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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
NC(=O)CCCCN1CCc2cc(F)ccc2C1 | 2,075,132,765 | FOAIDPDCZYHJPH-UHFFFAOYSA-N | 250.317 | 1.839 | 0 | 10 | CDAE | null | NC(=O)CCCCN1CCc2cc(F)ccc2C1 | true | CC(C)CCCCC1CCC2CC(C)CCC2C1 | c1ccc2c(c1)CCNC2 | 250.317 | 68.4264 | 1.8394 | 2 | 1 |
CCOC(=O)C1CCC(CC(=O)NCCCON)CC1 | 2,187,690,890 | BCALOBAKTIPSKE-UHFFFAOYSA-N | 286.372 | 1.143 | 0 | 10 | CDAE | null | CCOC(=O)C1CCC(CC(=O)NCCCON)CC1 | true | CCCCCCC(C)CC1CCC(C(C)CCC)CC1 | C1CCCCC1 | 286.372 | 74.4641 | 1.1426 | 5 | 2 |
CC1([C@](C)(O)[C@@H](N)c2cc3n(n2)CCOC3)CCC1 | 2,142,324,483 | RSEWJWIULTUFKF-GXTWGEPZSA-N | 265.357 | 1.354 | 0 | 10 | CDAE | null | CC1([C@](C)(O)[C@@H](N)c2cc3n(n2)CCOC3)CCC1 | true | CC(C1CC2CCCCC2C1)C(C)(C)C1(C)CCC1 | c1c(CCC2CCC2)nn2c1COCC2 | 265.357 | 71.3932 | 1.3543 | 5 | 2 |
CCC1(CN(C)[C@@H]2[C@H](O)C[C@H]3COC[C@@H]23)CCC1 | 2,069,327,133 | NVROEDIXXWBVJJ-DGAVXFQQSA-N | 253.386 | 1.894 | 0 | 10 | CDAE | null | CCC1(CN(C)[C@H]2[C@@H]3COC[C@@H]3C[C@H]2O)CCC1 | false | CCC1(CC(C)C2C(C)CC3CCCC32)CCC1 | C1CC(CNC2CCC3COCC32)C1 | 253.386 | 71.4158 | 1.8943 | 3 | 1 |
CCNC[C@@]1(Cc2nnnn2CC)CCC[C@H](OC)C1 | 2,182,772,267 | FDCOEKZEMRMXPE-JSGCOSHPSA-N | 281.404 | 1.42 | 0 | 10 | CDAE | null | CCNC[C@@]1(Cc2nnnn2CC)CCC[C@H](OC)C1 | true | CCCCC1(CC2CCCC2CC)CCCC(CC)C1 | C1CCC(Cc2nnn[nH]2)CC1 | 281.404 | 77.4367 | 1.4204 | 6 | 1 |
CO[C@H]1C[C@@H](CCNCCC[C@@H](C)S(=O)(=O)O)C1 | 2,049,045,039 | VQBYOMJUJFQYSF-UTUOFQBUSA-N | 279.402 | 1.448 | 0 | 10 | CDAE | null | CO[C@H]1C[C@@H](CCNCCC[C@@H](C)S(=O)(=O)O)C1 | true | CCC1CC(CCCCCCC(C)C(C)(C)C)C1 | C1CCC1 | 279.402 | 71.2523 | 1.4476 | 4 | 2 |
O=C([C@@H]1CCSC1)N1CCC[C@@H]([C@H]2CCCNC2)C1 | 1,971,240,427 | QYQQPMZHOXDBBJ-BFHYXJOUSA-N | 282.453 | 1.978 | 0 | 10 | CDAE | null | O=C([C@@H]1CCSC1)N1CCC[C@@H]([C@H]2CCCNC2)C1 | true | CC(C1CCCC1)C1CCCC(C2CCCCC2)C1 | O=C(C1CCSC1)N1CCCC(C2CCCNC2)C1 | 282.453 | 80.3297 | 1.9777 | 3 | 1 |
N[C@@H](c1cncc(C(F)F)c1)[C@@]1(O)COC2CC1C2 | 2,353,523,037 | SXZSNKNYXPDHSY-TWHWIZHFSA-N | 270.279 | 1.559 | 0 | 10 | CDAE | null | N[C@@H](c1cncc(C(F)F)c1)[C@@]1(O)COC2CC1C2 | true | CC(C)C1CCCC(C(C)C2(C)CCC3CC2C3)C1 | c1cncc(CC2COC3CC2C3)c1 | 270.279 | 63.5362 | 1.5589 | 4 | 2 |
Cc1ccc(F)c([C@H](N)[C@@]2(O)CCN(C)C[C@H]2C)c1F | 2,148,347,686 | OKDXAPAHFDVXAC-WKPIXPDZSA-N | 284.35 | 1.976 | 0 | 10 | CDAE | null | Cc1ccc(F)c([C@H](N)[C@@]2(O)CCN(C)C[C@H]2C)c1F | true | CC1CCC(C)(C(C)C2C(C)CCC(C)C2C)C(C)C1 | c1ccc(CC2CCNCC2)cc1 | 284.35 | 74.2512 | 1.97572 | 3 | 2 |
C[C@H](N[C@]1(C(=O)O)CNC12CCCC2)c1cnco1 | 2,350,316,390 | OSDKSLDAHIFPNL-ZANVPECISA-N | 265.313 | 1.065 | 0 | 10 | CDAE | null | C[C@H](N[C@]1(C(=O)O)CNC12CCCC2)c1cnco1 | true | CC(CC1(C(C)C)CCC12CCCC2)C1CCCC1 | c1ncc(CNC2CNC23CCCC3)o1 | 265.313 | 67.6222 | 1.0646 | 5 | 3 |
CCCn1cncc1CN(C)C(=O)[C@H]1CCC[C@@H](N)C1 | 2,152,993,759 | CWWOKIKIBHRDNA-QWHCGFSZSA-N | 278.4 | 1.769 | 0 | 10 | CDAE | null | CCCn1cncc1CN(C)C(=O)[C@H]1CCC[C@@H](N)C1 | true | CCCC1CCCC1CC(C)C(C)C1CCCC(C)C1 | O=C(NCc1cnc[nH]1)C1CCCCC1 | 278.4 | 78.9254 | 1.769 | 4 | 1 |
CCNCCC[C@@H](C)N(C)Cc1nnc2n1CCC2 | 2,090,793,228 | PQTHCZZEJBDLBK-GFCCVEGCSA-N | 265.405 | 1.434 | 0 | 10 | CDAE | null | CCNCCC[C@@H](C)N(C)Cc1nnc2n1CCC2 | true | CCCCCCC(C)C(C)CC1CCC2CCCC21 | c1nnc2n1CCC2 | 265.405 | 77.0497 | 1.4343 | 5 | 1 |
C[C@@H]1C[C@]1(C)C(=O)N1CC(=O)N[C@@H]2CCCC[C@@H]21 | 2,051,503,846 | DJWOXDKPUQHSPI-PUHVVEEASA-N | 250.342 | 1.302 | 0 | 10 | CDAE | null | C[C@@H]1C[C@]1(C)C(=O)N1CC(=O)N[C@@H]2CCCC[C@@H]21 | true | CC1CC2CCCCC2C(C(C)C2(C)CC2C)C1 | O=C1CN(C(=O)C2CC2)C2CCCCC2N1 | 250.342 | 67.7877 | 1.3021 | 2 | 1 |
C[C@]1(CN)CN(Cc2cnoc2C2CC2)CC1(F)F | 2,351,586,657 | DNGZBFKHIKTRHI-LBPRGKRZSA-N | 271.311 | 1.968 | 0 | 10 | CDAE | null | C[C@]1(CN)CN(Cc2cnoc2C2CC2)CC1(F)F | true | CCC1(C)CC(CC2CCCC2C2CC2)CC1(C)C | c1noc(C2CC2)c1CN1CCCC1 | 271.311 | 65.8634 | 1.9679 | 4 | 1 |
CC(C)[C@@H]1C[C@]1(N)C(=O)N1C[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1 | 1,895,966,069 | WOZULIXUZQIRDP-FCUGXXHSSA-N | 262.397 | 1.864 | 0 | 10 | CDAE | null | CC(C)[C@@H]1C[C@]1(N)C(=O)N1C[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1 | true | CC(C)C1CC1(C)C(C)C1CC2C3CCC(C3)C2C1 | O=C(C1CC1)N1CC2C3CCC(C3)C2C1 | 262.397 | 74.2544 | 1.8643 | 2 | 1 |
Cn1c(C(=O)NC[C@@H]2C(C)(C)C2(F)F)cnc1O | 630,086,480 | FNVWLYURIQXWJO-SSDOTTSWSA-N | 259.256 | 1.147 | 0 | 10 | CDAE | null | Cn1c(C(=O)NC[C@@H]2C(C)(C)C2(F)F)cnc1O | true | CC1CCC(C(C)CCC2C(C)(C)C2(C)C)C1C | O=C(NCC1CC1)c1cnc[nH]1 | 259.256 | 59.424 | 1.1468 | 4 | 2 |
CN(Cc1cccn2nccc12)[C@H]1CCCNC(=O)C1 | 2,195,484,326 | RUPWGJFLQKMBEL-ZDUSSCGKSA-N | 272.352 | 1.435 | 0 | 10 | CDAE | null | CN(Cc1cccn2nccc12)[C@H]1CCCNC(=O)C1 | true | CC1CCCCC(C(C)CC2CCCC3CCCC32)C1 | O=C1CC(NCc2cccn3nccc23)CCCN1 | 272.352 | 77.3077 | 1.4348 | 4 | 1 |
Cc1ncc2c(C(=O)[C@H]3CCN[C@H]3C3CC3)nccn12 | 2,284,201,203 | DAMBUISUQGZKLF-AAEUAGOBSA-N | 270.336 | 1.609 | 0 | 10 | CDAE | null | Cc1ncc2c(C(=O)[C@H]3CCN[C@H]3C3CC3)nccn12 | true | CC1CCC2C1CCCC2C(C)C1CCCC1C1CC1 | O=C(c1nccn2cncc12)C1CCNC1C1CC1 | 270.336 | 74.6762 | 1.60852 | 5 | 1 |
C1CNC2(CC2)[C@H](N[C@H]2COC3(CCCC3)C2)C1 | 2,070,665,559 | QKNSTBREVBTMEZ-CHWSQXEVSA-N | 250.386 | 1.962 | 0 | 10 | CDAE | null | C1CNC2(CC2)[C@H](N[C@H]2COC3(CCCC3)C2)C1 | true | C1CCC2(CC2)C(CC2CCC3(CCCC3)C2)C1 | C1CNC2(CC2)C(NC2COC3(CCCC3)C2)C1 | 250.386 | 71.6814 | 1.9623 | 3 | 2 |
CCC[C@H](OC)[C@H](CN)N(C)Cc1snnc1CC | 2,335,748,602 | SMHGWPFVXLKGSC-RYUDHWBXSA-N | 286.445 | 1.675 | 0 | 10 | CDAE | null | CCC[C@H](OC)[C@H](CN)N(C)Cc1snnc1CC | true | CCCC(CC)C(CC)C(C)CC1CCCC1CC | c1csnn1 | 286.445 | 79.3014 | 1.6747 | 6 | 1 |
COC(=O)[C@@](C)(NCCCO)[C@H]1CC2CCC1CC2 | 2,088,812,480 | SJJYGWOIHJSEEO-DVTFPSANSA-N | 269.385 | 1.716 | 0 | 10 | CDAE | null | COC(=O)[C@@](C)(NCCCO)[C@H]1CC2CCC1CC2 | true | CCCCCC(C)(C(C)CC)C1CC2CCC1CC2 | C1CC2CCC1CC2 | 269.385 | 73.6815 | 1.7164 | 4 | 2 |
CN=c1cc(C)nc(N2CCC([C@H]3CCCO3)CC2)[nH]1 | 1,963,906,471 | XYMWRAMLBSMNAM-CYBMUJFWSA-N | 276.384 | 1.644 | 0 | 10 | CDAE | null | CN=c1cc(C)nc(N2CCC([C@H]3CCCO3)CC2)[nH]1 | true | CCC1CC(C)CC(C2CCC(C3CCCC3)CC2)C1 | N=c1ccnc(N2CCC(C3CCCO3)CC2)[nH]1 | 276.384 | 78.7227 | 1.64402 | 4 | 1 |
Cc1nnn(C)c1[C@@H](O)c1cc(Br)oc1C | 1,938,201,592 | JUDYZJPJBFIRAL-JTQLQIEISA-N | 286.129 | 1.869 | 0 | 10 | CDAE | null | Cc1nnn(C)c1[C@@H](O)c1cc(Br)oc1C | true | CC1CC(C)C(C(C)C2C(C)CCC2C)C1 | c1cc(Cc2cnn[nH]2)co1 | 286.129 | 60.9468 | 1.86914 | 5 | 1 |
CC(C)n1nccc1CS(=O)(=O)[C@H](C)[C@H](C)C(=O)O | 2,094,279,393 | ACXCVFZXFKOXRT-VHSXEESVSA-N | 288.369 | 1.488 | 0 | 10 | CDAE | null | CC(C)n1nccc1CS(=O)(=O)[C@H](C)[C@H](C)C(=O)O | true | CC(C)C(C)C(C)C(C)(C)CC1CCCC1C(C)C | c1cn[nH]c1 | 288.369 | 71.4976 | 1.488 | 5 | 1 |
CN[C@@H]1C[C@H](C)N(S(=O)(=O)C[C@@H]2C[C@@H]2C)C[C@@H]1C | 2,046,139,637 | BKDDJVHIXJMPTJ-PJSNJIKXSA-N | 274.43 | 1.291 | 0 | 10 | CDAE | null | CN[C@@H]1C[C@H](C)N(S(=O)(=O)C[C@@H]2C[C@@H]2C)C[C@@H]1C | true | CCC1CC(C)C(C(C)(C)CC2CC2C)CC1C | O=S(=O)(CC1CC1)N1CCCCC1 | 274.43 | 73.8545 | 1.2905 | 3 | 1 |
CC[C@]1(C)C[C@H]1C(=O)NS(=O)(=O)[C@@H]1CCCOC1 | 408,409,492 | ZDLSJTSUVWNKCN-JFGNBEQYSA-N | 275.37 | 1.048 | 0 | 10 | CDAE | null | CC[C@]1(C)C[C@H]1C(=O)NS(=O)(=O)[C@@H]1CCCOC1 | true | CCC1(C)CC1C(C)CC(C)(C)C1CCCCC1 | O=C(NS(=O)(=O)C1CCCOC1)C1CC1 | 275.37 | 67.4085 | 1.0476 | 4 | 1 |
COC(=O)C[C@](C)(NC(=O)[C@H]1CCO[C@H](C)C1)C1CC1 | 871,235,536 | SUDCCWCFNQPHGF-ZETOZRRWSA-N | 283.368 | 1.65 | 0 | 10 | CDAE | null | COC(=O)C[C@](C)(NC(=O)[C@H]1CCO[C@H](C)C1)C1CC1 | true | CCC(C)CC(C)(CC(C)C1CCCC(C)C1)C1CC1 | O=C(NCC1CC1)C1CCOCC1 | 283.368 | 74.0427 | 1.6495 | 4 | 1 |
CNc1cnnc(N2CC[C@@H](c3nccs3)C2)c1 | 2,040,750,026 | NNNDZLBXTFSMPD-SECBINFHSA-N | 261.354 | 1.969 | 0 | 10 | CDAE | null | CNc1cnnc(N2CC[C@@H](c3nccs3)C2)c1 | true | CCC1CCCC(C2CCC(C3CCCC3)C2)C1 | c1cnnc(N2CCC(c3nccs3)C2)c1 | 261.354 | 73.2637 | 1.9687 | 6 | 1 |
CN(C)CCNc1cc(C(N)=S)c2ccccc2n1 | 68,798,543 | MTNGPMXYOQQKBB-UHFFFAOYSA-N | 274.393 | 1.843 | 0 | 10 | CDAE | null | CN(C)CCNc1cc(C(N)=S)c2ccccc2n1 | true | CC(C)CCCC1CC2CCCCC2C(C(C)C)C1 | c1ccc2ncccc2c1 | 274.393 | 84.6741 | 1.8425 | 4 | 2 |
COC(=O)CCc1noc(Cc2cscn2)n1 | 259,597,795 | FEVILSMUDWAETQ-UHFFFAOYSA-N | 253.283 | 1.223 | 0 | 10 | CDAE | null | COC(=O)CCc1noc(Cc2cscn2)n1 | true | CCC(C)CCC1CCC(CC2CCCC2)C1 | c1noc(Cc2cscn2)n1 | 253.283 | 59.555 | 1.2225 | 7 | 0 |
CC[C@H](NC(=O)OC(C)(C)C)[C@H](Cc1nccn1C)NC | 407,688,267 | AUGMMTZKYPZQRV-RYUDHWBXSA-N | 296.415 | 1.854 | 0 | 10 | CDAE | null | CC[C@H](NC(=O)OC(C)(C)C)[C@H](Cc1nccn1C)NC | true | CCC(CC(C)CC(C)(C)C)C(CC)CC1CCCC1C | c1c[nH]cn1 | 296.415 | 83.2084 | 1.8539 | 5 | 2 |
CC[C@@](N)(COc1ccc(OC)c(OC)c1)C(=O)OC | 2,208,003,817 | MVKMRHDWMJSVSD-CQSZACIVSA-N | 283.324 | 1.363 | 0 | 10 | CDAE | null | CC[C@@](N)(COc1ccc(OC)c(OC)c1)C(=O)OC | true | CCC1CCC(CCC(C)(CC)C(C)CC)CC1CC | c1ccccc1 | 283.324 | 74.2664 | 1.3631 | 6 | 1 |
NCc1cccc(CN2C[C@H]3COC[C@@H]3C2)c1Cl | 718,155,806 | OGTDTPITOVVAMK-STQMWFEESA-N | 266.772 | 1.877 | 0 | 10 | CDAE | null | NCc1cccc(CN2C[C@H]3COC[C@@H]3C2)c1Cl | true | CCC1CCCC(CC2CC3CCCC3C2)C1C | c1ccc(CN2CC3COCC3C2)cc1 | 266.772 | 72.4194 | 1.8769 | 3 | 1 |
N[C@H]1CCC[C@H]1NC(=O)c1cccc(O)c1Cl | 2,013,931,977 | XJHRCMGIJPSVGS-DTWKUNHWSA-N | 254.717 | 1.655 | 0 | 10 | CDAE | null | N[C@H]1CCC[C@H]1NC(=O)c1cccc(O)c1Cl | true | CC1CCCC1CC(C)C1CCCC(C)C1C | O=C(NC1CCCC1)c1ccccc1 | 254.717 | 66.1974 | 1.6552 | 3 | 3 |
C[C@H](NC(=O)[C@@H]1CNCCOC1)C1CC2(CCC2)C1 | 2,105,478,350 | UGAXQDIJGWSQKH-WCQYABFASA-N | 266.385 | 1.307 | 0 | 10 | CDAE | null | C[C@H](NC(=O)[C@@H]1CNCCOC1)C1CC2(CCC2)C1 | true | CC(CC(C)C1CC2(CCC2)C1)C1CCCCCC1 | O=C(NCC1CC2(CCC2)C1)C1CNCCOC1 | 266.385 | 73.7914 | 1.3074 | 3 | 2 |
CCC1(CNC(=O)c2c(Cl)n[nH]c2C)COC1 | 909,253,107 | YUYNIUARLXOMRR-UHFFFAOYSA-N | 257.721 | 1.528 | 0 | 10 | CDAE | null | CCC1(CNC(=O)c2c(Cl)n[nH]c2C)COC1 | true | CCC1(CCC(C)C2C(C)CCC2C)CCC1 | O=C(NCC1COC1)c1cn[nH]c1 | 257.721 | 64.2109 | 1.52792 | 3 | 2 |
CCCNC(=O)CN(C)CC(=O)c1ccc2c(c1)CCC2 | 49,137,768 | SVBPAMLEABNULT-UHFFFAOYSA-N | 288.391 | 1.816 | 0 | 10 | CDAE | null | CCCNC(=O)CN(C)CC(=O)c1ccc2c(c1)CCC2 | true | CCCCC(C)CC(C)CC(C)C1CCC2CCCC2C1 | c1ccc2c(c1)CCC2 | 288.391 | 83.5952 | 1.816 | 3 | 1 |
CC(C)C[C@](N)(CN1CCC[C@@H](C(F)F)C1)C(=O)O | 2,142,917,736 | VBJMFFFPGTUWAS-MFKMUULPSA-N | 278.343 | 1.792 | 0 | 10 | CDAE | null | CC(C)C[C@](N)(CN1CCC[C@@H](C(F)F)C1)C(=O)O | true | CC(C)CC(C)(CC1CCCC(C(C)C)C1)C(C)C | C1CCNCC1 | 278.343 | 69.1772 | 1.7917 | 3 | 2 |
C[C@H]1[C@@H](C(=O)N2CCC(F)(CN)CC2)C1(F)F | 1,995,922,625 | BRXJOILZVNFHLS-YUMQZZPRSA-N | 250.264 | 1.177 | 0 | 10 | CDAE | null | C[C@H]1[C@@H](C(=O)N2CCC(F)(CN)CC2)C1(F)F | true | CCC1(C)CCC(C(C)C2C(C)C2(C)C)CC1 | O=C(C1CC1)N1CCCCC1 | 250.264 | 56.3084 | 1.177 | 2 | 1 |
COCc1sccc1C(=O)OC[C@H]1COC(=O)C1 | 1,646,884,106 | NKSFMMHGTDRCNE-MRVPVSSYSA-N | 270.306 | 1.614 | 0 | 10 | CDAE | null | COCc1sccc1C(=O)OC[C@H]1COC(=O)C1 | true | CCCC1CCCC1C(C)CCC1CCC(C)C1 | O=C1CC(COC(=O)c2ccsc2)CO1 | 270.306 | 64.3805 | 1.6144 | 6 | 0 |
CC[C@@H](CS(C)(=O)=O)NC1CC2(C1)CC2(F)F | 2,014,300,949 | WWDOHXPQOSLFNC-IDKOKCKLSA-N | 267.341 | 1.587 | 0 | 10 | CDAE | null | CC[C@@H](CS(C)(=O)=O)NC1CC2(C1)CC2(F)F | true | CCC(CC1CC2(C1)CC2(C)C)CC(C)(C)C | C1CC2(C1)CC2 | 267.341 | 61.9445 | 1.587 | 3 | 1 |
CO[C@H]1CN(C[C@H]2CC[C@@H](C)CN2)CC[C@H]1OC | 2,311,416,206 | HIKXYWIOLCLCBO-SYQHCUMBSA-N | 256.39 | 1.11 | 0 | 10 | CDAE | null | CO[C@H]1CN(C[C@H]2CC[C@@H](C)CN2)CC[C@H]1OC | true | CCC1CCC(CC2CCC(C)CC2)CC1CC | C1CCN(CC2CCCCN2)CC1 | 256.39 | 72.8397 | 1.1102 | 4 | 1 |
CCN[C@@H](c1ncc2n1CCC2)[C@@H](O)C(C)(C)OC | 2,338,439,847 | KATZFGFKYFZOPJ-VXGBXAGGSA-N | 267.373 | 1.266 | 0 | 10 | CDAE | null | CCN[C@@H](c1ncc2n1CCC2)[C@@H](O)C(C)(C)OC | true | CCCC(C1CCC2CCCC21)C(C)C(C)(C)CC | c1ncn2c1CCC2 | 267.373 | 74.0605 | 1.2658 | 5 | 2 |
CC[C@](CN)(NC[C@H]1CC(C)(C)OC1(C)C)C(=O)O | 2,348,994,635 | FEMLTTMUDCQHLE-QMTHXVAHSA-N | 272.389 | 1.362 | 0 | 10 | CDAE | null | CC[C@](CN)(NC[C@H]1CC(C)(C)OC1(C)C)C(=O)O | true | CCC(CC)(CCC1CC(C)(C)CC1(C)C)C(C)C | C1CCOC1 | 272.389 | 75.0649 | 1.3618 | 4 | 3 |
Cc1nc(N(C)Cc2nncn2C)c2cc[nH]c2n1 | 488,426,295 | CTOUXLKCBNPHSN-UHFFFAOYSA-N | 257.301 | 1.031 | 0 | 10 | CDAE | null | Cc1nc(N(C)Cc2nncn2C)c2cc[nH]c2n1 | true | CC1CC2CCCC2C(C(C)CC2CCCC2C)C1 | c1nc(NCc2nnc[nH]2)c2cc[nH]c2n1 | 257.301 | 71.7357 | 1.03122 | 6 | 1 |
CC1(C)CN[C@H]([C@H](O)C(=O)CCC2CC(F)C2)C1 | 2,220,623,218 | ZPMQXAPVYOKKJI-GVAFYICXSA-N | 257.349 | 1.833 | 0 | 10 | CDAE | null | CC1(C)CN[C@H]([C@H](O)C(=O)CCC2CC(F)C2)C1 | true | CC1CC(CCC(C)C(C)C2CCC(C)(C)C2)C1 | O=C(CCC1CCC1)CC1CCCN1 | 257.349 | 68.0565 | 1.8328 | 3 | 2 |
Cc1c(CNCCS[C@@H](C)C(=O)O)cnn1C1CC1 | 2,228,340,702 | IHDXBLITADZFCI-JTQLQIEISA-N | 283.397 | 1.822 | 0 | 10 | CDAE | null | Cc1c(CNCCS[C@@H](C)C(=O)O)cnn1C1CC1 | true | CC(C)C(C)CCCCCC1CCC(C2CC2)C1C | c1cnn(C2CC2)c1 | 283.397 | 76.4975 | 1.82232 | 5 | 2 |
COC(=O)[C@H](N)[C@H]1CCN(C(=O)OCc2ccccc2)C1 | 1,929,006,552 | MDMPXASUOOBKIX-QWHCGFSZSA-N | 292.335 | 1.145 | 0 | 10 | CDAE | null | COC(=O)[C@H](N)[C@H]1CCN(C(=O)OCc2ccccc2)C1 | true | CCC(C)C(C)C1CCC(C(C)CCC2CCCCC2)C1 | O=C(OCc1ccccc1)N1CCCC1 | 292.335 | 76.2984 | 1.1454 | 5 | 1 |
CC[C@H](NC(=O)[C@@]1(COC)CNCCO1)C1CCCC1 | 710,715,510 | OVNQOLZXDVXIQV-ZFWWWQNUSA-N | 284.4 | 1.076 | 0 | 10 | CDAE | null | CC[C@H](NC(=O)[C@@]1(COC)CNCCO1)C1CCCC1 | true | CCCC1(C(C)CC(CC)C2CCCC2)CCCCC1 | O=C(NCC1CCCC1)C1CNCCO1 | 284.4 | 77.6084 | 1.0764 | 4 | 2 |
NC(=S)C1(C(=O)NCCC(F)F)CCCC1 | 381,562,399 | QWLLRWDYHLKENV-UHFFFAOYSA-N | 250.314 | 1.604 | 0 | 10 | CDAE | null | NC(=S)C1(C(=O)NCCC(F)F)CCCC1 | true | CC(C)CCCC(C)C1(C(C)C)CCCC1 | C1CCCC1 | 250.314 | 61.3171 | 1.6043 | 2 | 2 |
O=C(c1n[nH]c2c1CCCC2)N1CCC[C@](O)(C2CC2)C1 | 618,288,336 | ZOMDPCFZNFPAGS-MRXNPFEDSA-N | 289.379 | 1.666 | 0 | 10 | CDAE | null | O=C(c1n[nH]c2c1CCCC2)N1CCC[C@](O)(C2CC2)C1 | true | CC(C1CCCC(C)(C2CC2)C1)C1CCC2CCCCC21 | O=C(c1n[nH]c2c1CCCC2)N1CCCC(C2CC2)C1 | 289.379 | 78.041 | 1.6656 | 3 | 2 |
CCCN[C@H](CCO)CN1C[C@@H](C)OC(C)(C)[C@@H]1C | 2,272,273,929 | GLORWNUOEYVOPV-HZSPNIEDSA-N | 272.433 | 1.625 | 0 | 10 | CDAE | null | CCCN[C@H](CCO)CN1C[C@@H](C)OC(C)(C)[C@@H]1C | true | CCCCC(CCC)CC1CC(C)CC(C)(C)C1C | C1COCCN1 | 272.433 | 79.4455 | 1.6248 | 4 | 2 |
CN[C@H](c1cnn(CC2CC2)c1)[C@@](C)(O)C(F)F | 2,038,377,576 | TWDPAGVKCZLACY-ZYHUDNBSSA-N | 259.3 | 1.57 | 0 | 10 | CDAE | null | CN[C@H](c1cnn(CC2CC2)c1)[C@@](C)(O)C(F)F | true | CCC(C1CCC(CC2CC2)C1)C(C)(C)C(C)C | c1cnn(CC2CC2)c1 | 259.3 | 63.3795 | 1.5697 | 4 | 2 |
COCCCOCCN(C)[C@H](C)C(=O)OC(C)(C)C | 1,559,677,742 | KHTOOZSWSVWGNZ-GFCCVEGCSA-N | 275.389 | 1.702 | 0 | 10 | CDAE | null | COCCCOCCN(C)[C@H](C)C(=O)OC(C)(C)C | true | CCCCCCCCC(C)C(C)C(C)CC(C)(C)C | 275.389 | 75.249 | 1.7015 | 5 | 0 | |
CCOC(=O)[C@H](CC)C(=O)N[C@H](CO)c1cccc(F)c1 | 412,237,528 | BIBFFMROQUKGHM-CHWSQXEVSA-N | 297.326 | 1.565 | 0 | 10 | CDAE | null | CCOC(=O)[C@H](CC)C(=O)N[C@H](CO)c1cccc(F)c1 | true | CCCC(C)C(CC)C(C)CC(CC)C1CCCC(C)C1 | c1ccccc1 | 297.326 | 74.7835 | 1.5646 | 4 | 2 |
COC[C@]1(CN2CCCC[C@H]2CN)CCCCO1 | 2,029,365,195 | CHNHMNFARXKXNC-UONOGXRCSA-N | 256.39 | 1.385 | 0 | 10 | CDAE | null | COC[C@]1(CN2CCCC[C@H]2CN)CCCCO1 | true | CCCC1(CC2CCCCC2CC)CCCCC1 | C1CCN(CC2CCCCO2)CC1 | 256.39 | 72.6764 | 1.3853 | 4 | 1 |
CCC[C@H](N)[C@H](CC)N(C)C[C@@H]1C[C@H]2OCC[C@H]2O1 | 2,106,894,105 | XJDROAIYJUJIQK-BTFPBAQTSA-N | 270.417 | 1.771 | 0 | 10 | CDAE | null | CCC[C@H](N)[C@H](CC)N(C)C[C@@H]1C[C@H]2OCC[C@H]2O1 | true | CCCC(C)C(CC)C(C)CC1CC2CCCC2C1 | C1CC2OCCC2O1 | 270.417 | 77.2274 | 1.7706 | 4 | 1 |
CC(C)NCc1nnc(N(C)CC2(C)COC2)s1 | 2,062,560,389 | QBOFCXQDZDQSKI-UHFFFAOYSA-N | 270.402 | 1.509 | 0 | 10 | CDAE | null | CC(C)NCc1nnc(N(C)CC2(C)COC2)s1 | true | CC(C)CCC1CCC(C(C)CC2(C)CCC2)C1 | c1nnc(NCC2COC2)s1 | 270.402 | 74.0807 | 1.5088 | 6 | 1 |
CN[C@]1(CO)C[C@@H](C)C[C@H](N2CC[C@@H]3CC[C@@H]32)C1 | 2,309,802,776 | CQDORLADEDNMFU-YYFQZIEXSA-N | 252.402 | 1.61 | 0 | 10 | CDAE | null | CN[C@]1(CO)C[C@@H](C)C[C@H](N2CC[C@@H]3CC[C@@H]32)C1 | true | CCC1(CC)CC(C)CC(C2CCC3CCC32)C1 | C1CCC(N2CCC3CCC32)CC1 | 252.402 | 73.5145 | 1.6098 | 3 | 2 |
CC(C)NCc1ccnc(N2C[C@@H]3CC[C@H](C2)N3C)n1 | 723,918,944 | BPCBKYXQHNGXCD-OKILXGFUSA-N | 275.4 | 1.257 | 0 | 10 | CDAE | null | CC(C)NCc1ccnc(N2C[C@H]3CC[C@@H](C2)N3C)n1 | false | CC(C)CCC1CCCC(C2CC3CCC(C2)C3C)C1 | c1cnc(N2CC3CCC(C2)N3)nc1 | 275.4 | 80.7937 | 1.2574 | 5 | 1 |
CN1CCO[C@H](Cn2c(N)nc3ccc(Cl)cc32)C1 | 125,030,093 | XTAFOMFATPBMGP-JTQLQIEISA-N | 280.759 | 1.603 | 0 | 10 | CDAE | null | CN1CCO[C@H](Cn2c(N)nc3ccc(Cl)cc32)C1 | true | CC1CCCC(CC2C(C)CC3CCC(C)CC32)C1 | c1ccc2c(c1)ncn2CC1CNCCO1 | 280.759 | 76.3924 | 1.6025 | 5 | 1 |
O=C(O)[C@]1(NCCCCF)CC[C@@H]2[C@@H]1C2(F)F | 2,305,674,247 | UFQCRWCRVQQKQR-WEDXCCLWSA-N | 251.248 | 1.824 | 0 | 10 | CDAE | null | O=C(O)[C@]1(NCCCCF)CC[C@@H]2[C@@H]1C2(F)F | true | CCCCCCC1(C(C)C)CCC2C1C2(C)C | C1CC2CC2C1 | 251.248 | 54.7395 | 1.8242 | 2 | 2 |
CO[C@@H]1CCN(c2nc(Cl)nc3n[nH]cc23)[C@@H]1C | 1,914,357,244 | HLTQQEIEJMUNMG-HTRCEHHLSA-N | 267.72 | 1.62 | 0 | 10 | CDAE | null | CO[C@@H]1CCN(c2nc(Cl)nc3n[nH]cc23)[C@@H]1C | true | CCC1CCC(C2CC(C)CC3CCCC32)C1C | c1nc(N2CCCC2)c2c[nH]nc2n1 | 267.72 | 68.9157 | 1.6199 | 5 | 1 |
CC[C@@H]1C[C@](N[C@@H]2[C@H]3C[C@H]3[C@H]3C[C@H]32)(C(=O)O)CO1 | 2,323,805,910 | CPZPLCHWXGKWOX-DKGPLCQESA-N | 251.326 | 1.253 | 0 | 10 | CDAE | null | CC[C@@H]1C[C@](N[C@H]2[C@@H]3C[C@@H]3[C@@H]3C[C@@H]32)(C(=O)O)CO1 | false | CCC1CCC(CC2C3CC3C3CC32)(C(C)C)C1 | C1CC(NC2C3CC3C3CC32)CO1 | 251.326 | 65.1325 | 1.2527 | 3 | 2 |
CN[C@@H]1C[C@H](OC)[C@@H](c2c(C)ccnc2OC)C1 | 2,321,039,030 | CLFULZBBRZYXHU-SRVKXCTJSA-N | 250.342 | 1.879 | 0 | 10 | CDAE | null | CN[C@@H]1C[C@H](OC)[C@@H](c2c(C)ccnc2OC)C1 | true | CCC1CC(CC)C(C2C(C)CCCC2CC)C1 | c1cncc(C2CCCC2)c1 | 250.342 | 71.1457 | 1.87902 | 4 | 1 |
CC1(C)C[C@@H]1C(=O)N(OCc1ccccc1)C1CNC1 | 1,881,878,294 | JGIMMLSDYXMSRQ-CQSZACIVSA-N | 274.364 | 1.965 | 0 | 10 | CDAE | null | CC1(C)C[C@@H]1C(=O)N(OCc1ccccc1)C1CNC1 | true | CC(C(CCC1CCCCC1)C1CCC1)C1CC1(C)C | O=C(C1CC1)N(OCc1ccccc1)C1CNC1 | 274.364 | 76.6227 | 1.9647 | 3 | 1 |
O=C1[C@H]2CCNC[C@@H]2CN1Cc1cncc(Cl)c1 | 703,630,624 | GZAGPDZBJCFRKC-PWSUYJOCSA-N | 265.744 | 1.303 | 0 | 10 | CDAE | null | O=C1[C@H]2CCNC[C@@H]2CN1Cc1cncc(Cl)c1 | true | CC1CCCC(CC2CC3CCCCC3C2C)C1 | O=C1C2CCNCC2CN1Cc1cccnc1 | 265.744 | 69.1307 | 1.3029 | 3 | 1 |
Cc1cn2[nH]c(=N[C@@H](C)c3csnn3)ccc2n1 | 2,046,112,180 | BCFWXPPHLJUZBW-QMMMGPOBSA-N | 260.326 | 1.484 | 0 | 10 | CDAE | null | Cc1cn2[nH]c(=N[C@@H](C)c3csnn3)ccc2n1 | true | CC1CC2CCC(CC(C)C3CCCC3)CC2C1 | c1cn2[nH]c(=NCc3csnn3)ccc2n1 | 260.326 | 68.1667 | 1.48422 | 6 | 1 |
CCc1nc(N)c(C)c(NCc2nncn2CC)n1 | 230,762,295 | NJHYHKBMWAOAQN-UHFFFAOYSA-N | 261.333 | 1.153 | 0 | 10 | CDAE | null | CCc1nc(N)c(C)c(NCc2nncn2CC)n1 | true | CCC1CC(C)C(C)C(CCC2CCCC2CC)C1 | c1cc(NCc2nnc[nH]2)ncn1 | 261.333 | 73.5821 | 1.15312 | 7 | 2 |
CC1CC(C(=O)N(C)c2ccc(C(=O)O)cc2N)C1 | 691,889,461 | LQBBHFPOHOATOH-UHFFFAOYSA-N | 262.309 | 1.976 | 0 | 10 | CDAE | null | CC1CC(C(=O)N(C)c2ccc(C(=O)O)cc2N)C1 | true | CC1CC(C(C)C(C)C2CCC(C(C)C)CC2C)C1 | O=C(Nc1ccccc1)C1CCC1 | 262.309 | 73.1117 | 1.9759 | 3 | 2 |
Cc1nc(NCC[C@]2(O)CCNC2)c(Cl)cc1C(=O)O | 2,238,461,131 | OTOGQOXRSYOJEF-CYBMUJFWSA-N | 299.758 | 1.268 | 0 | 10 | CDAE | null | Cc1nc(NCC[C@]2(O)CCNC2)c(Cl)cc1C(=O)O | true | CC(C)C1CC(C)C(CCCC2(C)CCCC2)CC1C | c1ccc(NCCC2CCNC2)nc1 | 299.758 | 76.4865 | 1.26802 | 5 | 4 |
CN[C@H](C[C@@H]1C[C@H]1COC)[C@H](O)c1nccs1 | 1,909,221,453 | NKUQPUAEZRROQP-MMWGEVLESA-N | 256.371 | 1.437 | 0 | 10 | CDAE | null | CN[C@H](C[C@@H]1C[C@H]1COC)[C@H](O)c1nccs1 | true | CCCC1CC1CC(CC)C(C)C1CCCC1 | c1csc(CCCC2CC2)n1 | 256.371 | 68.0115 | 1.4371 | 5 | 2 |
C[C@@H]1OCCO[C@H]1CN(C)C[C@]12C[C@H](CCO1)C2 | 2,073,401,612 | PPGQTMUHMGGBBV-XDQVBPFNSA-N | 255.358 | 1.291 | 0 | 10 | CDAE | null | C[C@@H]1OCCO[C@H]1CN(C)C[C@]12C[C@H](CCO1)C2 | true | CC(CC1CCCCC1C)CC12CCCC(C1)C2 | C1COC(CNCC23CC(CCO2)C3)CO1 | 255.358 | 68.675 | 1.2912 | 4 | 0 |
C[C@@H](C[C@@H](C)NC(=O)[C@@H]1CNC12CCC2)C(F)F | 2,317,136,460 | SPMBBYWVXDVYCX-AEJSXWLSSA-N | 260.328 | 1.925 | 0 | 10 | CDAE | null | C[C@H](C[C@H](C)C(F)F)NC(=O)[C@@H]1CNC12CCC2 | false | CC(CC(C)C(C)C)CC(C)C1CCC12CCC2 | C1CC2(C1)CCN2 | 260.328 | 65.4644 | 1.9245 | 2 | 2 |
C[C@@H]1CNC[C@H]1CC(=O)N[C@H]1CCCCC1(F)F | 722,507,702 | HPRWEDPBXDXJEX-MXWKQRLJSA-N | 260.328 | 1.926 | 0 | 10 | CDAE | null | C[C@@H]1CNC[C@H]1CC(=O)N[C@H]1CCCCC1(F)F | true | CC(CC1CCCC1C)CC1CCCCC1(C)C | O=C(CC1CCNC1)NC1CCCCC1 | 260.328 | 65.4864 | 1.9261 | 2 | 2 |
CC(C)C[C@H](N)C(=O)N[C@H](C(F)F)[C@@H]1CCOC1 | 2,223,246,065 | MEINOWZTUMPUAO-UTLUCORTSA-N | 264.316 | 1.146 | 0 | 10 | CDAE | null | CC(C)C[C@H](N)C(=O)N[C@H](C(F)F)[C@@H]1CCOC1 | true | CC(C)CC(C)C(C)CC(C(C)C)C1CCCC1 | C1CCOC1 | 264.316 | 64.2911 | 1.1462 | 3 | 2 |
Cc1ccc(C(=O)N2[C@H]3COC[C@H]2CC(=O)C3)c(F)c1 | 2,208,584,070 | WAVCAHSLGISJDG-GHMZBOCLSA-N | 277.295 | 1.707 | 0 | 10 | CDAE | null | Cc1ccc(C(=O)N2[C@H]3COC[C@H]2CC(=O)C3)c(F)c1 | true | CC1CCC(C(C)C2C3CCCC2CC(C)C3)C(C)C1 | O=C1CC2COCC(C1)N2C(=O)c1ccccc1 | 277.295 | 69.9425 | 1.70662 | 3 | 0 |
CCc1c(CN(C)Cc2cn(CC)nn2)cnn1C | 2,096,541,330 | BFGQOJFYPGHBPV-UHFFFAOYSA-N | 262.361 | 1.226 | 0 | 10 | CDAE | null | CCc1c(CN(C)Cc2cn(CC)nn2)cnn1C | true | CCC1CCC(CC(C)CC2CCC(C)C2CC)C1 | c1n[nH]cc1CNCc1c[nH]nn1 | 262.361 | 73.453 | 1.2259 | 6 | 0 |
NC[C@@H](c1cccc(F)c1F)N1CC(n2ccnn2)C1 | 2,170,198,034 | UCHOBWRCNOHTMX-LBPRGKRZSA-N | 279.294 | 1.113 | 0 | 10 | CDAE | null | NC[C@@H](c1cccc(F)c1F)N1CC(n2ccnn2)C1 | true | CCC(C1CC(C2CCCC2)C1)C1CCCC(C)C1C | c1ccc(CN2CC(n3ccnn3)C2)cc1 | 279.294 | 68.7854 | 1.113 | 5 | 1 |
CC(C)C1(O[C@@]2(C(=O)O)CN[C@@H]2C(C)(C)C)COC1 | 2,272,928,118 | BGENEBYLBQKWJJ-YGRLFVJLSA-N | 271.357 | 1.269 | 0 | 10 | CDAE | null | CC(C)C1(O[C@@]2(C(=O)O)CN[C@@H]2C(C)(C)C)COC1 | true | CC(C)C1(CC2(C(C)C)CCC2C(C)(C)C)CCC1 | C1NCC1OC1COC1 | 271.357 | 71.0855 | 1.2693 | 4 | 2 |
C[C@@H](CNCC1(CN(C)C)CCCCC1)C(=O)O | 2,046,415,281 | SOCKKRODBZHELB-LBPRGKRZSA-N | 256.39 | 1.809 | 0 | 10 | CDAE | null | C[C@@H](CNCC1(CN(C)C)CCCCC1)C(=O)O | true | CC(C)CC1(CCCC(C)C(C)C)CCCCC1 | C1CCCCC1 | 256.39 | 73.7415 | 1.8088 | 3 | 2 |
CC(=O)C[C@H]1CCCCN1C(=O)COCC(F)(F)F | 232,333,929 | JEEHTFNMFRPTCO-SNVBAGLBSA-N | 281.274 | 1.926 | 0 | 10 | CDAE | null | CC(=O)C[C@H]1CCCCN1C(=O)COCC(F)(F)F | true | CC(C)CC1CCCCC1C(C)CCCC(C)(C)C | C1CCNCC1 | 281.274 | 61.524 | 1.9255 | 3 | 0 |
CNC(=O)NC(=O)[C@@H](C)N(C)[C@@H]1C[C@@H](C)C[C@@H](C)C1 | 1,883,602,278 | ZWXUSZQFXXPXKD-KXNHARMFSA-N | 269.389 | 1.587 | 0 | 10 | CDAE | null | CNC(=O)NC(=O)[C@@H](C)N(C)[C@H]1C[C@H](C)C[C@H](C)C1 | false | CCC(C)CC(C)C(C)C(C)C1CC(C)CC(C)C1 | C1CCCCC1 | 269.389 | 75.7904 | 1.587 | 3 | 2 |
C[C@@H](c1ccc(F)cc1)N(C)C(=O)[C@@H]1CCOC[C@@H]1N | 2,354,414,012 | RGWSPDICWJYIFE-GDLCADMTSA-N | 280.343 | 1.709 | 0 | 10 | CDAE | null | C[C@@H](c1ccc(F)cc1)N(C)C(=O)[C@@H]1CCOC[C@@H]1N | true | CC1CCC(C(C)C(C)C(C)C2CCCCC2C)CC1 | O=C(NCc1ccccc1)C1CCOCC1 | 280.343 | 74.4864 | 1.7089 | 3 | 1 |
CCOC(C)(C)CNC(=O)[C@@H]1[C@H]2CC[C@H](C2)[C@H]1C(=O)O | 2,354,934,951 | GRXNAGURFGWLHV-IRCOFANPSA-N | 283.368 | 1.665 | 0 | 10 | CDAE | null | CCOC(C)(C)CNC(=O)[C@@H]1[C@H]2CC[C@H](C2)[C@H]1C(=O)O | true | CCCC(C)(C)CCC(C)C1C2CCC(C2)C1C(C)C | C1CC2CCC1C2 | 283.368 | 74.1615 | 1.6646 | 3 | 2 |
CC1(C)C[C@](NOCc2ccccc2)(C(=O)O)CO1 | 1,893,000,191 | GGVKAPHHBGAZRU-CQSZACIVSA-N | 265.309 | 1.73 | 0 | 10 | CDAE | null | CC1(C)C[C@](NOCc2ccccc2)(C(=O)O)CO1 | true | CC(C)C1(CCCC2CCCCC2)CCC(C)(C)C1 | c1ccc(CONC2CCOC2)cc1 | 265.309 | 69.3815 | 1.7301 | 4 | 2 |
CC1(C)C[C@]1(Cl)CN1CCC[C@@H]1C(=O)N1CCNCC1 | 2,237,935,502 | FGNRWYLMKBQLAX-DOMZBBRYSA-N | 299.846 | 1.29 | 0 | 10 | CDAE | null | CC1(C)C[C@]1(Cl)CN1CCC[C@@H]1C(=O)N1CCNCC1 | true | CC(C1CCCCC1)C1CCCC1CC1(C)CC1(C)C | O=C(C1CCCN1CC1CC1)N1CCNCC1 | 299.846 | 81.0267 | 1.2901 | 3 | 1 |
CNCc1c(Cl)nc(Cl)n1C[C@@]12COC[C@@H]1C2 | 1,907,428,721 | RKWFZNPTVUVQTF-CPCISQLKSA-N | 276.167 | 1.946 | 0 | 10 | CDAE | null | CNCc1c(Cl)nc(Cl)n1C[C@@]12COC[C@@H]1C2 | true | CCCC1C(C)CC(C)C1CC12CCCC1C2 | c1cn(CC23COCC2C3)cn1 | 276.167 | 66.3697 | 1.9458 | 4 | 1 |
CC[C@H](NC(=O)N1CCN[C@H](C)C1)c1nccs1 | 334,924,081 | LABHFKWQEVSHFD-ZJUUUORDSA-N | 268.386 | 1.598 | 0 | 10 | CDAE | null | CC[C@H](NC(=O)N1CCN[C@H](C)C1)c1nccs1 | true | CCC(CC(C)C1CCCC(C)C1)C1CCCC1 | O=C(NCc1nccs1)N1CCNCC1 | 268.386 | 72.7154 | 1.5975 | 4 | 2 |
CC1([C@H](CO)NCc2ccc(C3OCCO3)cc2)CC1 | 1,945,353,664 | OPDCYSBTDLJNRV-AWEZNQCLSA-N | 277.364 | 1.983 | 0 | 10 | CDAE | null | CC1([C@H](CO)NCc2ccc(C3OCCO3)cc2)CC1 | true | CCC(CCC1CCC(C2CCCC2)CC1)C1(C)CC1 | c1cc(C2OCCO2)ccc1CNCC1CC1 | 277.364 | 76.1415 | 1.9826 | 4 | 2 |
CC[C@]1(OC)CC[C@@H](O)[C@H](N(C)[C@@H]2COC[C@H]2OC)C1 | 2,355,626,742 | CTUWLWQTWVIYOP-RYPNDVFKSA-N | 287.4 | 1.041 | 0 | 10 | CDAE | null | CC[C@]1(OC)CC[C@@H](O)[C@H](N(C)[C@@H]2COC[C@H]2OC)C1 | true | CCC1CCCC1C(C)C1CC(CC)(CC)CCC1C | C1CCC(NC2CCOC2)CC1 | 287.4 | 76.8438 | 1.0406 | 5 | 1 |
COc1ccc(C)cc1CN1[C@H](C)CCS1(=O)=O | 902,844,106 | CKEJDUQEXULVRA-LLVKDONJSA-N | 269.366 | 1.928 | 0 | 10 | CDAE | null | COc1ccc(C)cc1CN1[C@H](C)CCS1(=O)=O | true | CCC1CCC(C)CC1CC1C(C)CCC1(C)C | O=S1(=O)CCCN1Cc1ccccc1 | 269.366 | 71.1398 | 1.92762 | 3 | 0 |
N[C@H]1C[C@@H](CC(=O)NCc2ccc(CC(=O)O)cc2)C1 | 2,182,124,022 | XAWRKCJQAHLPNY-BETUJISGSA-N | 276.336 | 1.057 | 0 | 10 | CDAE | null | N[C@H]1C[C@@H](CC(=O)NCc2ccc(CC(=O)O)cc2)C1 | true | CC(C)CC1CCC(CCC(C)CC2CC(C)C2)CC1 | O=C(CC1CCC1)NCc1ccccc1 | 276.336 | 74.9449 | 1.0573 | 3 | 3 |
Cc1n[nH]c(C)c1C(=O)N1CCN[C@H](CC(F)(F)F)C1 | 2,176,106,555 | XMYBFQNKRKLLRB-SECBINFHSA-N | 290.289 | 1.393 | 0 | 10 | CDAE | null | Cc1n[nH]c(C)c1C(=O)N1CCN[C@H](CC(F)(F)F)C1 | true | CC1CCC(C)C1C(C)C1CCCC(CC(C)(C)C)C1 | O=C(c1cn[nH]c1)N1CCNCC1 | 290.289 | 66.4279 | 1.39294 | 3 | 2 |
CC(C)(C)OC[C@H]1CCCN(C(=O)C(F)(F)CN)C1 | 2,113,677,503 | XOSCILAQISLOQS-JTQLQIEISA-N | 278.343 | 1.634 | 0 | 10 | CDAE | null | CC(C)(C)OC[C@H]1CCCN(C(=O)C(F)(F)CN)C1 | true | CCC(C)(C)C(C)C1CCCC(CCC(C)(C)C)C1 | C1CCNCC1 | 278.343 | 69.0104 | 1.6341 | 3 | 1 |
O=C(O)CC[C@H]1CCN(C[C@H](O)C(F)(F)F)C1 | 134,678,835 | IBWUPICGOJRKOO-YUMQZZPRSA-N | 255.236 | 1.096 | 0 | 10 | CDAE | null | O=C(O)CC[C@H]1CCN(C[C@H](O)C(F)(F)F)C1 | true | CC(C)CCC1CCC(CC(C)C(C)(C)C)C1 | C1CCNC1 | 255.236 | 53.4786 | 1.0963 | 3 | 2 |
CC1(C)C[C@@](NC[C@H]2CCCOCC2)(C(=O)O)CO1 | 2,346,108,242 | XPDVFGMYWYVMPE-FZMZJTMJSA-N | 271.357 | 1.415 | 0 | 10 | CDAE | null | CC1(C)C[C@@](NC[C@H]2CCCOCC2)(C(=O)O)CO1 | true | CC(C)C1(CCC2CCCCCC2)CCC(C)(C)C1 | C1COCCC(CNC2CCOC2)C1 | 271.357 | 71.1775 | 1.415 | 4 | 2 |
Cc1ccc([C@@H](N)[C@](C)(O)c2cccnn2)c(C)n1 | 2,112,282,235 | ZVYDAYXZBZXJGO-ZIAGYGMSSA-N | 258.325 | 1.396 | 0 | 10 | CDAE | null | Cc1ccc([C@@H](N)[C@](C)(O)c2cccnn2)c(C)n1 | true | CC1CCC(C(C)C(C)(C)C2CCCCC2)C(C)C1 | c1cncc(CCc2cccnn2)c1 | 258.325 | 72.2422 | 1.39594 | 5 | 2 |
COC[C@]1(CN[C@@H]2C[C@@H]3C[C@H]3C[C@H]2C)CCCN1 | 2,027,875,060 | MIKFIDDRTJUFTR-UXXRCYHCSA-N | 252.402 | 1.779 | 0 | 10 | CDAE | null | COC[C@]1(CN[C@@H]2C[C@@H]3C[C@H]3C[C@H]2C)CCCN1 | true | CCCC1(CCC2CC3CC3CC2C)CCCC1 | C1CNC(CNC2CCC3CC3C2)C1 | 252.402 | 73.6294 | 1.7792 | 3 | 2 |
CP1(=O)CCC(NC[C@@]2(O)CCCSC2)CC1 | 2,303,727,634 | XNGHSSSFDMCVAI-BGMSHATGSA-N | 277.37 | 1.989 | 0 | 10 | CDAE | null | CP1(=O)CCC(NC[C@@]2(O)CCCSC2)CC1 | true | CC1(C)CCC(CCC2(C)CCCCC2)CC1 | O=[PH]1CCC(NCC2CCCSC2)CC1 | 277.37 | 75.798 | 1.9894 | 4 | 2 |
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