smiles stringlengths 11 107 | zinc_id int64 1.05k 2.36B | inchikey stringlengths 27 27 | mwt float64 250 567 | logp float64 -0.5 6.52 | reactive int64 0 0 | purchasable int64 10 10 | tranche_name stringclasses 1 value | features stringclasses 12 values | canonsmiles stringlengths 11 110 | isSmilesEqual bool 2 classes | generic_scaffold stringlengths 11 55 | scaffold stringlengths 0 52 | rdkit_WT float64 250 567 | rdkit_MR float64 32.9 152 | rdkit_LogP float64 -0.5 6.52 | rdkit_HA float64 0 10 | rdkit_HD float64 0 6 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
COC(=O)[C@@H]1CCCCN1C(=O)c1cccc2nn[nH]c12 | 187,447,221 | MXGLBYSCAAPZCX-NSHDSACASA-N | 288.307 | 1.126 | 0 | 10 | CDAE | null | COC(=O)[C@@H]1CCCCN1C(=O)c1cccc2nn[nH]c12 | true | CCC(C)C1CCCCC1C(C)C1CCCC2CCCC21 | O=C(c1cccc2nn[nH]c12)N1CCCCC1 | 288.307 | 74.5802 | 1.1256 | 5 | 1 |
CN[C@@H]([C@H]1C[C@H](OC)[C@H](OC)C1)C1(O)CC2(CCC2)C1 | 2,187,111,995 | BYTRZUFTDPUFSC-FQUUOJAGSA-N | 283.412 | 1.71 | 0 | 10 | CDAE | null | CN[C@@H]([C@H]1C[C@H](OC)[C@H](OC)C1)C1(O)CC2(CCC2)C1 | true | CCC1CC(C(CC)C2(C)CC3(CCC3)C2)CC1CC | C1CCC(CC2CC3(CCC3)C2)C1 | 283.412 | 77.6335 | 1.7096 | 4 | 2 |
COc1ccc(C)c([C@H](N)[C@H](O)[C@H]2[C@H]3COC[C@H]32)c1 | 2,342,026,876 | JIHYUPYYGJCEQS-AIEDFZFUSA-N | 263.337 | 1.257 | 0 | 10 | CDAE | null | COc1ccc(C)c([C@H](N)[C@H](O)[C@@H]2[C@@H]3COC[C@@H]32)c1 | false | CCC1CCC(C)C(C(C)C(C)C2C3CCCC32)C1 | c1ccc(CCC2C3COCC23)cc1 | 263.337 | 71.9552 | 1.25672 | 4 | 2 |
CN[C@H](c1nc(C)nn1C)[C@H]1CC[C@@H]2[C@H]1C2(F)F | 2,308,649,513 | QXGRZUQYBJJLEQ-JXUBOQSCSA-N | 256.3 | 1.675 | 0 | 10 | CDAE | null | CN[C@H](c1nc(C)nn1C)[C@H]1CC[C@@H]2[C@H]1C2(F)F | true | CCC(C1CC(C)CC1C)C1CCC2C1C2(C)C | c1n[nH]c(CC2CCC3CC23)n1 | 256.3 | 62.1917 | 1.67532 | 4 | 1 |
CC1(C)CNC[C@H](CNC(=O)CC[C@@H]2CCCCO2)O1 | 1,926,461,958 | RHILGXYHAZRCLR-QWHCGFSZSA-N | 284.4 | 1.219 | 0 | 10 | CDAE | null | CC1(C)CNC[C@H](CNC(=O)CC[C@@H]2CCCCO2)O1 | true | CC(CCC1CCCCC1)CCC1CCCC(C)(C)C1 | O=C(CCC1CCCCO1)NCC1CNCCO1 | 284.4 | 77.6564 | 1.2189 | 4 | 2 |
CC[C@](C(=O)O)(C(C)C)N(C)Cc1cn(C)nn1 | 2,326,123,563 | DMNLSTVYQLVABM-GFCCVEGCSA-N | 254.334 | 1.136 | 0 | 10 | CDAE | null | CC[C@](C(=O)O)(C(C)C)N(C)Cc1cn(C)nn1 | true | CCC(C(C)C)(C(C)C)C(C)CC1CCC(C)C1 | c1c[nH]nn1 | 254.334 | 67.9658 | 1.1363 | 5 | 1 |
C[C@H](NC1CCC2(CC1)CNCCO2)c1cnco1 | 2,104,294,798 | NSYDTKHNLKCCDP-DCBWTQNWSA-N | 265.357 | 1.626 | 0 | 10 | CDAE | null | C[C@H](NC1CCC2(CC1)CNCCO2)c1cnco1 | true | CC(CC1CCC2(CCCCC2)CC1)C1CCCC1 | c1ncc(CNC2CCC3(CC2)CNCCO3)o1 | 265.357 | 71.8624 | 1.6264 | 5 | 2 |
F[C@H]1CCO[C@H]1CO[C@@H]1CCCN[C@@H]1C(F)(F)F | 2,320,939,767 | RSZWTDVFWMSULM-JXUBOQSCSA-N | 271.254 | 1.813 | 0 | 10 | CDAE | null | F[C@H]1CCO[C@H]1CO[C@@H]1CCCN[C@@H]1C(F)(F)F | true | CC1CCCC1CCC1CCCCC1C(C)(C)C | C1CNCC(OCC2CCCO2)C1 | 271.254 | 56.0727 | 1.8129 | 3 | 1 |
CCCn1nccc1[C@]1(OCC(=O)O)CO[C@@H](C)C1 | 2,275,449,671 | KJFCBAFALWYZRK-GXFFZTMASA-N | 268.313 | 1.398 | 0 | 10 | CDAE | null | CCCn1nccc1[C@]1(OCC(=O)O)CO[C@@H](C)C1 | true | CCCC1CCCC1C1(CCC(C)C)CCC(C)C1 | c1cc(C2CCOC2)[nH]n1 | 268.313 | 67.8148 | 1.3984 | 5 | 1 |
CC1(C)CC(CNC[C@H](O)CNC(=O)[C@@H]2CC23CC3)C1 | 1,439,029,727 | HFFKQFHOGBJGOK-STQMWFEESA-N | 280.412 | 1.289 | 0 | 10 | CDAE | null | CC1(C)CC(CNC[C@H](O)CNC(=O)[C@@H]2CC23CC3)C1 | true | CC(CCCC1CC(C)(C)C1)CCC(C)C1CC12CC2 | O=C(NCCCNCC1CCC1)C1CC12CC2 | 280.412 | 78.1652 | 1.2894 | 3 | 3 |
Cc1c(C(=O)OCC(C)C)nnn1C[C@H]1CCO[C@H]1C | 2,177,604,157 | JFSGMOLBCPGQNA-NWDGAFQWSA-N | 281.356 | 1.824 | 0 | 10 | CDAE | null | Cc1c(C(=O)OCC(C)C)nnn1C[C@H]1CCO[C@H]1C | true | CC(C)CCC(C)C1CCC(CC2CCCC2C)C1C | c1cn(CC2CCOC2)nn1 | 281.356 | 73.4005 | 1.82432 | 6 | 0 |
CCCn1ccc([C@H](N)[C@@H](O)C2(C)CCOCC2)n1 | 2,269,505,361 | IGXWLKFVOSQZBM-QWHCGFSZSA-N | 267.373 | 1.471 | 0 | 10 | CDAE | null | CCCn1ccc([C@H](N)[C@@H](O)C2(C)CCOCC2)n1 | true | CCCC1CCC(C(C)C(C)C2(C)CCCCC2)C1 | c1cc(CCC2CCOCC2)n[nH]1 | 267.373 | 73.6132 | 1.4705 | 5 | 2 |
CCOc1ncnc2c1CN(C[C@@H]1C[C@H](C)CO1)CC2 | 2,166,377,051 | HNQPEWXLMDKKLP-RYUDHWBXSA-N | 277.368 | 1.658 | 0 | 10 | CDAE | null | CCOc1ncnc2c1CN(C[C@@H]1C[C@H](C)CO1)CC2 | true | CCCC1CCCC2CCC(CC3CCC(C)C3)CC12 | c1ncc2c(n1)CCN(CC1CCCO1)C2 | 277.368 | 75.703 | 1.6584 | 5 | 0 |
COC(=O)c1ccc2nnc(CCP(C)(C)=O)n2c1 | 2,121,325,099 | ZIQKMFHDHLALEU-UHFFFAOYSA-N | 281.252 | 1.681 | 0 | 10 | CDAE | null | COC(=O)c1ccc2nnc(CCP(C)(C)=O)n2c1 | true | CCC(C)C1CCC2CCC(CCC(C)(C)C)C2C1 | c1ccn2cnnc2c1 | 281.252 | 72.352 | 1.6811 | 6 | 0 |
O=C(NC[C@H]1CCC=CO1)c1ccc2c(c1)CNC2 | 379,991,497 | UPVIRZFXNLPQGE-CQSZACIVSA-N | 258.321 | 1.712 | 0 | 10 | CDAE | null | O=C(NC[C@H]1CCC=CO1)c1ccc2c(c1)CNC2 | true | CC(CCC1CCCCC1)C1CCC2CCCC2C1 | O=C(NCC1CCC=CO1)c1ccc2c(c1)CNC2 | 258.321 | 72.5659 | 1.7123 | 3 | 2 |
CN(C)[C@H]1C[C@@H]2C[C@H]1CN2Cc1ccc(N)c(F)c1 | 2,340,985,360 | MHGBFKRHQSNSPK-HUBLWGQQSA-N | 263.36 | 1.932 | 0 | 10 | CDAE | null | CN(C)[C@H]1C[C@@H]2C[C@H]1CN2Cc1ccc(N)c(F)c1 | true | CC(C)C1CC2CC1CC2CC1CCC(C)C(C)C1 | c1ccc(CN2CC3CCC2C3)cc1 | 263.36 | 75.2094 | 1.9323 | 3 | 1 |
CNCCN(C(=O)[C@@H]1CCC[C@H](OC)C1)C(C)C | 1,971,932,794 | BJKSWZDSWVCQKG-OLZOCXBDSA-N | 256.39 | 1.648 | 0 | 10 | CDAE | null | CNCCN(C(=O)[C@@H]1CCC[C@H](OC)C1)C(C)C | true | CCCCC(C(C)C)C(C)C1CCCC(CC)C1 | C1CCCCC1 | 256.39 | 73.5307 | 1.648 | 3 | 1 |
FC(F)Oc1cccc(=NCC2(n3cccn3)CC2)[nH]1 | 2,284,474,666 | NJYZJILMFDHVJU-UHFFFAOYSA-N | 280.278 | 1.903 | 0 | 10 | CDAE | null | FC(F)Oc1cccc(=NCC2(n3cccn3)CC2)[nH]1 | true | CC(C)CC1CCCC(CCC2(C3CCCC3)CC2)C1 | c1ccc(=NCC2(n3cccn3)CC2)[nH]c1 | 280.278 | 67.2897 | 1.9026 | 4 | 1 |
C[C@H](CC(=N)NO)N(C)C1CC(n2ccnc2)C1 | 2,061,744,161 | MDXMFLCBGRHQBF-KPPDAEKUSA-N | 251.334 | 1.253 | 0 | 10 | CDAE | null | C[C@H](CC(=N)NO)N(C)C1CC(n2ccnc2)C1 | true | CCC(C)CC(C)C(C)C1CC(C2CCCC2)C1 | c1cn(C2CCC2)cn1 | 251.334 | 68.7769 | 1.25307 | 5 | 3 |
F[C@H]1CN(Cc2noc(C3CCOCC3)n2)C[C@@H]1F | 2,087,225,991 | FRIMYZSPXDPUJP-UWVGGRQHSA-N | 273.283 | 1.455 | 0 | 10 | CDAE | null | F[C@H]1CN(Cc2noc(C3CCOCC3)n2)C[C@@H]1F | true | CC1CC(CC2CCC(C3CCCCC3)C2)CC1C | C1CCN(Cc2noc(C3CCOCC3)n2)C1 | 273.283 | 62.161 | 1.4554 | 5 | 0 |
CC(C)(O)[C@@H]1CCCN1C[C@H]1C[C@@H](N)C12CCC2 | 2,326,680,701 | XMOVQQXITCMQEM-UPJWGTAASA-N | 252.402 | 1.739 | 0 | 10 | CDAE | null | CC(C)(O)[C@@H]1CCCN1C[C@H]1C[C@@H](N)C12CCC2 | true | CC1CC(CC2CCCC2C(C)(C)C)C12CCC2 | C1CCN(CC2CCC23CCC3)C1 | 252.402 | 73.2592 | 1.7392 | 3 | 2 |
CS(=O)(=O)c1c(N)nsc1NCC1(C(F)F)CC1 | 697,855,882 | ZPOLRMKCTNOHLU-UHFFFAOYSA-N | 297.352 | 1.586 | 0 | 10 | CDAE | null | CS(=O)(=O)c1c(N)nsc1NCC1(C(F)F)CC1 | true | CC1CCC(CCC2(C(C)C)CC2)C1C(C)(C)C | c1cc(NCC2CC2)sn1 | 297.352 | 65.7969 | 1.586 | 6 | 2 |
COc1n[nH]cc1C(=O)N(C)[C@@H](C)[C@@H]1CCCCO1 | 2,268,474,821 | KVBOYKGKZLUEPP-ONGXEEELSA-N | 267.329 | 1.448 | 0 | 10 | CDAE | null | COc1n[nH]cc1C(=O)N(C)[C@@H](C)[C@@H]1CCCCO1 | true | CCC1CCCC1C(C)C(C)C(C)C1CCCCC1 | O=C(NCC1CCCCO1)c1cn[nH]c1 | 267.329 | 70.2862 | 1.4479 | 4 | 1 |
COCC1CC(S[C@](C)(C(=O)O)[C@H]2CCCNC2)C1 | 2,351,926,393 | CGTXHGDBENYRED-KMMRNIFNSA-N | 287.425 | 1.988 | 0 | 10 | CDAE | null | COCC1CC(S[C@](C)(C(=O)O)[C@H]2CCCNC2)C1 | true | CCCC1CC(CC(C)(C(C)C)C2CCCCC2)C1 | C1CNCC(CSC2CCC2)C1 | 287.425 | 77.6135 | 1.9875 | 4 | 2 |
CCCN(CC(=O)NC)c1nc(Cl)ncc1C | 91,658,613 | QIKPGBFTLOGRAV-UHFFFAOYSA-N | 256.737 | 1.401 | 0 | 10 | CDAE | null | CCCN(CC(=O)NC)c1nc(Cl)ncc1C | true | CCCC(CC(C)CC)C1CC(C)CCC1C | c1cncnc1 | 256.737 | 68.3497 | 1.40082 | 4 | 1 |
N=c1nc(O[C@]2(CN)C[C@H]3CCC[C@@H]32)c(N)c(Cl)[nH]1 | 1,891,043,048 | UCGGOAYGPTUJKR-LTMDPNIMSA-N | 283.763 | 1.021 | 0 | 10 | CDAE | null | N=c1nc(O[C@]2(CN)C[C@H]3CCC[C@@H]32)c(N)c(Cl)[nH]1 | true | CCC1(CC2CC(C)CC(C)C2C)CC2CCCC21 | N=c1nc(OC2CC3CCCC32)cc[nH]1 | 283.763 | 71.7262 | 1.02107 | 5 | 4 |
CCC[C@@H](C(=O)OCC)C1(N)CC2(CCNC2)C1 | 2,048,094,812 | JZFXLQYFSVNQTJ-XGNXJENSSA-N | 254.374 | 1.437 | 0 | 10 | CDAE | null | CCC[C@@H](C(=O)OCC)C1(N)CC2(CCNC2)C1 | true | CCCC(C)C(CCC)C1(C)CC2(CCCC2)C1 | C1CC2(C1)CCNC2 | 254.374 | 71.1031 | 1.4368 | 4 | 2 |
CC[C@@H]1COC[C@]1(O)[C@@H](N)C[C@@]12CC[C@@](CC)(C1)OC2 | 2,201,859,325 | JXJPLPJZYINXCU-OLMNGRFOSA-N | 283.412 | 1.841 | 0 | 10 | CDAE | null | CC[C@@H]1COC[C@]1(O)[C@@H](N)C[C@@]12CC[C@@](CC)(C1)OC2 | true | CCC1CCCC1(C)C(C)CC12CCC(CC)(CC1)C2 | C1CC(CCC23CCC(C2)OC3)CO1 | 283.412 | 77.4002 | 1.8406 | 4 | 2 |
COCC[C@]1(CNC[C@H]2[C@H]3C[C@@H]4[C@H]2[C@@H]4C3)CCNC1 | 2,137,486,601 | QSEPURSKEPLBLF-KXKVQDCLSA-N | 264.413 | 1.494 | 0 | 10 | CDAE | null | COCC[C@]1(CNC[C@H]2[C@@H]3C[C@@H]4[C@H](C3)[C@@H]42)CCNC1 | false | CCCCC1(CCCC2C3CC4C(C3)C24)CCCC1 | C1CC(CNCC2C3CC4C(C3)C24)CN1 | 264.413 | 75.9664 | 1.4942 | 3 | 2 |
COc1ccccc1[C@@H](CC(=O)NC1CC1)C(=O)O | 57,550,233 | XSCSBHXECNZFKR-LLVKDONJSA-N | 263.293 | 1.532 | 0 | 10 | CDAE | null | COc1ccccc1[C@@H](CC(=O)NC1CC1)C(=O)O | true | CCC1CCCCC1C(CC(C)CC1CC1)C(C)C | O=C(CCc1ccccc1)NC1CC1 | 263.293 | 69.1525 | 1.5321 | 3 | 2 |
C[C@H](CN)CC1CN(C(=O)[C@@H]2OC[C@H]3CCC[C@@H]32)C1 | 2,230,509,412 | IXMDGHBEFSJSHV-AHLTXXRQSA-N | 266.385 | 1.245 | 0 | 10 | CDAE | null | C[C@H](CN)CC1CN(C(=O)[C@@H]2OC[C@H]3CCC[C@@H]32)C1 | true | CCC(C)CC1CC(C(C)C2CCC3CCCC32)C1 | O=C(C1OCC2CCCC21)N1CCC1 | 266.385 | 73.4764 | 1.2448 | 3 | 1 |
C[C@H](N)c1nnnn1-c1ccc(OCC2CC2)cc1 | 690,110,256 | ZZJIOAAAVLPCEF-VIFPVBQESA-N | 259.313 | 1.471 | 0 | 10 | CDAE | null | C[C@H](N)c1nnnn1-c1ccc(OCC2CC2)cc1 | true | CC(C)C1CCCC1C1CCC(CCC2CC2)CC1 | c1cc(-n2cnnn2)ccc1OCC1CC1 | 259.313 | 69.9754 | 1.4708 | 6 | 1 |
CN[C@H](c1nsc(C)n1)[C@]1(O)C[C@@H]2C[C@@H](OC)C[C@H]21 | 2,133,959,048 | XDNIXQGATBSGEY-KSLZLVKMSA-N | 283.397 | 1.283 | 0 | 10 | CDAE | null | CN[C@H](c1nsc(C)n1)[C@]1(O)C[C@@H]2C[C@@H](OC)C[C@H]21 | true | CCC1CC2CC(C)(C(CC)C3CCC(C)C3)C2C1 | c1nc(CC2CC3CCCC32)ns1 | 283.397 | 73.0245 | 1.28302 | 6 | 2 |
COCCc1ccc([C@H](O)[C@@H]2CO[C@@H]3COC[C@@H]32)cc1 | 2,158,043,617 | QWOOLDOBNBWELB-FPCVCCKLSA-N | 278.348 | 1.57 | 0 | 10 | CDAE | null | COCCc1ccc([C@H](O)[C@@H]2CO[C@@H]3COC[C@H]23)cc1 | false | CCCCC1CCC(C(C)C2CCC3CCCC32)CC1 | c1ccc(CC2COC3COCC23)cc1 | 278.348 | 74.5208 | 1.5703 | 4 | 1 |
O=C(O)CO[C@]1(c2cccc3ccoc23)CCNC1 | 2,276,006,662 | GQDONNLAPJYFGZ-CQSZACIVSA-N | 261.277 | 1.723 | 0 | 10 | CDAE | null | O=C(O)CO[C@]1(c2cccc3ccoc23)CCNC1 | true | CC(C)CCC1(C2CCCC3CCCC32)CCCC1 | c1cc(C2CCNC2)c2occc2c1 | 261.277 | 68.9665 | 1.7226 | 4 | 2 |
CCc1oncc1C(=O)N[C@H](C)[C@@H](C)NC(C)C | 1,700,414,492 | ANAJZIWWXURLNY-NXEZZACHSA-N | 253.346 | 1.742 | 0 | 10 | CDAE | null | CCc1oncc1C(=O)N[C@H](C)[C@@H](C)NC(C)C | true | CCC1CCCC1C(C)CC(C)C(C)CC(C)C | c1cnoc1 | 253.346 | 70.5429 | 1.7418 | 4 | 2 |
O=C1C[C@H](N[C@@H]2CCC[C@H]2C2CC2)C(=O)N1C1CC1 | 2,093,663,858 | DYZDBBAJNAIXOF-XQQFMLRXSA-N | 262.353 | 1.445 | 0 | 10 | CDAE | null | O=C1C[C@H](N[C@@H]2CCC[C@H]2C2CC2)C(=O)N1C1CC1 | true | CC1CC(CC2CCCC2C2CC2)C(C)C1C1CC1 | O=C1CC(NC2CCCC2C2CC2)C(=O)N1C1CC1 | 262.353 | 70.2687 | 1.4446 | 3 | 1 |
CCCn1nc(C)c(N)c1OC[C@](C)(N)C(C)C | 2,078,157,713 | JVTNDUHJKSMCDW-ZDUSSCGKSA-N | 254.378 | 1.936 | 0 | 10 | CDAE | null | CCCn1nc(C)c(N)c1OC[C@](C)(N)C(C)C | true | CCCC1CC(C)C(C)C1CCC(C)(C)C(C)C | c1cn[nH]c1 | 254.378 | 74.5928 | 1.93592 | 5 | 2 |
Cn1nccc1[C@@H]1CCN(C[C@@H]2C[C@@H](F)CC[C@@H]2O)C1 | 2,287,490,425 | LMUNDEHARPHALW-OSFYFWSMSA-N | 281.375 | 1.709 | 0 | 10 | CDAE | null | Cn1nccc1[C@@H]1CCN(C[C@@H]2C[C@@H](F)CC[C@@H]2O)C1 | true | CC1CCC(C)C(CC2CCC(C3CCCC3C)C2)C1 | c1cc(C2CCN(CC3CCCCC3)C2)[nH]n1 | 281.375 | 75.2498 | 1.7085 | 4 | 1 |
C[C@H](NC(=O)C(C)(C)[C@H](N)C(F)(F)F)c1cnco1 | 2,127,453,084 | KMJUHSPEKFESNT-XPUUQOCRSA-N | 279.262 | 1.768 | 0 | 10 | CDAE | null | C[C@H](NC(=O)C(C)(C)[C@H](N)C(F)(F)F)c1cnco1 | true | CC(CC(C)C(C)(C)C(C)C(C)(C)C)C1CCCC1 | c1cocn1 | 279.262 | 60.8721 | 1.7676 | 4 | 2 |
CC[C@@H](C)c1nsc(Cn2cc(CCN)cn2)n1 | 2,041,022,556 | NVHHIYAKLNSAKX-SECBINFHSA-N | 265.386 | 1.798 | 0 | 10 | CDAE | null | CC[C@@H](C)c1nsc(Cn2cc(CCN)cn2)n1 | true | CCCC1CCC(CC2CCC(C(C)CC)C2)C1 | c1cnn(Cc2ncns2)c1 | 265.386 | 72.7024 | 1.7976 | 6 | 1 |
Cc1nc([C@H](CN)N(C)CC[C@H]2CC[C@H](C)O2)nn1C | 2,190,754,135 | OSZDOJBMTTZTKB-UHTWSYAYSA-N | 281.404 | 1.013 | 0 | 10 | CDAE | null | Cc1nc([C@H](CN)N(C)CC[C@H]2CC[C@H](C)O2)nn1C | true | CCC(C(C)CCC1CCC(C)C1)C1CC(C)C(C)C1 | c1nc(CNCCC2CCCO2)n[nH]1 | 281.404 | 78.3514 | 1.01272 | 6 | 1 |
COc1nsc(OC)c1CN[C@H](C)c1cnn(C)c1 | 1,966,196,166 | LQZJEAXDFDLYCV-MRVPVSSYSA-N | 282.369 | 1.745 | 0 | 10 | CDAE | null | COc1nsc(OC)c1CN[C@H](C)c1cnn(C)c1 | true | CCC1CCC(CC)C1CCC(C)C1CCC(C)C1 | c1n[nH]cc1CNCc1cnsc1 | 282.369 | 73.6807 | 1.7446 | 7 | 1 |
COC[C@H](N[C@H]1COC2(CCOCC2)C1)C(F)(F)F | 2,208,781,416 | DHRHDSOYVPPAJE-ZJUUUORDSA-N | 283.29 | 1.491 | 0 | 10 | CDAE | null | COC[C@H](N[C@H]1COC2(CCOCC2)C1)C(F)(F)F | true | CCCC(CC1CCC2(CCCCC2)C1)C(C)(C)C | C1COC2(C1)CCOCC2 | 283.29 | 61.9957 | 1.4914 | 4 | 1 |
CN[C@H](C)CCCN(C)C[C@H]1C[C@H](S(C)(=O)=O)C1 | 2,257,571,488 | UWVXMZWAUXMMSX-JHJVBQTASA-N | 276.446 | 1.13 | 0 | 10 | CDAE | null | CN[C@H](C)CCCN(C)C[C@H]1C[C@H](S(C)(=O)=O)C1 | true | CCC(C)CCCC(C)CC1CC(C(C)(C)C)C1 | C1CCC1 | 276.446 | 76.6085 | 1.1295 | 4 | 1 |
CC[C@H]([C@H]1CCOC1)N1CCC[C@H](CC(=O)O)C1 | 302,387,585 | MTNRPKYHONAACI-FRRDWIJNSA-N | 255.358 | 1.988 | 0 | 10 | CDAE | null | CC[C@H]([C@H]1CCOC1)N1CCC[C@H](CC(=O)O)C1 | true | CCC(C1CCCC1)C1CCCC(CC(C)C)C1 | C1CCN(CC2CCOC2)CC1 | 255.358 | 69.5548 | 1.9882 | 3 | 1 |
CC(C)(O)c1nnc([C@@H](N)CCc2ccccc2)o1 | 83,447,691 | GNEFLNWNHDNPRY-NSHDSACASA-N | 261.325 | 1.93 | 0 | 10 | CDAE | null | CC(C)(O)c1nnc([C@@H](N)CCc2ccccc2)o1 | true | CC(CCC1CCCCC1)C1CCC(C(C)(C)C)C1 | c1ccc(CCCc2nnco2)cc1 | 261.325 | 71.2342 | 1.9296 | 5 | 2 |
CC1(C)C[C@](C)(CO)CN1C(=O)[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@@H]21 | 2,357,598,799 | TTYZQHCLTAEYTK-MKWIENKSSA-N | 279.38 | 1.419 | 0 | 10 | CDAE | null | CC1(C)C[C@](C)(CO)CN1C(=O)[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@H]12 | false | CCC1(C)CC(C(C)C2CC3CC2C2CC32)C(C)(C)C1 | O=C(C1CC2OC1C1CC21)N1CCCC1 | 279.38 | 73.9668 | 1.4193 | 3 | 1 |
CS(=O)(=O)[C@H]1COC[C@@H]1NCCCCCC1CC1 | 2,086,311,832 | DVSPBMIZBZBLSQ-STQMWFEESA-N | 275.414 | 1.358 | 0 | 10 | CDAE | null | CS(=O)(=O)[C@H]1COC[C@@H]1NCCCCCC1CC1 | true | CC(C)(C)C1CCCC1CCCCCCC1CC1 | C(CCNC1CCOC1)CCC1CC1 | 275.414 | 72.4335 | 1.3584 | 4 | 1 |
CCNc1nccnc1C(=O)N1CC2(CCOCC2)C1 | 1,915,835,634 | YIVSATSSYBOACO-UHFFFAOYSA-N | 276.34 | 1.161 | 0 | 10 | CDAE | null | CCNc1nccnc1C(=O)N1CC2(CCOCC2)C1 | true | CCCC1CCCCC1C(C)C1CC2(CCCCC2)C1 | O=C(c1cnccn1)N1CC2(CCOCC2)C1 | 276.34 | 74.5852 | 1.161 | 5 | 1 |
Cc1nonc1CN[C@H](C)[C@@H](C)NC(=O)CCC(F)F | 1,485,179,534 | ZRISGLXBGDNHKM-HTQZYQBOSA-N | 290.314 | 1.406 | 0 | 10 | CDAE | null | Cc1nonc1CN[C@H](C)[C@@H](C)NC(=O)CCC(F)F | true | CC(C)CCC(C)CC(C)C(C)CCC1CCCC1C | c1cnon1 | 290.314 | 68.1794 | 1.40612 | 5 | 2 |
COc1ccc(CNC(=O)[C@@H]2[C@@H](N)[C@H]3CCC[C@H]32)cc1 | 2,355,385,459 | MCHASMOJFNKHEM-QPSCCSFWSA-N | 274.364 | 1.685 | 0 | 10 | CDAE | null | COc1ccc(CNC(=O)[C@@H]2[C@@H](N)[C@H]3CCC[C@H]32)cc1 | true | CCC1CCC(CCC(C)C2C(C)C3CCCC32)CC1 | O=C(NCc1ccccc1)C1CC2CCCC21 | 274.364 | 77.1371 | 1.6848 | 3 | 2 |
COC[C@H](C)[C@H](O)[C@@H](N)c1ccc2c(c1)OCCO2 | 2,092,280,068 | USYXEAUZDKSPRC-HERUPUMHSA-N | 267.325 | 1.101 | 0 | 10 | CDAE | null | COC[C@H](C)[C@H](O)[C@@H](N)c1ccc2c(c1)OCCO2 | true | CCCC(C)C(C)C(C)C1CCC2CCCCC2C1 | c1ccc2c(c1)OCCO2 | 267.325 | 71.4072 | 1.101 | 5 | 2 |
Cc1cc(Cl)cc(C(=O)O)c1NC(=O)[C@H](C)N | 2,217,374,846 | GNBNFIKIDWLKBH-LURJTMIESA-N | 256.689 | 1.632 | 0 | 10 | CDAE | null | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)[C@H](C)N | true | CC1CC(C)C(CC(C)C(C)C)C(C(C)C)C1 | c1ccccc1 | 256.689 | 65.4274 | 1.63232 | 3 | 3 |
N[C@]1(C(=O)c2ccnn2C(F)F)C[C@H]2OCCC[C@@H]21 | 2,344,719,866 | BPFAKXWAJXBOHO-LPBBDHJYSA-N | 271.267 | 1.357 | 0 | 10 | CDAE | null | N[C@]1(C(=O)c2ccnn2C(F)F)C[C@H]2OCCC[C@@H]21 | true | CC(C)C1CCCC1C(C)C1(C)CC2CCCCC21 | O=C(c1ccn[nH]1)C1CC2OCCCC21 | 271.267 | 61.8099 | 1.3573 | 5 | 1 |
CN(C[C@@H]1CCCO1)[C@]1(CN)C[C@H]2C[C@H]1[C@@H]1C[C@@H]21 | 1,917,553,966 | HDVZVONEXGSNFN-GHRCFYLDSA-N | 250.386 | 1.471 | 0 | 10 | CDAE | null | CN(C[C@@H]1CCCO1)[C@]1(CN)C[C@H]2C[C@H]1[C@@H]1C[C@@H]21 | true | CCC1(C(C)CC2CCCC2)CC2CC1C1CC21 | C1COC(CNC2CC3CC2C2CC32)C1 | 250.386 | 71.2004 | 1.4706 | 3 | 1 |
CC(C)[C@@H](CNC(=O)[C@@H]1CCCN1C)NCC1CCC1 | 1,482,517,859 | LTDBWXNKARQSGE-CABCVRRESA-N | 281.444 | 1.611 | 0 | 10 | CDAE | null | CC(C)[C@@H](CNC(=O)[C@@H]1CCCN1C)NCC1CCC1 | true | CC(C)C(CCC1CCC1)CCC(C)C1CCCC1C | O=C(NCCNCC1CCC1)C1CCCN1 | 281.444 | 82.6314 | 1.6111 | 3 | 2 |
COCc1cc(CNC(=O)[C@@H]2CN[C@H](C)C[C@H]2C)on1 | 2,153,758,692 | ZMQQNEAFGIMBEK-GIPNMCIBSA-N | 281.356 | 1.071 | 0 | 10 | CDAE | null | COCc1cc(CNC(=O)[C@@H]2CN[C@H](C)C[C@H]2C)on1 | true | CCCC1CCC(CCC(C)C2CCC(C)CC2C)C1 | O=C(NCc1ccno1)C1CCCNC1 | 281.356 | 73.7984 | 1.0713 | 5 | 2 |
CC[C@H]1CCOC[C@@]1(C(=O)O)N1CCCSCC1 | 2,326,293,895 | PGEFLVRJDLSNNY-WCQYABFASA-N | 273.398 | 1.695 | 0 | 10 | CDAE | null | CC[C@H]1CCOC[C@@]1(C(=O)O)N1CCCSCC1 | true | CCC1CCCCC1(C(C)C)C1CCCCCC1 | C1COCC(N2CCCSCC2)C1 | 273.398 | 73.0988 | 1.6952 | 4 | 1 |
N[C@@H](Cc1ccccc1O[C@@H]1CCSC1)C(=O)O | 258,546,796 | LTDYELPEDUZWMR-MNOVXSKESA-N | 267.35 | 1.525 | 0 | 10 | CDAE | null | N[C@@H](Cc1ccccc1O[C@@H]1CCSC1)C(=O)O | true | CC(C)C(C)CC1CCCCC1CC1CCCC1 | c1ccc(OC2CCSC2)cc1 | 267.35 | 72.1152 | 1.5253 | 4 | 2 |
CN(C)CC[C@@H](N)[C@H](O)c1ccc2c(c1)COCC2 | 2,096,436,713 | NPMDVDGWFYQENK-HUUCEWRRSA-N | 264.369 | 1.072 | 0 | 10 | CDAE | null | CN(C)CC[C@@H](N)[C@H](O)c1ccc2c(c1)COCC2 | true | CC(C)CCC(C)C(C)C1CCC2CCCCC2C1 | c1ccc2c(c1)CCOC2 | 264.369 | 75.9082 | 1.0717 | 4 | 2 |
CO[C@H]1CCC[C@](CO)(CN2CCC[C@@H](C)[C@H]2CO)C1 | 2,356,063,471 | FVBVHJLGUJDPMC-QKPAOTATSA-N | 285.428 | 1.647 | 0 | 10 | CDAE | null | CO[C@H]1CCC[C@](CO)(CN2CCC[C@@H](C)[C@H]2CO)C1 | true | CCC1CCCC(CC)(CC2CCCC(C)C2CC)C1 | C1CCC(CN2CCCCC2)CC1 | 285.428 | 79.6286 | 1.6469 | 4 | 2 |
CC(C)(C)[C@H]1CCN1C(=O)[C@H]1C[C@H]2CNC[C@H]1C2 | 2,042,677,895 | AGJIFZWKLOLNNK-QNWHQSFQSA-N | 250.386 | 1.879 | 0 | 10 | CDAE | null | CC(C)(C)[C@H]1CCN1C(=O)[C@H]1C[C@H]2CNC[C@H]1C2 | true | CC(C1CC2CCCC1C2)C1CCC1C(C)(C)C | O=C(C1CC2CNCC1C2)N1CCC1 | 250.386 | 72.1467 | 1.879 | 2 | 1 |
CC(C)(C)[C@H]1NCC[C@@H]1Nc1ccc(S(C)(=O)=O)cn1 | 2,192,474,695 | LYJYQCFJXBYHDT-AAEUAGOBSA-N | 297.424 | 1.674 | 0 | 10 | CDAE | null | CC(C)(C)[C@H]1NCC[C@@H]1Nc1ccc(S(C)(=O)=O)cn1 | true | CC(C)(C)C1CCC(CC2CCCC2C(C)(C)C)CC1 | c1ccc(NC2CCNC2)nc1 | 297.424 | 80.6202 | 1.6736 | 5 | 2 |
CNCCN(C)[C@H]1CCC[C@@H](NC(=O)OC(C)(C)C)C1 | 1,954,832,145 | KLPIPWUBVIZAJW-OLZOCXBDSA-N | 285.432 | 1.974 | 0 | 10 | CDAE | null | CNCCN(C)[C@H]1CCC[C@@H](NC(=O)OC(C)(C)C)C1 | true | CCCCC(C)C1CCCC(CC(C)CC(C)(C)C)C1 | C1CCCCC1 | 285.432 | 81.9704 | 1.9735 | 4 | 2 |
CN(C)C[C@@](C)(CN)OCc1ccn(C(F)(F)F)n1 | 2,340,388,809 | JNUOLHFSHVZRJJ-SNVBAGLBSA-N | 280.294 | 1.155 | 0 | 10 | CDAE | null | CN(C)C[C@@](C)(CN)OCc1ccn(C(F)(F)F)n1 | true | CCC(C)(CCC1CCC(C(C)(C)C)C1)CC(C)C | c1cn[nH]c1 | 280.294 | 64.3274 | 1.155 | 5 | 1 |
CC1(C)CC[C@@H](CN)N(S(=O)(=O)CC2CCCC2)C1 | 2,093,554,348 | AGVDUDNNAJJJGA-ZDUSSCGKSA-N | 288.457 | 1.956 | 0 | 10 | CDAE | null | CC1(C)CC[C@@H](CN)N(S(=O)(=O)CC2CCCC2)C1 | true | CCC1CCC(C)(C)CC1C(C)(C)CC1CCCC1 | O=S(=O)(CC1CCCC1)N1CCCCC1 | 288.457 | 78.3082 | 1.9557 | 3 | 1 |
C[C@@H](CNC(=O)c1cc[nH]n1)CNC(=O)C1(CF)CCC1 | 1,532,117,801 | XLDCELYPRKYABC-JTQLQIEISA-N | 296.346 | 1.032 | 0 | 10 | CDAE | null | C[C@@H](CNC(=O)c1cc[nH]n1)CNC(=O)C1(CF)CCC1 | true | CCC1(C(C)CCC(C)CCC(C)C2CCCC2)CCC1 | O=C(NCCCNC(=O)C1CCC1)c1cc[nH]n1 | 296.346 | 75.3536 | 1.0316 | 3 | 3 |
CCc1nc(S(=O)(=O)Nc2ccc(OC)cc2N)c[nH]1 | 70,418,272 | QNKHTMGAFJBKRQ-UHFFFAOYSA-N | 296.352 | 1.364 | 0 | 10 | CDAE | null | CCc1nc(S(=O)(=O)Nc2ccc(OC)cc2N)c[nH]1 | true | CCC1CCC(CC(C)(C)C2CCC(CC)C2)C(C)C1 | O=S(=O)(Nc1ccccc1)c1c[nH]cn1 | 296.352 | 76.1806 | 1.3637 | 5 | 3 |
CC1(C)CCN(C(=O)CSc2ccncc2)CCN1 | 2,231,339,092 | TYFIERYWAKSRAV-UHFFFAOYSA-N | 279.409 | 1.774 | 0 | 10 | CDAE | null | CC1(C)CCN(C(=O)CSc2ccncc2)CCN1 | true | CC(CCC1CCCCC1)C1CCCC(C)(C)CC1 | O=C(CSc1ccncc1)N1CCCNCC1 | 279.409 | 78.2397 | 1.7742 | 4 | 1 |
Cc1cc(C)nc([C@H](O)[C@H](N)c2cc(F)n(C)n2)c1 | 2,227,249,054 | FEUOFOGUQGWSDG-OLZOCXBDSA-N | 264.304 | 1.304 | 0 | 10 | CDAE | null | Cc1cc(C)nc([C@H](O)[C@H](N)c2cc(F)n(C)n2)c1 | true | CC1CC(C)CC(C(C)C(C)C2CC(C)C(C)C2)C1 | c1ccc(CCc2cc[nH]n2)nc1 | 264.304 | 68.7652 | 1.30444 | 5 | 2 |
CS[C@@H](CO)[C@@H](C)NC(=O)c1cc(F)cc(C)c1N | 1,295,011,166 | BBDRVFPPOUTRAD-KCJUWKMLSA-N | 286.372 | 1.559 | 0 | 10 | CDAE | null | CS[C@@H](CO)[C@@H](C)NC(=O)c1cc(F)cc(C)c1N | true | CCC(CC)C(C)CC(C)C1CC(C)CC(C)C1C | c1ccccc1 | 286.372 | 76.8664 | 1.55852 | 4 | 3 |
CSCCCCC(=O)NCC1(O)C[C@@H]2CC[C@H](C1)N2 | 2,132,308,358 | KXXKPSLPNBUMAF-ONXXMXGDSA-N | 286.441 | 1.281 | 0 | 10 | CDAE | null | CSCCCCC(=O)NCC1(O)C[C@H]2CC[C@@H](C1)N2 | false | CCCCCCC(C)CCC1(C)CC2CCC(C2)C1 | C1CC2CCC(C1)N2 | 286.441 | 79.3722 | 1.2814 | 4 | 3 |
CCOC(=O)C(C)(C)CN1CCN(C)C2(CC2)C1 | 2,068,145,884 | FXTRTNVLBSZAML-UHFFFAOYSA-N | 254.374 | 1.356 | 0 | 10 | CDAE | null | CCOC(=O)C(C)(C)CN1CCN(C)C2(CC2)C1 | true | CCCC(C)C(C)(C)CC1CCC(C)C2(CC2)C1 | C1CNC2(CC2)CN1 | 254.374 | 71.449 | 1.3557 | 4 | 0 |
CO[C@H]1C[C@H](CNCc2cnsn2)C12CCC2 | 2,016,085,296 | VXIWEJDPLFKLJX-KOLCDFICSA-N | 253.371 | 1.833 | 0 | 10 | CDAE | null | CO[C@H]1C[C@H](CNCc2cnsn2)C12CCC2 | true | CCC1CC(CCCC2CCCC2)C12CCC2 | c1nsnc1CNCC1CCC12CCC2 | 253.371 | 66.8037 | 1.8329 | 5 | 1 |
CC[C@H](CC1CC1)N[C@@]1(C(=O)O)CNC2(CCC2)C1 | 2,348,223,033 | JGYUAXDOKNTMMG-IUODEOHRSA-N | 266.385 | 1.894 | 0 | 10 | CDAE | null | CC[C@H](CC1CC1)N[C@@]1(C(=O)O)CNC2(CCC2)C1 | true | CCC(CC1CC1)CC1(C(C)C)CCC2(CCC2)C1 | C1CC2(C1)CC(NCCC1CC1)CN2 | 266.385 | 74.1242 | 1.8941 | 3 | 3 |
C[C@@H]1CCS[C@H]1CNC(=O)CC[C@H](N)C(F)(F)F | 2,033,418,443 | YGVIHMQSSJMAMD-VGMNWLOBSA-N | 284.347 | 1.914 | 0 | 10 | CDAE | null | C[C@@H]1CCS[C@H]1CNC(=O)CC[C@H](N)C(F)(F)F | true | CC(CCC1CCCC1C)CCC(C)C(C)(C)C | C1CCSC1 | 284.347 | 66.3011 | 1.914 | 3 | 2 |
Cc1nn(C)c(C(=O)N2C[C@H](CN)CC[C@H]2C)c1Cl | 1,969,631,991 | JAKSRYQCKPLXQU-SCZZXKLOSA-N | 284.791 | 1.581 | 0 | 10 | CDAE | null | Cc1nn(C)c(C(=O)N2C[C@H](CN)CC[C@H]2C)c1Cl | true | CCC1CCC(C)C(C(C)C2C(C)CC(C)C2C)C1 | O=C(c1ccn[nH]1)N1CCCCC1 | 284.791 | 75.2319 | 1.58132 | 4 | 1 |
C[C@H]1CCNC(=O)[C@@H]1Nc1ccc([N+](=O)[O-])c(C#N)c1 | 193,522,486 | QSYDWYKNMUXJIT-QPUJVOFHSA-N | 274.28 | 1.403 | 0 | 10 | CDAE | null | C[C@H]1CCNC(=O)[C@@H]1Nc1ccc([N+](=O)[O-])c(C#N)c1 | true | CCC1CC(CC2C(C)CCCC2C)CCC1C(C)C | O=C1NCCCC1Nc1ccccc1 | 274.28 | 72.0128 | 1.40298 | 5 | 2 |
COC[C@](O)(CN)c1ccc2c(c1)CCC(C)(C)O2 | 2,110,239,174 | OYZMAHTYYKEFBB-OAHLLOKOSA-N | 265.353 | 1.583 | 0 | 10 | CDAE | null | COC[C@](O)(CN)c1ccc2c(c1)CCC(C)(C)O2 | true | CCCC(C)(CC)C1CCC2CC(C)(C)CCC2C1 | c1ccc2c(c1)CCCO2 | 265.353 | 74.2972 | 1.5829 | 4 | 2 |
CCN[C@@H]1COc2cc(O[C@H](C)[C@H](C)O)ccc21 | 250,633,328 | LSVKDVXNSKLSQK-OPQQBVKSSA-N | 251.326 | 1.878 | 0 | 10 | CDAE | null | CCN[C@@H]1COc2cc(O[C@H](C)[C@H](C)O)ccc21 | true | CCCC1CCC2CC(CC(C)C(C)C)CCC12 | c1ccc2c(c1)CCO2 | 251.326 | 70.1255 | 1.8777 | 4 | 2 |
CCN1[C@H]2CC[C@@H]1CN(Cc1cc(C(=O)O)on1)C2 | 2,335,570,056 | FQRKBIQDENRPOK-PHIMTYICSA-N | 265.313 | 1.041 | 0 | 10 | CDAE | null | CCN1[C@@H]2CC[C@H]1CN(Cc1cc(C(=O)O)on1)C2 | false | CCC1C2CCC1CC(CC1CCC(C(C)C)C1)C2 | c1cc(CN2CC3CCC(C2)N3)no1 | 265.313 | 67.9293 | 1.0413 | 5 | 1 |
CCOc1cc([C@@]2(O)CCCOC2(C)C)ncn1 | 2,040,362,989 | ZUYFRJZTPBPPDU-ZDUSSCGKSA-N | 252.314 | 1.652 | 0 | 10 | CDAE | null | CCOc1cc([C@@]2(O)CCCOC2(C)C)ncn1 | true | CCCC1CCCC(C2(C)CCCCC2(C)C)C1 | c1cc(C2CCCOC2)ncn1 | 252.314 | 66.3628 | 1.6519 | 5 | 1 |
O=C(NCc1cscn1)N(CCOCCO)C1CCC1 | 663,874,703 | MQABIJWUQZBSHA-UHFFFAOYSA-N | 299.396 | 1.216 | 0 | 10 | CDAE | null | O=C(NCc1cscn1)N(CCOCCO)C1CCC1 | true | CCCCCCC(C(C)CCC1CCCC1)C1CCC1 | O=C(NCc1cscn1)NC1CCC1 | 299.396 | 76.5995 | 1.2161 | 5 | 2 |
Cc1ccncc1[C@H](C)NC(=O)N1CC(C(=O)O)C1 | 1,964,673,540 | NUBTXWCMHIHXOD-VIFPVBQESA-N | 263.297 | 1.177 | 0 | 10 | CDAE | null | Cc1ccncc1[C@H](C)NC(=O)N1CC(C(=O)O)C1 | true | CC(C)C1CC(C(C)CC(C)C2CCCCC2C)C1 | O=C(NCc1cccnc1)N1CCC1 | 263.297 | 68.6195 | 1.17702 | 3 | 2 |
CC[C@H](CNC(=O)NC1CCC(C(=O)O)CC1)COC | 2,143,871,298 | SOHWRMALTCSYNA-VOMCLLRMSA-N | 286.372 | 1.602 | 0 | 10 | CDAE | null | CC[C@H](CNC(=O)NC1CCC(C(=O)O)CC1)COC | true | CCCC(CC)CCC(C)CC1CCC(C(C)C)CC1 | C1CCCCC1 | 286.372 | 75.5732 | 1.6016 | 3 | 3 |
CCc1nc(CNC(=O)[C@@H]2C[C@H]3CNC[C@@H]32)cs1 | 1,973,537,559 | JRRGEYGFZRWFNI-GDPRMGEGSA-N | 265.382 | 1.177 | 0 | 10 | CDAE | null | CCc1nc(CNC(=O)[C@@H]2C[C@H]3CNC[C@@H]32)cs1 | true | CCC1CCC(CCC(C)C2CC3CCCC32)C1 | O=C(NCc1cscn1)C1CC2CNCC21 | 265.382 | 71.2954 | 1.1772 | 4 | 2 |
Cn1nccc1[C@@H](N)C1(O)C[C@@H]2CC[C@H](C1)S2 | 1,943,523,478 | LLZQNRSRAWOUSF-RVJXMIQCSA-N | 253.371 | 1.209 | 0 | 10 | CDAE | null | Cn1nccc1[C@@H](N)C1(O)C[C@H]2CC[C@@H](C1)S2 | false | CC1CCCC1C(C)C1(C)CC2CCC(C2)C1 | c1cc(CC2CC3CCC(C2)S3)[nH]n1 | 253.371 | 68.7212 | 1.209 | 5 | 2 |
C[C@@H](CC(=O)N1CC[C@H]2[C@H](C[C@H]2O)C1)P(C)(C)=O | 2,312,210,812 | DMZOTJPHYNAUDU-WHOHXGKFSA-N | 273.313 | 1.617 | 0 | 10 | CDAE | null | C[C@@H](CC(=O)N1CC[C@H]2[C@H](C[C@H]2O)C1)P(C)(C)=O | true | CC(CC(C)C(C)(C)C)C1CCC2C(C)CC2C1 | C1CC2CCC2CN1 | 273.313 | 72.3343 | 1.617 | 3 | 1 |
O=C(N[C@@H]1C[C@@H]2[C@H]3CC[C@@H](C3)[C@H]12)[C@H]1N[C@@H]2CC[C@H]1C2 | 1,879,371,662 | HXGRZIZWNGLTDW-JOHQISHMSA-N | 260.381 | 1.678 | 0 | 10 | CDAE | null | O=C(N[C@@H]1C[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]21)[C@H]1N[C@@H]2CC[C@H]1C2 | false | CC(CC1CC2C3CCC(C3)C12)C1CC2CCC1C2 | O=C(NC1CC2C3CCC(C3)C12)C1NC2CCC1C2 | 260.381 | 72.4114 | 1.6777 | 2 | 2 |
Cc1ccc(F)cc1CN1C[C@@H]2OC[C@@H](CO)[C@@H]2C1 | 2,121,667,159 | LASKNWBZKQATRS-SNPRPXQTSA-N | 265.328 | 1.573 | 0 | 10 | CDAE | null | Cc1ccc(F)cc1CN1C[C@H]2[C@H](CO)CO[C@H]2C1 | false | CCC1CCC2CC(CC3CC(C)CCC3C)CC12 | c1ccc(CN2CC3CCOC3C2)cc1 | 265.328 | 70.2198 | 1.57322 | 3 | 1 |
CCCN[C@H]1COC[C@@H]1C(=O)c1c(C)nn(C)c1C | 2,090,848,016 | UAZXEMAEMQXMNG-RYUDHWBXSA-N | 265.357 | 1.234 | 0 | 10 | CDAE | null | CCCN[C@H]1COC[C@@H]1C(=O)c1c(C)nn(C)c1C | true | CCCCC1CCCC1C(C)C1C(C)CC(C)C1C | O=C(c1cn[nH]c1)C1CCOC1 | 265.357 | 73.4032 | 1.23424 | 5 | 1 |
CN(Cc1cnn2c1CCC2)[C@H](CN)[C@H]1C[C@@H]2C[C@@H]2C1 | 2,167,818,562 | AFWKYVYZIPELBZ-OQMKEHIESA-N | 274.412 | 1.635 | 0 | 10 | CDAE | null | CN(Cc1cnn2c1CCC2)[C@H](CN)[C@@H]1C[C@H]2C[C@H]2C1 | false | CCC(C(C)CC1CCC2CCCC21)C1CC2CC2C1 | c1nn2c(c1CNCC1CC3CC3C1)CCC2 | 274.412 | 79.1784 | 1.6345 | 4 | 1 |
CS[C@@H](C)C(=O)N1CC[C@H](CNC(=O)C2(C)CCC2)C1 | 1,397,636,493 | WYXRUENQNXFRSE-NWDGAFQWSA-N | 298.452 | 1.893 | 0 | 10 | CDAE | null | CS[C@@H](C)C(=O)N1CC[C@H](CNC(=O)C2(C)CCC2)C1 | true | CCC(C)C(C)C1CCC(CCC(C)C2(C)CCC2)C1 | O=C(NCC1CCNC1)C1CCC1 | 298.452 | 82.6317 | 1.8928 | 3 | 1 |
CCCN[C@H](Cc1ncnn1CC(C)C)[C@H]1CCOC1 | 88,613,100 | NLCUAMJLQNGMCV-UONOGXRCSA-N | 280.416 | 1.881 | 0 | 10 | CDAE | null | CCCN[C@H](Cc1ncnn1CC(C)C)[C@H]1CCOC1 | true | CCCCC(CC1CCCC1CC(C)C)C1CCCC1 | c1n[nH]c(CCC2CCOC2)n1 | 280.416 | 79.5717 | 1.8813 | 5 | 1 |
CC[C@H](O)[C@@H]1CCCCN1[C@H]1CCCC12CNC2 | 2,051,084,634 | DDEKGCXYEXZIOB-IHRRRGAJSA-N | 252.402 | 1.754 | 0 | 10 | CDAE | null | CC[C@H](O)[C@@H]1CCCCN1[C@H]1CCCC12CNC2 | true | CCC(C)C1CCCCC1C1CCCC12CCC2 | C1CCN(C2CCCC23CNC3)CC1 | 252.402 | 73.5845 | 1.7539 | 3 | 2 |
C[C@@H](C(=O)NCCN(C)C(=O)C(C)(C)C)[C@H]1CCCO1 | 1,387,101,462 | XYZIMORWAKUHDO-VXGBXAGGSA-N | 284.4 | 1.422 | 0 | 10 | CDAE | null | C[C@@H](C(=O)NCCN(C)C(=O)C(C)(C)C)[C@H]1CCCO1 | true | CC(CCCC(C)C(C)C(C)(C)C)C(C)C1CCCC1 | C1CCOC1 | 284.4 | 78.2397 | 1.4222 | 3 | 1 |
O=C(O)c1coc(C(=O)NC[C@@H](F)[C@@H]2CCOC2)c1 | 2,229,981,173 | VNRHIDOWAVWCNA-VXNVDRBHSA-N | 271.244 | 1.082 | 0 | 10 | CDAE | null | O=C(O)c1coc(C(=O)NC[C@@H](F)[C@@H]2CCOC2)c1 | true | CC(C)C1CCC(C(C)CCC(C)C2CCCC2)C1 | O=C(NCCC1CCOC1)c1ccco1 | 271.244 | 61.8225 | 1.0822 | 4 | 2 |
COc1ccc(O)c(NC(=O)COCc2cc(C)no2)c1 | 338,173,285 | KIVOPJYOYQBMTK-UHFFFAOYSA-N | 292.291 | 1.853 | 0 | 10 | CDAE | null | COc1ccc(O)c(NC(=O)COCc2cc(C)no2)c1 | true | CCC1CCC(C)C(CC(C)CCCC2CCC(C)C2)C1 | O=C(COCc1ccno1)Nc1ccccc1 | 292.291 | 74.1845 | 1.85252 | 6 | 2 |
Cc1cc(C)n(CCC(=O)O[C@@H]2CCN(CCF)C2)n1 | 802,235,140 | XHOIYOQPPPBGJX-CYBMUJFWSA-N | 283.347 | 1.477 | 0 | 10 | CDAE | null | Cc1cc(C)n(CCC(=O)O[C@@H]2CCN(CCF)C2)n1 | true | CCCC1CCC(CC(C)CCC2CC(C)CC2C)C1 | O=C(CCn1cccn1)OC1CCNC1 | 283.347 | 73.23 | 1.47704 | 5 | 0 |
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