C)C(=O)CO2 | true | CCCCCCC(C)C1CCC2CCC(C)C(C)C2C1 | O=C1COc2ccccc2N1 | 278.352 | 78.0845 | 1.4649 | 4 | 2 |
Cn1c(C2(CO)CNC2)nc2c(Br)cccc21 | 2,004,107,938 | ULUNYEJTBASILR-UHFFFAOYSA-N | 296.168 | 1.169 | 0 | 10 | CDAE | null | Cn1c(C2(CO)CNC2)nc2c(Br)cccc21 | true | CCC1(C2CC3C(C)CCCC3C2C)CCC1 | c1ccc2[nH]c(C3CNC3)nc2c1 | 296.168 | 70.0475 | 1.1691 | 4 | 2 |
NCCCN(CC(F)(F)F)C(=O)N[C@H]1CCSC1 | 2,254,177,968 | RZRBDJWUGJBSBZ-QMMMGPOBSA-N | 285.335 | 1.415 | 0 | 10 | CDAE | null | NCCCN(CC(F)(F)F)C(=O)N[C@H]1CCSC1 | true | CCCCC(CC(C)(C)C)C(C)CC1CCCC1 | C1CCSC1 | 285.335 | 65.5611 | 1.4146 | 3 | 2 |
COc1nc(N(C)CC2[C@@H]3CC[C@@H]23)c(CO)s1 | 1,997,520,856 | ZFIMSYHTEKSAGN-HTQZYQBOSA-N | 254.355 | 1.736 | 0 | 10 | CDAE | null | COc1nc(N(C)CC2[C@@H]3CC[C@@H]23)c(CO)s1 | true | CCC1CC(CC)C(C(C)CC2C3CCC32)C1 | c1nc(NCC2C3CCC32)cs1 | 254.355 | 67.5628 | 1.7362 | 5 | 1 |
CN[C@@H]1[C@H](N(C)[C@H]2CCOC[C@H]2C)COCC12CCC2 | 2,150,780,962 | OIIINWNCFVZJBA-LXTVHRRPSA-N | 282.428 | 1.5 | 0 | 10 | CDAE | null | CN[C@@H]1[C@H](N(C)[C@H]2CCOC[C@H]2C)COCC12CCC2 | true | CCC1C(C(C)C2CCCCC2C)CCCC12CCC2 | C1CC2(C1)COCC(NC1CCOCC1)C2 | 282.428 | 79.8897 | 1.5003 | 4 | 1 |
C[C@@H]1CCC[C@@H](COCc2ncncc2C(=O)O)O1 | 2,338,723,479 | XNCZKNFRPSMEQS-ZJUUUORDSA-N | 266.297 | 1.649 | 0 | 10 | CDAE | null | C[C@@H]1CCC[C@@H](COCc2ncncc2C(=O)O)O1 | true | CC1CCCC(CCCC2CCCCC2C(C)C)C1 | c1cc(COCC2CCCCO2)ncn1 | 266.297 | 66.8333 | 1.649 | 5 | 1 |
COCC1(OC)CCN(c2cc(C)c(N)cn2)CC1 | 2,095,492,260 | KAIGOAZOKWZLEZ-UHFFFAOYSA-N | 265.357 | 1.604 | 0 | 10 | CDAE | null | COCC1(OC)CCN(c2cc(C)c(N)cn2)CC1 | true | CCCC1(CC)CCC(C2CCC(C)C(C)C2)CC1 | c1ccc(N2CCCCC2)nc1 | 265.357 | 76.4494 | 1.60402 | 5 | 1 |
O=Cc1c(Cl)ncnc1N[C@@H]1CC[C@H]2C[C@@H]1CO2 | 2,312,718,738 | NPIGIZWGGQFOAG-KHQFGBGNSA-N | 267.716 | 1.922 | 0 | 10 | CDAE | null | O=Cc1c(Cl)ncnc1N[C@@H]1CC[C@H]2C[C@@H]1CO2 | true | CCC1C(C)CCCC1CC1CCC2CCC1C2 | c1cc(NC2CCC3CC2CO3)ncn1 | 267.716 | 66.9212 | 1.9219 | 5 | 1 |
COc1cccc(CCC(=O)NC[C@@H]2CCCN2C)c1 | 49,096,070 | CTHYAHQVYVGBGZ-AWEZNQCLSA-N | 276.38 | 1.838 | 0 | 10 | CDAE | null | COc1cccc(CCC(=O)NC[C@@H]2CCCN2C)c1 | true | CCC1CCCC(CCC(C)CCC2CCCC2C)C1 | O=C(CCc1ccccc1)NCC1CCCN1 | 276.38 | 79.9767 | 1.8382 | 3 | 1 |
CN1CCC[C@H]1CN(C)[C@]1(CN)CCC(C)(C)C1 | 129,667,485 | GBWYIFVRSASNDU-DZGCQCFKSA-N | 253.434 | 1.92 | 0 | 10 | CDAE | null | CN1CCC[C@H]1CN(C)[C@]1(CN)CCC(C)(C)C1 | true | CCC1(C(C)CC2CCCC2C)CCC(C)(C)C1 | C1CCC(NCC2CCCN2)C1 | 253.434 | 77.6994 | 1.92 | 3 | 1 |
CCN1CCO[C@H](CN[C@@H]2CCC(C)(C)C[C@@H]2CN)C1 | 1,927,076,238 | PYWUOMDKYBMRPJ-RBSFLKMASA-N | 283.46 | 1.45 | 0 | 10 | CDAE | null | CCN1CCO[C@H](CN[C@@H]2CCC(C)(C)C[C@@H]2CN)C1 | true | CCC1CCCC(CCC2CCC(C)(C)CC2CC)C1 | C1CCC(NCC2CNCCO2)CC1 | 283.46 | 83.8211 | 1.4503 | 4 | 2 |
COC[C@@](C)(CN)N(C)CCc1cccc(C)n1 | 689,753,591 | ALLOGADLNLNQNL-CQSZACIVSA-N | 251.374 | 1.228 | 0 | 10 | CDAE | null | COC[C@@](C)(CN)N(C)CCc1cccc(C)n1 | true | CCCC(C)(CC)C(C)CCC1CCCC(C)C1 | c1ccncc1 | 251.374 | 74.6434 | 1.22812 | 4 | 1 |
O=C(O)[C@@]1(CCF)CCCN1C1C[C@@H]2CC[C@H](C1)O2 | 2,137,532,965 | FBVKSNMYYZQOAW-CMGMYYOESA-N | 271.332 | 1.975 | 0 | 10 | CDAE | null | O=C(O)[C@@]1(CCF)CCCN1C1C[C@H]2CC[C@@H](C1)O2 | false | CCCC1(C(C)C)CCCC1C1CC2CCC(C2)C1 | C1CCN(C2CC3CCC(C2)O3)C1 | 271.332 | 67.8158 | 1.9752 | 3 | 1 |
CCCSC1CCN(CC[C@H](N)C(=O)OC)CC1 | 1,921,698,583 | NQUAATGQNMNDNB-LBPRGKRZSA-N | 274.43 | 1.484 | 0 | 10 | CDAE | null | CCCSC1CCN(CC[C@H](N)C(=O)OC)CC1 | true | CCCCC1CCC(CCC(C)C(C)CC)CC1 | C1CCNCC1 | 274.43 | 76.8194 | 1.4844 | 5 | 1 |
CCO[C@@H]1CCN(C[C@H]2CCOC(C)(C)[C@@H]2NC)C1 | 2,097,521,432 | QMCZYSHBOFCOEA-MGPQQGTHSA-N | 270.417 | 1.5 | 0 | 10 | CDAE | null | CCO[C@@H]1CCN(C[C@H]2CCOC(C)(C)[C@@H]2NC)C1 | true | CCCC1CCC(CC2CCCC(C)(C)C2CC)C1 | C1CCN(CC2CCOCC2)C1 | 270.417 | 77.4567 | 1.5003 | 4 | 1 |
Cc1ncc([C@]2(OCCN)C[C@@H]3[C@H]2[C@H]2CC[C@H]3O2)n1C | 2,293,239,458 | CGCRCXUOBBKNMH-SIJPQNPESA-N | 277.368 | 1.096 | 0 | 10 | CDAE | null | Cc1ncc([C@]2(OCCN)C[C@@H]3[C@H]2[C@H]2CC[C@H]3O2)n1C | true | CCCCC1(C2CCC(C)C2C)CC2C3CCC(C3)C21 | c1ncc(C2CC3C4CCC(O4)C23)[nH]1 | 277.368 | 74.1214 | 1.09642 | 5 | 1 |
COCCN(C(=O)[C@@H]1[C@@H](N)[C@H]2CCC[C@H]21)C1CCCC1 | 2,355,398,061 | HOAYRWBBFRMJPX-QPSCCSFWSA-N | 280.412 | 1.777 | 0 | 10 | CDAE | null | COCCN(C(=O)[C@@H]1[C@@H](N)[C@H]2CCC[C@H]21)C1CCCC1 | true | CCCCC(C1CCCC1)C(C)C1C(C)C2CCCC21 | O=C(NC1CCCC1)C1CC2CCCC21 | 280.412 | 78.1414 | 1.7774 | 3 | 1 |
C[C@@H](C(=O)NC1CCCC1)N(C[C@@H](C)C(N)=S)C1CC1 | 2,169,878,833 | QPUPEHHAQZYCDS-MNOVXSKESA-N | 297.468 | 1.82 | 0 | 10 | CDAE | null | C[C@H](CN(C1CC1)[C@@H](C)C(=O)NC1CCCC1)C(N)=S | false | CC(C)C(C)CC(C1CC1)C(C)C(C)CC1CCCC1 | O=C(CNC1CC1)NC1CCCC1 | 297.468 | 85.5381 | 1.8203 | 3 | 2 |
CCNCCCCS(=O)(=O)N(C)C[C@H]1C[C@@H]1C1CC1 | 698,312,072 | MUQTWHUCSCKCTG-ZIAGYGMSSA-N | 288.457 | 1.684 | 0 | 10 | CDAE | null | CCNCCCCS(=O)(=O)N(C)C[C@H]1C[C@@H]1C1CC1 | true | CCCCCCCC(C)(C)C(C)CC1CC1C1CC1 | C1CC1C1CC1 | 288.457 | 78.5155 | 1.6838 | 3 | 1 |
Cn1ncc(F)c1[C@H](NN)[C@@H]1CC[C@H]2[C@H]1C2(F)F | 2,040,539,874 | BBRAOJGXBQGNLD-CRYJXSNHSA-N | 260.263 | 1.355 | 0 | 10 | CDAE | null | Cn1ncc(F)c1[C@H](NN)[C@@H]1CC[C@H]2[C@H]1C2(F)F | true | CCC(C1CCC2C1C2(C)C)C1C(C)CCC1C | c1cc(CC2CCC3CC23)[nH]n1 | 260.263 | 57.8811 | 1.3549 | 4 | 2 |
CCCN1CCCN(C[C@@H]2CC[C@@](F)(CN)C2)CC1 | 2,113,695,160 | KAGRDRNZXHLVKX-CABCVRRESA-N | 271.424 | 1.871 | 0 | 10 | CDAE | null | CCCN1CCCN(C[C@@H]2CC[C@@](F)(CN)C2)CC1 | true | CCCC1CCCC(CC2CCC(C)(CC)C2)CC1 | C1CCC(CN2CCCNCC2)C1 | 271.424 | 78.0224 | 1.8712 | 3 | 1 |
C[C@H]1C[C@H](CN[C@@H]2CCC[C@@H](O)[C@@H]2O)C[C@@H](C)O1 | 2,217,646,858 | QUMVRLYCECWWFN-KLVXDSBYSA-N | 257.374 | 1.054 | 0 | 10 | CDAE | null | C[C@@H]1C[C@@H](CN[C@@H]2CCC[C@@H](O)[C@@H]2O)C[C@H](C)O1 | false | CC1CC(C)CC(CCC2CCCC(C)C2C)C1 | C1CCC(NCC2CCOCC2)CC1 | 257.374 | 70.3883 | 1.0539 | 4 | 3 |
CCCn1ncc(OC)c1N[C@@H]1CCCC[C@H]1N | 2,044,159,134 | TVNPMXBDZVYZHJ-GHMZBOCLSA-N | 252.362 | 1.984 | 0 | 10 | CDAE | null | CCCn1ncc(OC)c1N[C@@H]1CCCC[C@H]1N | true | CCCC1CCC(CC)C1CC1CCCCC1C | c1cc(NC2CCCCC2)[nH]n1 | 252.362 | 72.9241 | 1.9835 | 5 | 2 |
CCN[C@@H](C)c1cccnc1N1C[C@@H]2C[C@H](O)[C@H]1C2 | 2,330,782,154 | QVYUADNHWQFJRJ-VTPLQMEGSA-N | 261.369 | 1.712 | 0 | 10 | CDAE | null | CCN[C@@H](C)c1cccnc1N1C[C@H]2C[C@@H]1[C@@H](O)C2 | false | CCCC(C)C1CCCCC1C1CC2CC(C)C1C2 | c1ccc(N2CC3CCC2C3)nc1 | 261.369 | 76.1935 | 1.7116 | 4 | 2 |
N[C@H](C[C@H]1C[C@@H]2CC[C@@H]2C1)[C@]1(O)CCN(C2CC2)C1 | 1,885,935,907 | ZYKDRZSOZAVTHM-QUEVPRLRSA-N | 264.413 | 1.739 | 0 | 10 | CDAE | null | N[C@H](C[C@@H]1C[C@H]2CC[C@H]2C1)[C@]1(O)CCN(C2CC2)C1 | false | CC(CC1CC2CCC2C1)C1(C)CCC(C2CC2)C1 | C(CC1CCN(C2CC2)C1)C1CC2CCC2C1 | 264.413 | 75.6922 | 1.7392 | 3 | 2 |
CC(C)(C)CCN1CC(NC(=O)CCCn2cncn2)C1 | 1,404,817,993 | FBOPFLJPUQGMPP-UHFFFAOYSA-N | 293.415 | 1.295 | 0 | 10 | CDAE | null | CC(C)(C)CCN1CC(NC(=O)CCCn2cncn2)C1 | true | CC(CCCC1CCCC1)CC1CC(CCC(C)(C)C)C1 | O=C(CCCn1cncn1)NC1CNC1 | 293.415 | 81.6987 | 1.2949 | 5 | 1 |
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