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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CCC(CC)CN[C@H](CO)CNC(=O)c1cccnc1 | 1,379,348,519 | JAMHKQXVFBBUTB-AWEZNQCLSA-N | 279.384 | 1.198 | 0 | 10 | CDAE | null | CCC(CC)CN[C@H](CO)CNC(=O)c1cccnc1 | true | CCC(CC)CCC(CC)CCC(C)C1CCCCC1 | c1ccncc1 | 279.384 | 79.5187 | 1.1981 | 4 | 3 |
CN[C@](COc1cccc(CCO)c1)(C(=O)O)C(C)C | 2,283,546,771 | IZJKUEWESKQBLU-HNNXBMFYSA-N | 281.352 | 1.299 | 0 | 10 | CDAE | null | CN[C@](COc1cccc(CCO)c1)(C(=O)O)C(C)C | true | CCCC1CCCC(CCC(CC)(C(C)C)C(C)C)C1 | c1ccccc1 | 281.352 | 76.9913 | 1.299 | 4 | 3 |
CCCCC(=O)N1CC[C@@H]([C@@H](C)NCCNC(C)=O)C1 | 1,853,523,066 | UXZDNZQWOKSDQR-TZMCWYRMSA-N | 283.416 | 1.139 | 0 | 10 | CDAE | null | CCCCC(=O)N1CC[C@@H]([C@@H](C)NCCNC(C)=O)C1 | true | CCCCC(C)C1CCC(C(C)CCCCC(C)C)C1 | C1CCNC1 | 283.416 | 80.3604 | 1.1393 | 3 | 2 |
CN(C[C@@H]1C[C@@H]2CC[C@H](C1)O2)c1cncc(CO)n1 | 2,124,875,361 | GKJQQFDORPXJGH-LMKPVCQUSA-N | 263.341 | 1.363 | 0 | 10 | CDAE | null | CN(C[C@H]1C[C@H]2CC[C@@H](C1)O2)c1cncc(CO)n1 | false | CCC1CCCC(C(C)CC2CC3CCC(C3)C2)C1 | c1cnc(NCC2CC3CCC(C2)O3)cn1 | 263.341 | 71.8438 | 1.3627 | 5 | 1 |
COCC[C@@H](COC)NC(=O)c1c(C)cc(C)nc1C | 908,288,583 | CUVMHWFFHXVRDH-ZDUSSCGKSA-N | 280.368 | 1.788 | 0 | 10 | CDAE | null | COCC[C@@H](COC)NC(=O)c1c(C)cc(C)nc1C | true | CCCCC(CCC)CC(C)C1C(C)CC(C)CC1C | c1ccncc1 | 280.368 | 78.0712 | 1.78816 | 4 | 1 |
CN=c1ccc(Cl)c(CN2C[C@H](C)C[C@H](O)[C@@H]2C)[nH]1 | 2,227,609,804 | NEPMMQZSIIVWQR-NRUUGDAUSA-N | 283.803 | 1.79 | 0 | 10 | CDAE | null | CN=c1ccc(Cl)c(CN2C[C@H](C)C[C@H](O)[C@@H]2C)[nH]1 | true | CCC1CCC(C)C(CC2CC(C)CC(C)C2C)C1 | N=c1cccc(CN2CCCCC2)[nH]1 | 283.803 | 76.9495 | 1.7898 | 3 | 2 |
CO[C@H]1CN(C(=O)C2(C(C)(C)OC)CC2)CCC1=O | 2,343,566,662 | NPVBPJZABVAQJZ-NSHDSACASA-N | 269.341 | 1.008 | 0 | 10 | CDAE | null | CO[C@H]1CN(C(=O)C2(C(C)(C)OC)CC2)CCC1=O | true | CCC1CC(C(C)C2(C(C)(C)CC)CC2)CCC1C | O=C1CCN(C(=O)C2CC2)CC1 | 269.341 | 69.756 | 1.008 | 4 | 0 |
CCS[C@H]1CCN([C@@]2(C(=O)O)CNC(C)(C)C2)C1 | 2,325,937,830 | SOTQNMALLZPNIU-GXFFZTMASA-N | 272.414 | 1.409 | 0 | 10 | CDAE | null | CCS[C@H]1CCN([C@@]2(C(=O)O)CNC(C)(C)C2)C1 | true | CCCC1CCC(C2(C(C)C)CCC(C)(C)C2)C1 | C1CCN(C2CCNC2)C1 | 272.414 | 75.1755 | 1.4091 | 4 | 2 |
CCN[C@H]1CCN(C(=O)N2CCOC[C@H](CC)C2)C1 | 2,269,971,246 | DTJLWZOHOFPGTH-OLZOCXBDSA-N | 269.389 | 1.149 | 0 | 10 | CDAE | null | CCN[C@H]1CCN(C(=O)N2CCOC[C@H](CC)C2)C1 | true | CCCC1CCC(C(C)C2CCCCC(CC)C2)C1 | O=C(N1CCCC1)N1CCCOCC1 | 269.389 | 75.2237 | 1.1486 | 3 | 1 |
O=C(CC1CCOCC1)[C@@H](O)c1ncc2n1CCC2 | 2,338,426,163 | CUSICYFCZAPDSJ-CYBMUJFWSA-N | 264.325 | 1.249 | 0 | 10 | CDAE | null | O=C(CC1CCOCC1)[C@@H](O)c1ncc2n1CCC2 | true | CC(CC1CCCCC1)C(C)C1CCC2CCCC21 | O=C(Cc1ncc2n1CCC2)CC1CCOCC1 | 264.325 | 68.6748 | 1.2485 | 5 | 1 |
CC(=O)c1ccc(NC(=O)C23CCC(CC2)N3)nc1 | 2,268,286,553 | YUGHKAAEXYUPJM-UHFFFAOYSA-N | 259.309 | 1.507 | 0 | 10 | CDAE | null | CC(=O)c1ccc(NC(=O)C23CCC(CC2)N3)nc1 | true | CC(C)C1CCC(CC(C)C23CCC(CC2)C3)CC1 | O=C(Nc1ccccn1)C12CCC(CC1)N2 | 259.309 | 70.9939 | 1.5073 | 4 | 2 |
CC(C)C[C@@H](N[C@H]1CO[C@H](C(F)(F)F)C1)C(N)=O | 2,253,533,250 | NEZIBOFVCOIOGE-HLTSFMKQSA-N | 268.279 | 1.196 | 0 | 10 | CDAE | null | CC(C)C[C@@H](N[C@H]1CO[C@H](C(F)(F)F)C1)C(N)=O | true | CC(C)CC(CC1CCC(C(C)(C)C)C1)C(C)C | C1CCOC1 | 268.279 | 59.7731 | 1.1958 | 3 | 2 |
CCn1ncc(OC)c1[C@]1(O)CC[C@@H]2[C@@H]1C2(F)F | 2,222,738,602 | XBMWLLISVUPKQT-HDBBIHSSSA-N | 258.268 | 1.774 | 0 | 10 | CDAE | null | CCn1ncc(OC)c1[C@]1(O)CC[C@@H]2[C@@H]1C2(F)F | true | CCC1CCC(CC)C1C1(C)CCC2C1C2(C)C | c1cc(C2CCC3CC32)[nH]n1 | 258.268 | 59.5108 | 1.7743 | 4 | 1 |
COCCCCCN1CCC(N2CC[C@@H](O)C2)CC1 | 662,157,768 | QIOZYDOUCDWWSQ-OAHLLOKOSA-N | 270.417 | 1.334 | 0 | 10 | CDAE | null | COCCCCCN1CCC(N2CC[C@@H](O)C2)CC1 | true | CCCCCCCC1CCC(C2CCC(C)C2)CC1 | C1CCN(C2CCNCC2)C1 | 270.417 | 77.3858 | 1.3341 | 4 | 1 |
CCn1cc([C@H](NC)C2(O)CC(SC)C2)cn1 | 1,943,453,849 | OJXXOPVOPULBQG-CXQJBGSLSA-N | 255.387 | 1.42 | 0 | 10 | CDAE | null | CCn1cc([C@H](NC)C2(O)CC(SC)C2)cn1 | true | CCC1CCC(C(CC)C2(C)CC(CC)C2)C1 | c1n[nH]cc1CC1CCC1 | 255.387 | 71.1885 | 1.42 | 5 | 2 |
C[C@@]1(CN[C@H]2CCOCC23CCCC3)COCCN1 | 2,136,454,825 | VDHWQAFYACPJQH-UONOGXRCSA-N | 268.401 | 1.304 | 0 | 10 | CDAE | null | C[C@@]1(CN[C@H]2CCOCC23CCCC3)COCCN1 | true | CC1(CCC2CCCCC23CCCC3)CCCCC1 | C1CCC2(C1)COCCC2NCC1COCCN1 | 268.401 | 75.3544 | 1.3038 | 4 | 2 |
CCOC(C)(C)CNC(=O)N[C@H]1CC[C@H]1CC(=O)O | 2,126,620,211 | ZQZLCSKWGUZQJV-UWVGGRQHSA-N | 272.345 | 1.354 | 0 | 10 | CDAE | null | CCOC(C)(C)CNC(=O)N[C@H]1CC[C@H]1CC(=O)O | true | CCCC(C)(C)CCC(C)CC1CCC1CC(C)C | C1CCC1 | 272.345 | 71.0042 | 1.354 | 3 | 3 |
CCNc1ccnc(C(=O)N[C@@H]2CSC[C@H]2C)c1 | 397,781,383 | DEDUXUSWPHVUTC-BXKDBHETSA-N | 265.382 | 1.995 | 0 | 10 | CDAE | null | CCNc1ccnc(C(=O)N[C@@H]2CSC[C@H]2C)c1 | true | CCCC1CCCC(C(C)CC2CCCC2C)C1 | O=C(NC1CCSC1)c1ccccn1 | 265.382 | 76.1439 | 1.9947 | 4 | 2 |
CCn1ccnc1C(=O)NC[C@H](C)NCC=C(C)C | 1,317,236,902 | UWADYWCZXASGCA-LBPRGKRZSA-N | 264.373 | 1.577 | 0 | 10 | CDAE | null | CCn1ccnc1C(=O)NC[C@H](C)NCC=C(C)C | true | CCC1CCCC1C(C)CCC(C)CCCC(C)C | c1c[nH]cn1 | 264.373 | 77.1299 | 1.5771 | 4 | 2 |
CCCC1(OCc2nc(CNC)cs2)COC1 | 2,250,816,570 | NHUBZZCAXACSPH-UHFFFAOYSA-N | 256.371 | 1.948 | 0 | 10 | CDAE | null | CCCC1(OCc2nc(CNC)cs2)COC1 | true | CCCC1CCC(CCC2(CCC)CCC2)C1 | c1csc(COC2COC2)n1 | 256.371 | 68.1247 | 1.9482 | 5 | 1 |
CC(C)(C)NCc1ncccc1N1C[C@@H]2COC[C@H]21 | 2,129,791,209 | ASASAUJMZDHRLA-BXUZGUMPSA-N | 261.369 | 1.805 | 0 | 10 | CDAE | null | CC(C)(C)NCc1ncccc1N1C[C@@H]2COC[C@H]21 | true | CC(C)(C)CCC1CCCCC1C1CC2CCCC21 | c1cncc(N2CC3COCC32)c1 | 261.369 | 76.2727 | 1.8047 | 4 | 1 |
CCC[C@@](C(=O)O)(C1CC1)N1CC(n2cnnc2)C1 | 2,346,657,698 | XREXRGRXVYCZMV-ZDUSSCGKSA-N | 264.329 | 1.168 | 0 | 10 | CDAE | null | CCC[C@@](C(=O)O)(C1CC1)N1CC(n2cnnc2)C1 | true | CCCC(C(C)C)(C1CC1)C1CC(C2CCCC2)C1 | c1nncn1C1CN(CC2CC2)C1 | 264.329 | 68.6308 | 1.1683 | 5 | 1 |
CN[C@@H](Cc1cnccn1)c1ccc(S(C)(=O)=O)cc1 | 2,169,220,391 | FHSRJENWDDKQQT-AWEZNQCLSA-N | 291.376 | 1.383 | 0 | 10 | CDAE | null | CN[C@@H](Cc1cnccn1)c1ccc(S(C)(=O)=O)cc1 | true | CCC(CC1CCCCC1)C1CCC(C(C)(C)C)CC1 | c1ccc(CCc2cnccn2)cc1 | 291.376 | 77.0885 | 1.3833 | 5 | 1 |
C[C@@H](N=c1[nH]nc(C(=O)O)o1)[C@H]1C[C@H]2CC[C@H]1C2 | 2,263,552,201 | SOLMGTDACTUATC-RYPBNFRJSA-N | 251.286 | 1.426 | 0 | 10 | CDAE | null | C[C@@H](N=c1[nH]nc(C(=O)O)o1)[C@H]1C[C@H]2CC[C@H]1C2 | true | CC(C)C1CCC(CC(C)C2CC3CCC2C3)C1 | c1n[nH]c(=NCC2CC3CCC2C3)o1 | 251.286 | 61.776 | 1.4263 | 4 | 2 |
O[C@H]1C[C@@H](CNC2CC(n3cccn3)C2)C12CCC2 | 1,875,444,561 | CKDALLFHOSJBGQ-ABXWRUBCSA-N | 261.369 | 1.727 | 0 | 10 | CDAE | null | O[C@H]1C[C@@H](CNC2CC(n3cccn3)C2)C12CCC2 | true | CC1CC(CCC2CC(C3CCCC3)C2)C12CCC2 | c1cnn(C2CC(NCC3CCC34CCC4)C2)c1 | 261.369 | 72.6865 | 1.7273 | 4 | 2 |
C[C@H]1C[C@H]2C[C@](CNC(=O)[C@@H]3CCC[C@@H]3N)(C2)O1 | 2,319,809,537 | DOHUKFYIHAOWLE-BYNIDDHOSA-N | 252.358 | 1.188 | 0 | 10 | CDAE | null | C[C@H]1C[C@H]2C[C@](CNC(=O)[C@@H]3CCC[C@@H]3N)(C2)O1 | true | CC1CC2CC(CCC(C)C3CCCC3C)(C1)C2 | O=C(NCC12CC(CCO1)C2)C1CCCC1 | 252.358 | 68.9451 | 1.1876 | 3 | 2 |
CNC[C@@H]1CN(C[C@@H]2CCCCN(C)C2)C[C@H]1C | 2,050,282,453 | LHLFTOCGVNZLRV-RBSFLKMASA-N | 253.434 | 1.506 | 0 | 10 | CDAE | null | CNC[C@@H]1CN(C[C@@H]2CCCCN(C)C2)C[C@H]1C | true | CCCC1CC(CC2CCCCC(C)C2)CC1C | C1CCC(CN2CCCC2)CNC1 | 253.434 | 77.8587 | 1.5056 | 3 | 1 |
CC1(C)CCCN(C(=O)c2noc3c2CCC3)[C@H]1CO | 2,185,803,555 | CSBZJXVEQQLFCR-LBPRGKRZSA-N | 278.352 | 1.786 | 0 | 10 | CDAE | null | CC1(C)CCCN(C(=O)c2noc3c2CCC3)[C@H]1CO | true | CCC1C(C(C)C2CCC3CCCC32)CCCC1(C)C | O=C(c1noc2c1CCC2)N1CCCCC1 | 278.352 | 73.4533 | 1.7864 | 4 | 1 |
C[C@]1(C(F)(F)F)C[C@H]1C(=O)[C@@]1(O)C[C@@H]2NCC[C@@H]21 | 2,311,392,699 | RLLJEKXJZLIRQM-MVBDTIADSA-N | 263.259 | 1.257 | 0 | 10 | CDAE | null | C[C@]1(C(F)(F)F)C[C@H]1C(=O)[C@@]1(O)C[C@@H]2NCC[C@@H]21 | true | CC(C1CC1(C)C(C)(C)C)C1(C)CC2CCCC21 | O=C(C1CC1)C1CC2NCCC21 | 263.259 | 56.7405 | 1.2569 | 3 | 2 |
C[C@H](CCO)CNC(=O)Nc1ccc2c(c1)OCC(=O)N2 | 266,331,302 | CNTGOYNJPYSLIR-SECBINFHSA-N | 293.323 | 1.158 | 0 | 10 | CDAE | null | C[C@H](CCO)CNC(=O)Nc1ccc2c(c1)OCC(=O)N2 | true | CCCC(C)CCC(C)CC1CCC2CC(C)CCC2C1 | O=C1COc2ccccc2N1 | 293.323 | 78.4549 | 1.1575 | 4 | 4 |
CCN(C[C@H]1CCOC1)C(=O)N[C@H]1C[C@H](CC(=O)O)C1 | 2,169,908,013 | SZDOOCGXSQRNJV-IJLUTSLNSA-N | 284.356 | 1.308 | 0 | 10 | CDAE | null | CCN(C[C@H]1CCOC1)C(=O)N[C@H]1C[C@H](CC(=O)O)C1 | true | CCC(CC1CCCC1)C(C)CC1CC(CC(C)C)C1 | O=C(NCC1CCOC1)NC1CCC1 | 284.356 | 73.4695 | 1.3077 | 3 | 2 |
CC1(C)CO[C@H](CN2CC[C@@]3(CCC[C@@H]3O)C2)CO1 | 2,120,144,901 | QUIXBFBYASPHMI-IPYPFGDCSA-N | 269.385 | 1.417 | 0 | 10 | CDAE | null | CC1(C)CO[C@H](CN2CC[C@@]3(CCC[C@@H]3O)C2)CO1 | true | CC1CCCC12CCC(CC1CCC(C)(C)CC1)C2 | C1CCC2(C1)CCN(CC1COCCO1)C2 | 269.385 | 73.1188 | 1.4173 | 4 | 1 |
CN[C@@H](c1cc(C)nnc1C)[C@](O)(C(F)F)C1CC1 | 1,893,074,202 | HLJYWNZGHGZIOW-AAEUAGOBSA-N | 271.311 | 1.76 | 0 | 10 | CDAE | null | CN[C@@H](c1cc(C)nnc1C)[C@](O)(C(F)F)C1CC1 | true | CCC(C1CC(C)CCC1C)C(C)(C(C)C)C1CC1 | c1cc(CCC2CC2)cnn1 | 271.311 | 66.9845 | 1.76014 | 4 | 2 |
C[C@H]1CCN(C(=O)c2cc(Cl)ccc2N)[C@H](C(N)=O)C1 | 1,467,321,716 | HHHPWIJYLOWZHW-UFBFGSQYSA-N | 295.77 | 1.648 | 0 | 10 | CDAE | null | C[C@H]1CCN(C(=O)c2cc(Cl)ccc2N)[C@H](C(N)=O)C1 | true | CC1CCC(C)C(C(C)C2CCC(C)CC2C(C)C)C1 | O=C(c1ccccc1)N1CCCCC1 | 295.77 | 78.2813 | 1.6482 | 3 | 2 |
CN(C)C[C@H](O)CN(C)C[C@@H]1C[C@]1(C)C(F)(F)F | 2,043,521,538 | RRDCNFRYEKYRKW-DCAQKATOSA-N | 268.323 | 1.429 | 0 | 10 | CDAE | null | CN(C)C[C@H](O)CN(C)C[C@@H]1C[C@]1(C)C(F)(F)F | true | CC(C)CC(C)CC(C)CC1CC1(C)C(C)(C)C | C1CC1 | 268.323 | 64.3268 | 1.4292 | 3 | 1 |
C[C@H](C(=O)N(C)C[C@@]1(C)C=CCCC1)N1CC(N)C1 | 2,131,752,813 | AMTKEYDCNICNIU-DOMZBBRYSA-N | 265.401 | 1.223 | 0 | 10 | CDAE | null | C[C@H](C(=O)N(C)C[C@@]1(C)C=CCCC1)N1CC(N)C1 | true | CC1CC(C(C)C(C)C(C)CC2(C)CCCCC2)C1 | O=C(CN1CCC1)NCC1C=CCCC1 | 265.401 | 77.7454 | 1.2226 | 3 | 1 |
CC(C)C[C@@H](N)CC(=O)NC[C@@]1(CO)CC12CCC2 | 1,967,338,985 | OBZXJHWTLARZGT-IUODEOHRSA-N | 268.401 | 1.419 | 0 | 10 | CDAE | null | CC(C)C[C@@H](N)CC(=O)NC[C@@]1(CO)CC12CCC2 | true | CCC1(CCC(C)CC(C)CC(C)C)CC12CCC2 | C1CC2(C1)CC2 | 268.401 | 75.4769 | 1.4188 | 3 | 3 |
Cn1cc(Br)nc1-c1cncnc1O | 1,955,543,225 | IKBIWRBITPAYKL-UHFFFAOYSA-N | 255.075 | 1.345 | 0 | 10 | CDAE | null | Cn1cc(Br)nc1-c1cncnc1O | true | CC1CC(C)C(C2CCCCC2C)C1 | c1ncc(-c2ncc[nH]2)cn1 | 255.075 | 53.5988 | 1.3452 | 5 | 1 |
Cc1nc(N)c(C)c(-c2cncc3ncn(C)c23)n1 | 692,658,697 | HFGMVYWYWKVSHG-UHFFFAOYSA-N | 254.297 | 1.624 | 0 | 10 | CDAE | null | Cc1nc(N)c(C)c(-c2cncc3ncn(C)c23)n1 | true | CC1CC(C)C(C)C(C2CCCC3CCC(C)C32)C1 | c1cc(-c2cncc3nc[nH]c23)ncn1 | 254.297 | 73.4214 | 1.62434 | 6 | 1 |
CO[C@H]1[C@@H](CF)N(C[C@@H]2C[C@@H]2C(C)C)C[C@H]1OC | 2,318,376,746 | ZEMGJSNEPJYXCB-MRTXSQPYSA-N | 259.365 | 1.962 | 0 | 10 | CDAE | null | CO[C@H]1[C@@H](CF)N(C[C@@H]2C[C@@H]2C(C)C)C[C@H]1OC | true | CCC1CC(CC2CC2C(C)C)C(CC)C1CC | C1CCN(CC2CC2)C1 | 259.365 | 69.365 | 1.9622 | 3 | 0 |
CC[C@H]1CCN[C@@H](C(=O)NCc2cc(C)ccn2)C1 | 328,233,055 | DXAKRVJJKSUHCH-GXTWGEPZSA-N | 261.369 | 1.784 | 0 | 10 | CDAE | null | CC[C@H]1CCN[C@@H](C(=O)NCc2cc(C)ccn2)C1 | true | CCC1CCCC(C(C)CCC2CCCC(C)C2)C1 | O=C(NCc1ccccn1)C1CCCCN1 | 261.369 | 75.6264 | 1.78442 | 3 | 2 |
CO[C@H]1C[C@H](N[C@@H]2C[C@H]3[C@@H]2[C@@H]2CC[C@H]3O2)C[C@H]1OC | 2,331,800,936 | ZSFVMYOGHJPOOT-UTYQJJHVSA-N | 267.369 | 1.334 | 0 | 10 | CDAE | null | CO[C@H]1C[C@H](N[C@@H]2C[C@H]3[C@@H]2[C@@H]2CC[C@H]3O2)C[C@H]1OC | true | CCC1CC(CC2CC3C4CCC(C4)C23)CC1CC | C1CCC(NC2CC3C4CCC(O4)C23)C1 | 267.369 | 71.0317 | 1.3343 | 4 | 1 |
CCN(C)CCCN(C)[C@@H](CC(=N)N)C(F)(F)F | 2,066,293,896 | VYGMOGQBAZVYNS-VIFPVBQESA-N | 268.327 | 1.517 | 0 | 10 | CDAE | null | CCN(C)CCCN(C)[C@@H](CC(=N)N)C(F)(F)F | true | CCC(C)CCCC(C)C(CC(C)C)C(C)(C)C | 268.327 | 66.7921 | 1.51697 | 3 | 2 | |
OC1([C@@H]2CCN(CCc3ncccc3F)C2)CC1 | 2,078,577,192 | PZADTYOEHCCBEW-LLVKDONJSA-N | 250.317 | 1.61 | 0 | 10 | CDAE | null | OC1([C@@H]2CCN(CCc3ncccc3F)C2)CC1 | true | CC1CCCCC1CCC1CCC(C2(C)CC2)C1 | c1ccc(CCN2CCC(C3CC3)C2)nc1 | 250.317 | 66.6298 | 1.61 | 3 | 1 |
CO[C@@H]1CN([C@H]2CCCCC23CC3)C[C@H]1C(=O)O | 2,053,331,455 | IUNSSFFXTBZEQE-UTUOFQBUSA-N | 253.342 | 1.741 | 0 | 10 | CDAE | null | CO[C@@H]1CN([C@H]2CCCCC23CC3)C[C@H]1C(=O)O | true | CCC1CC(C2CCCCC23CC3)CC1C(C)C | C1CCC2(CC2)C(N2CCCC2)C1 | 253.342 | 67.4188 | 1.7406 | 3 | 1 |
CC(C)(F)CCNC(=O)N1C[C@@H]2C[C@H](C(=O)O)[C@@H](C2)C1 | 2,160,893,202 | PSPTYGLQVXMGKG-DCAQKATOSA-N | 286.347 | 1.877 | 0 | 10 | CDAE | null | CC(C)(F)CCNC(=O)N1C[C@H]2C[C@@H](C1)[C@@H](C(=O)O)C2 | false | CC(C)C1CC2CC(C(C)CCCC(C)(C)C)CC1C2 | C1CC2CNCC1C2 | 286.347 | 72.1155 | 1.8768 | 2 | 2 |
C[C@H]1CNCC[C@@]1(Sc1ccc(N)cc1F)C(=O)O | 2,352,028,639 | QMVBCBLVAGTXDX-SDBXPKJASA-N | 284.356 | 1.953 | 0 | 10 | CDAE | null | C[C@H]1CNCC[C@@]1(Sc1ccc(N)cc1F)C(=O)O | true | CC1CCC(CC2(C(C)C)CCCCC2C)C(C)C1 | c1ccc(SC2CCNCC2)cc1 | 284.356 | 73.6869 | 1.9528 | 4 | 3 |
N[C@@H]1CCO[C@H]1C(=O)C[C@@H]1C[C@@H]2COC[C@@H](C2)C1 | 2,085,861,178 | KZHYHQJPHQCWDA-CYRBOEJBSA-N | 253.342 | 1.125 | 0 | 10 | CDAE | null | N[C@@H]1CCO[C@H]1C(=O)C[C@@H]1C[C@@H]2COC[C@@H](C2)C1 | true | CC1CCCC1C(C)CC1CC2CCCC(C2)C1 | O=C(CC1CC2COCC(C2)C1)C1CCCO1 | 253.342 | 67.0964 | 1.1245 | 4 | 1 |
O[C@H](CNO[C@@H]1CCOC1)c1cc(F)ccc1F | 1,971,613,231 | OKUMNZHDRYSJPV-BXKDBHETSA-N | 259.252 | 1.308 | 0 | 10 | CDAE | null | O[C@H](CNO[C@@H]1CCOC1)c1cc(F)ccc1F | true | CC1CCC(C)C(C(C)CCCC2CCCC2)C1 | c1ccc(CCNOC2CCOC2)cc1 | 259.252 | 59.6295 | 1.3083 | 4 | 2 |
Cc1ncc([C@H](N)[C@@](C)(O)C[C@H](C)C(F)F)cn1 | 2,066,617,542 | ZZSBBKHKRKQRBO-JWYUURKGSA-N | 259.3 | 1.827 | 0 | 10 | CDAE | null | Cc1ncc([C@H](N)[C@@](C)(O)C[C@H](C)C(F)F)cn1 | true | CC1CCC(C(C)C(C)(C)CC(C)C(C)C)CC1 | c1cncnc1 | 259.3 | 64.1062 | 1.82712 | 4 | 2 |
Cc1ncnc(C)c1CN(C)[C@@]1(CN)C[C@H]2CC[C@H]1O2 | 2,236,336,891 | OECCUGSQIXLOPE-BPLDGKMQSA-N | 276.384 | 1.174 | 0 | 10 | CDAE | null | Cc1ncnc(C)c1CN(C)[C@@]1(CN)C[C@H]2CC[C@H]1O2 | true | CCC1(C(C)CC2C(C)CCCC2C)CC2CCC1C2 | c1ncc(CNC2CC3CCC2O3)cn1 | 276.384 | 77.2704 | 1.17404 | 5 | 1 |
CN(C[C@H]1[C@@H]2COC[C@@H]21)C[C@H]1C[C@@H]2CCCC[C@@H]2N1 | 2,333,957,831 | QTONERNPMDHRHE-OHQCYIMMSA-N | 264.413 | 1.731 | 0 | 10 | CDAE | null | CN(C[C@H]1C[C@@H]2CCCC[C@@H]2N1)C[C@H]1[C@@H]2COC[C@@H]21 | false | CC(CC1CC2CCCCC2C1)CC1C2CCCC21 | C1CCC2NC(CNCC3C4COCC34)CC2C1 | 264.413 | 76.0727 | 1.7313 | 3 | 1 |
CCN[C@H](C(=O)O)[C@@H](C)S[C@@H]1COC(C)(C)C1 | 703,053,952 | OIFLTDKXRFPHLW-UTLUCORTSA-N | 261.387 | 1.738 | 0 | 10 | CDAE | null | CCN[C@H](C(=O)O)[C@@H](C)S[C@@H]1COC(C)(C)C1 | true | CCCC(C(C)C)C(C)CC1CCC(C)(C)C1 | C1CCOC1 | 261.387 | 70.5895 | 1.7383 | 4 | 2 |
CCN(CCN(C)C)c1cc(C)ncc1C(=O)OC | 2,120,844,126 | BRFJRBDNLQAJKP-UHFFFAOYSA-N | 265.357 | 1.565 | 0 | 10 | CDAE | null | CCN(CCN(C)C)c1cc(C)ncc1C(=O)OC | true | CCC(C)C1CCC(C)CC1C(CC)CCC(C)C | c1ccncc1 | 265.357 | 76.7545 | 1.56452 | 5 | 0 |
CN(C[C@H](N)[C@@H](O)C(C)(C)C)C[C@H]1C[C@@H]2CC[C@H]1O2 | 2,332,180,618 | JCLIXEKJNKJXPU-MBJXGIAVSA-N | 270.417 | 1.22 | 0 | 10 | CDAE | null | CN(C[C@H]1C[C@@H]2CC[C@H]1O2)C[C@H](N)[C@@H](O)C(C)(C)C | false | CC(CC(C)C(C)C(C)(C)C)CC1CC2CCC1C2 | C1CC2CCC1O2 | 270.417 | 76.9362 | 1.22 | 4 | 2 |
CO[C@@H]1CCC[C@H](OCc2nnc(NN)s2)C1 | 87,694,309 | UCZKQFPYFUHHTF-SFYZADRCSA-N | 258.347 | 1.298 | 0 | 10 | CDAE | null | CO[C@@H]1CCC[C@H](OCc2nnc(NN)s2)C1 | true | CCC1CCCC(CCC2CCC(CC)C2)C1 | c1nnc(COC2CCCCC2)s1 | 258.347 | 65.5611 | 1.2979 | 7 | 2 |
O=C(N[C@@H]1CCNCC12CCC2)[C@@H]1COC2(CCC2)C1 | 2,284,806,429 | HBLDYAUTUPLRPE-QWHCGFSZSA-N | 278.396 | 1.594 | 0 | 10 | CDAE | null | O=C(N[C@@H]1CCNCC12CCC2)[C@@H]1COC2(CCC2)C1 | true | CC(CC1CCCCC12CCC2)C1CCC2(CCC2)C1 | O=C(NC1CCNCC12CCC2)C1COC2(CCC2)C1 | 278.396 | 76.3424 | 1.594 | 3 | 2 |
COCC[C@](C)(N[C@@H](CO)c1ccccc1)C(=O)O | 63,012,090 | BBRCKTIGEPPMRG-JSGCOSHPSA-N | 267.325 | 1.189 | 0 | 10 | CDAE | null | COCC[C@](C)(N[C@@H](CO)c1ccccc1)C(=O)O | true | CCCCC(C)(CC(CC)C1CCCCC1)C(C)C | c1ccccc1 | 267.325 | 71.9383 | 1.1894 | 4 | 3 |
CCCn1ncc(Cl)c1N(C)[C@H]1CNC[C@@H]1F | 2,303,667,747 | DNDMGTGVMKKXHK-UWVGGRQHSA-N | 260.744 | 1.693 | 0 | 10 | CDAE | null | CCCn1ncc(Cl)c1N(C)[C@H]1CNC[C@@H]1F | true | CCCC1CCC(C)C1C(C)C1CCCC1C | c1cc(NC2CCNC2)[nH]n1 | 260.744 | 67.4847 | 1.6926 | 4 | 1 |
Cc1ccc([C@]2(OCCN)CN3CCC2CC3)s1 | 2,262,811,623 | COZUYODDDRPXJL-AWEZNQCLSA-N | 266.41 | 1.953 | 0 | 10 | CDAE | null | Cc1ccc([C@]2(OCCN)CN3CCC2CC3)s1 | true | CCCCC1(C2CCC(C)C2)CC2CCC1CC2 | c1csc(C2CN3CCC2CC3)c1 | 266.41 | 74.9044 | 1.95272 | 4 | 1 |
CC(C)(C)OC[C@H]1CCCN(C(=O)[C@@H](O)C(C)(C)N)C1 | 2,176,971,534 | RSBDOXUGHWSTKY-NWDGAFQWSA-N | 286.416 | 1.138 | 0 | 10 | CDAE | null | CC(C)(C)OC[C@H]1CCCN(C(=O)[C@@H](O)C(C)(C)N)C1 | true | CC(C1CCCC(CCC(C)(C)C)C1)C(C)C(C)(C)C | C1CCNCC1 | 286.416 | 79.2822 | 1.1383 | 4 | 2 |
COC(=O)c1ccc(N2CCC[C@H]3CNC[C@H]32)nc1C | 2,162,857,311 | ULLBBSCIPIYIER-WCQYABFASA-N | 275.352 | 1.365 | 0 | 10 | CDAE | null | COC(=O)c1ccc(N2CCC[C@H]3CNC[C@H]32)nc1C | true | CCC(C)C1CCC(C2CCCC3CCCC32)CC1C | c1ccc(N2CCCC3CNCC32)nc1 | 275.352 | 77.0412 | 1.36482 | 5 | 1 |
CCN[C@@H](c1cnc(OC)s1)[C@@H](O)CC1CC1 | 1,943,744,446 | BFOHNEHXHYNKEV-GXSJLCMTSA-N | 256.371 | 1.963 | 0 | 10 | CDAE | null | CCN[C@@H](c1cnc(OC)s1)[C@@H](O)CC1CC1 | true | CCCC(C(C)CC1CC1)C1CCC(CC)C1 | c1ncc(CCCC2CC2)s1 | 256.371 | 68.4315 | 1.9633 | 5 | 2 |
N[C@@H](C[C@@H]1C[C@@H]1CF)[C@H](O)c1cnn(C(F)F)c1 | 2,310,946,617 | HABMLGMTLWBBIF-WPYKOPORSA-N | 263.263 | 1.635 | 0 | 10 | CDAE | null | N[C@@H](C[C@@H]1C[C@@H]1CF)[C@H](O)c1cnn(C(F)F)c1 | true | CCC1CC1CC(C)C(C)C1CCC(C(C)C)C1 | c1n[nH]cc1CCCC1CC1 | 263.263 | 58.6042 | 1.6346 | 4 | 2 |
O[C@@H]1CN(c2cnn(C(F)(F)F)c2)C[C@H]1C1CC1 | 2,219,648,734 | DTDCFQJCFIPIQF-VHSXEESVSA-N | 261.247 | 1.567 | 0 | 10 | CDAE | null | O[C@@H]1CN(c2cnn(C(F)(F)F)c2)C[C@H]1C1CC1 | true | CC1CC(C2CCC(C(C)(C)C)C2)CC1C1CC1 | c1n[nH]cc1N1CCC(C2CC2)C1 | 261.247 | 57.9588 | 1.5665 | 4 | 1 |
CCN(CC)c1cc(N2CCCCC23CNC3)ncn1 | 2,158,169,615 | BBZQXXFNOHETNJ-UHFFFAOYSA-N | 275.4 | 1.655 | 0 | 10 | CDAE | null | CCN(CC)c1cc(N2CCCCC23CNC3)ncn1 | true | CCC(CC)C1CCCC(C2CCCCC23CCC3)C1 | c1cc(N2CCCCC23CNC3)ncn1 | 275.4 | 82.3907 | 1.6551 | 5 | 1 |
COC(=O)c1ccc(C(=O)OC2(C(=O)OC)CC2)s1 | 810,758,076 | XXOKXGYXHLGDFO-UHFFFAOYSA-N | 284.289 | 1.397 | 0 | 10 | CDAE | null | COC(=O)c1ccc(C(=O)OC2(C(=O)OC)CC2)s1 | true | CCC(C)C1CCC(C(C)CC2(C(C)CC)CC2)C1 | O=C(OC1CC1)c1cccs1 | 284.289 | 65.055 | 1.3971 | 7 | 0 |
CO[C@H]1C[C@@H](NC(=O)N(C)C[C@@H]2C[C@@H]3CC[C@H]2O3)C1 | 2,334,040,830 | XQYFRLUCESHLIO-JZRPKSSGSA-N | 268.357 | 1.373 | 0 | 10 | CDAE | null | CO[C@H]1C[C@@H](NC(=O)N(C)C[C@@H]2C[C@@H]3CC[C@H]2O3)C1 | true | CCC1CC(CC(C)C(C)CC2CC3CCC2C3)C1 | O=C(NCC1CC2CCC1O2)NC1CCC1 | 268.357 | 70.9827 | 1.3727 | 3 | 1 |
CNC(=O)c1ccc(N)c(NCC[C@H](N)C(F)(F)F)c1 | 2,191,551,135 | DAVSRCXZMWOVSC-JTQLQIEISA-N | 290.289 | 1.32 | 0 | 10 | CDAE | null | CNC(=O)c1ccc(N)c(NCC[C@H](N)C(F)(F)F)c1 | true | CCC(C)C1CCC(C)C(CCCC(C)C(C)(C)C)C1 | c1ccccc1 | 290.289 | 71.3817 | 1.32 | 4 | 4 |
CCOC(=O)[C@](C)(CCCn1cc(Cl)cn1)NC | 45,436,629 | QFCICISCGFMFCT-LBPRGKRZSA-N | 273.764 | 1.858 | 0 | 10 | CDAE | null | CCOC(=O)[C@](C)(CCCn1cc(Cl)cn1)NC | true | CCCC(C)C(C)(CC)CCCC1CCC(C)C1 | c1cn[nH]c1 | 273.764 | 70.5687 | 1.8579 | 5 | 1 |
NN[C@@H](C[C@]12CO[C@](CF)(C1)C2)[C@H]1CC2(CC2)CO1 | 2,138,010,178 | IAVWTUYKNXEYPU-UZGDPCLZSA-N | 270.348 | 1.296 | 0 | 10 | CDAE | null | NN[C@@H](C[C@]12CO[C@](CF)(C1)C2)[C@H]1CC2(CC2)CO1 | true | CCC(CC12CCC(CC)(C1)C2)C1CCC2(CC2)C1 | C(CC12COC(C1)C2)C1CC2(CC2)CO1 | 270.348 | 68.0771 | 1.2962 | 4 | 2 |
C[C@H]1C[C@]1(CN)C(=O)Nc1ccc(OCC(=O)O)cc1 | 2,157,415,791 | MKMWZEDUGOZSLZ-LKFCYVNXSA-N | 278.308 | 1.073 | 0 | 10 | CDAE | null | C[C@H]1C[C@]1(CN)C(=O)Nc1ccc(OCC(=O)O)cc1 | true | CCC1(C(C)CC2CCC(CCC(C)C)CC2)CC1C | O=C(Nc1ccccc1)C1CC1 | 278.308 | 73.4709 | 1.0734 | 4 | 3 |
CC[C@@H]1C[C@@H](n2nnc3c2CCN[C@@H]3C)CCO1 | 2,063,435,617 | SMCCLNFKDGYNID-OUAUKWLOSA-N | 250.346 | 1.615 | 0 | 10 | CDAE | null | CC[C@@H]1C[C@@H](n2nnc3c2CCN[C@@H]3C)CCO1 | true | CCC1CCCC(C2CCC3C(C)CCCC32)C1 | C1Cc2c(nnn2C2CCOCC2)CN1 | 250.346 | 68.4457 | 1.6149 | 5 | 1 |
CN1C(=O)c2ccccc2[C@H]1CN[C@H]1CN2CCC[C@H]1C2 | 926,763,719 | IFYXEIYRUJJTBE-VBNZEHGJSA-N | 285.391 | 1.497 | 0 | 10 | CDAE | null | CN1C(=O)c2ccccc2[C@H]1CN[C@H]1CN2CCC[C@H]1C2 | true | CC1C(C)C(CCC2CC3CCCC2C3)C2CCCCC12 | O=C1NC(CNC2CN3CCCC2C3)c2ccccc21 | 285.391 | 82.2312 | 1.4971 | 3 | 1 |
CN(C)c1ccc(C(=O)N[C@H](CN)C(C)(C)C)cc1 | 311,283,867 | QGQMPMSNQCHYIM-CYBMUJFWSA-N | 263.385 | 1.856 | 0 | 10 | CDAE | null | CN(C)c1ccc(C(=O)N[C@H](CN)C(C)(C)C)cc1 | true | CCC(CC(C)C1CCC(C(C)C)CC1)C(C)(C)C | c1ccccc1 | 263.385 | 80.5326 | 1.8558 | 3 | 2 |
CN(Cc1nccs1)C1(C(=O)O)C[C@@H]2CC[C@H](C1)N2 | 2,345,068,448 | YTOBEEKROLGOKB-HWYHXSKPSA-N | 281.381 | 1.313 | 0 | 10 | CDAE | null | CN(Cc1nccs1)C1(C(=O)O)C[C@H]2CC[C@@H](C1)N2 | false | CC(C)C1(C(C)CC2CCCC2)CC2CCC(C2)C1 | c1csc(CNC2CC3CCC(C2)N3)n1 | 281.381 | 73.1275 | 1.3127 | 5 | 2 |
CCN(CC)CC(C)(C)NC[C@H]1CCNC(=O)C1 | 2,046,847,263 | KHWGTNQQZLDTRQ-LBPRGKRZSA-N | 255.406 | 1.223 | 0 | 10 | CDAE | null | CCN(CC)CC(C)(C)NC[C@H]1CCNC(=O)C1 | true | CCC(CC)CC(C)(C)CCC1CCCC(C)C1 | O=C1CCCCN1 | 255.406 | 75.6034 | 1.2226 | 3 | 2 |
CC(=O)CCN1CCN(C2CCN(C(C)C)CC2)CC1 | 749,459,705 | GCKCUYWNGRLHHU-UHFFFAOYSA-N | 281.444 | 1.456 | 0 | 10 | CDAE | null | CC(=O)CCN1CCN(C2CCN(C(C)C)CC2)CC1 | true | CC(C)CCC1CCC(C2CCC(C(C)C)CC2)CC1 | C1CC(N2CCNCC2)CCN1 | 281.444 | 83.042 | 1.4559 | 4 | 0 |
CO[C@@H]1CC[C@H](C)N(C(=O)c2ccc(NN)cc2)C1 | 687,210,794 | RNQSVTPXWKGUAW-GXFFZTMASA-N | 263.341 | 1.612 | 0 | 10 | CDAE | null | CO[C@@H]1CC[C@H](C)N(C(=O)c2ccc(NN)cc2)C1 | true | CCC1CCC(C(C)C2CC(CC)CCC2C)CC1 | O=C(c1ccccc1)N1CCCCC1 | 263.341 | 74.7816 | 1.6117 | 4 | 2 |
CCN=c1cc(C(=O)NC[C@@H]2CC[C@@H](C)S2)cn[nH]1 | 2,273,944,081 | GBZKUAKAHLGZHC-KOLCDFICSA-N | 280.397 | 1.344 | 0 | 10 | CDAE | null | CCN=c1cc(C(=O)NC[C@@H]2CC[C@@H](C)S2)cn[nH]1 | true | CCCC1CCCC(C(C)CCC2CCC(C)C2)C1 | N=c1cc(C(=O)NCC2CCCS2)cn[nH]1 | 280.397 | 77.0999 | 1.3442 | 4 | 2 |
O=C(NOC/C=C/Cl)N1CC2(CCOCC2)C1 | 813,759,752 | HSHZAIBUWSWWDX-DAFODLJHSA-N | 260.721 | 1.493 | 0 | 10 | CDAE | null | O=C(NOC/C=C/Cl)N1CC2(CCOCC2)C1 | true | CCCCCCC(C)C1CC2(CCCCC2)C1 | C1CC2(CCO1)CNC2 | 260.721 | 63.5357 | 1.4925 | 3 | 1 |
CC1(C)NC(=O)O[C@@H]1CN1CCCC12CCC(O)CC2 | 2,239,240,553 | DZIMKEFJRUSRNR-MQYJIDSJSA-N | 282.384 | 1.643 | 0 | 10 | CDAE | null | CC1(C)NC(=O)O[C@@H]1CN1CCCC12CCC(O)CC2 | true | CC1CCC2(CCCC2CC2CC(C)CC2(C)C)CC1 | O=C1NCC(CN2CCCC23CCCCC3)O1 | 282.384 | 75.4965 | 1.6429 | 4 | 2 |
CC(C)CN1C[C@H](C(=O)OCc2ncccn2)CC1=O | 791,324,441 | KQWVPOCFCRNGSM-LLVKDONJSA-N | 277.324 | 1.024 | 0 | 10 | CDAE | null | CC(C)CN1C[C@H](C(=O)OCc2ncccn2)CC1=O | true | CC(C)CC1CC(C(C)CCC2CCCCC2)CC1C | O=C1CC(C(=O)OCc2ncccn2)CN1 | 277.324 | 71.353 | 1.0243 | 5 | 0 |
COCCC1(C(=O)N2CC[C@H](C(F)(F)F)[C@H](N)C2)CC1 | 1,775,630,508 | MJYFSAMOAUQXRB-VHSXEESVSA-N | 294.317 | 1.541 | 0 | 10 | CDAE | null | COCCC1(C(=O)N2CC[C@H](C(F)(F)F)[C@H](N)C2)CC1 | true | CCCCC1(C(C)C2CCC(C(C)(C)C)C(C)C2)CC1 | O=C(C1CC1)N1CCCCC1 | 294.317 | 66.8774 | 1.5412 | 3 | 1 |
CCN[C@@H](c1cc(F)n(C)n1)[C@@]1(OC)CCSC1 | 2,033,306,273 | JEQBABOOZWWSPP-NWDGAFQWSA-N | 273.377 | 1.732 | 0 | 10 | CDAE | null | CCN[C@@H](c1cc(F)n(C)n1)[C@@]1(OC)CCSC1 | true | CCCC(C1CC(C)C(C)C1)C1(CC)CCCC1 | c1cc(CC2CCSC2)n[nH]1 | 273.377 | 71.2657 | 1.7319 | 5 | 1 |
CC1(C)[C@@H](CN2CCN(C3CCCC3)CC2)[C@H]1CO | 2,143,072,981 | RQJHEPGMOOEXGK-LSDHHAIUSA-N | 266.429 | 1.811 | 0 | 10 | CDAE | null | CC1(C)[C@H](CO)[C@@H]1CN1CCN(C2CCCC2)CC1 | false | CCC1C(CC2CCC(C3CCCC3)CC2)C1(C)C | C1CCC(N2CCN(CC3CC3)CC2)C1 | 266.429 | 78.1158 | 1.8111 | 3 | 1 |
C[C@H]1[C@@H](C(N)=O)CC[C@@H](C)N1C(=O)[C@H](C)Cc1cnc[nH]1 | 912,243,159 | DWMMSORPHBERAG-DCQANWLSSA-N | 292.383 | 1.089 | 0 | 10 | CDAE | null | C[C@H](Cc1cnc[nH]1)C(=O)N1[C@H](C)CC[C@H](C(N)=O)[C@@H]1C | false | CC(C)C1CCC(C)C(C(C)C(C)CC2CCCC2)C1C | O=C(CCc1cnc[nH]1)N1CCCCC1 | 292.383 | 79.1441 | 1.0892 | 3 | 2 |
Cc1nnc(CN(C)C[C@H](O)[C@H]2CC23CCC3)o1 | 2,321,728,306 | RQVWJJSOOHGGDN-MNOVXSKESA-N | 251.33 | 1.361 | 0 | 10 | CDAE | null | Cc1nnc(CN(C)C[C@H](O)[C@H]2CC23CCC3)o1 | true | CC1CCC(CC(C)CC(C)C2CC23CCC3)C1 | c1nnc(CNCCC2CC23CCC3)o1 | 251.33 | 65.7668 | 1.36092 | 5 | 1 |
CC[C@H](N)c1ccc(N2C[C@@H](OC)[C@H](OC)C2)cn1 | 234,044,262 | VULYDCKIDUATLA-IACUBPJLSA-N | 265.357 | 1.341 | 0 | 10 | CDAE | null | CC[C@H](N)c1ccc(N2C[C@@H](OC)[C@H](OC)C2)cn1 | true | CCC(C)C1CCC(C2CC(CC)C(CC)C2)CC1 | c1cncc(N2CCCC2)c1 | 265.357 | 75.2634 | 1.3414 | 5 | 1 |
CN(CC[C@H]1CCNC1=O)C[C@H]1CC(C)(C)CCO1 | 2,265,516,480 | MYZUZGFXWKEKMK-CHWSQXEVSA-N | 268.401 | 1.65 | 0 | 10 | CDAE | null | CN(CC[C@H]1CCNC1=O)C[C@H]1CC(C)(C)CCO1 | true | CC(CCC1CCCC1C)CC1CCCC(C)(C)C1 | O=C1NCCC1CCNCC1CCCCO1 | 268.401 | 75.9857 | 1.6496 | 3 | 1 |
C[C@]1(C(=O)N[C@H](C(=O)O)[C@@H]2CC=CCC2)CC1(F)F | 1,884,919,703 | REDNXVLPYJHPRR-VDDIYKPWSA-N | 273.279 | 1.957 | 0 | 10 | CDAE | null | C[C@]1(C(=O)N[C@H](C(=O)O)[C@@H]2CC=CCC2)CC1(F)F | true | CC(C)C(CC(C)C1(C)CC1(C)C)C1CCCCC1 | O=C(NCC1CC=CCC1)C1CC1 | 273.279 | 63.7185 | 1.9574 | 2 | 2 |
C[C@H]1OC2(C)CC1(NC(=O)c1cncc(C(=O)O)c1)C2 | 1,966,746,298 | ZNQYWOCVALFADP-UWEQVVMYSA-N | 276.292 | 1.22 | 0 | 10 | CDAE | null | C[C@H]1OC2(C)CC1(NC(=O)c1cncc(C(=O)O)c1)C2 | true | CC(C)C1CCCC(C(C)CC23CC(C)(CC2C)C3)C1 | O=C(NC12COC(C1)C2)c1cccnc1 | 276.292 | 69.5795 | 1.2196 | 4 | 2 |
CC(=O)N1CC(OC(=O)c2cc(C(C)(C)C)nn2C)C1 | 836,034,661 | BESFRDQRGAHXFJ-UHFFFAOYSA-N | 279.34 | 1.105 | 0 | 10 | CDAE | null | CC(=O)N1CC(OC(=O)c2cc(C(C)(C)C)nn2C)C1 | true | CC(C)C1CC(CC(C)C2CC(C(C)(C)C)CC2C)C1 | O=C(OC1CNC1)c1ccn[nH]1 | 279.34 | 73.3655 | 1.1051 | 5 | 0 |
CC(F)(F)[C@@](C)(N[C@H](CF)C(F)(F)F)C(=O)O | 2,305,927,722 | DCSJKLRXMHIUSL-XINAWCOVSA-N | 267.169 | 1.975 | 0 | 10 | CDAE | null | CC(F)(F)[C@@](C)(N[C@H](CF)C(F)(F)F)C(=O)O | true | CCC(CC(C)(C(C)C)C(C)(C)C)C(C)(C)C | 267.169 | 45.6155 | 1.9749 | 2 | 2 | |
CCN[C@H](CC1CC(C)(F)C1)[C@]1(O)CCOC[C@H]1F | 2,130,277,264 | GJAUEMHHKDDIOY-RQASJOBOSA-N | 277.355 | 1.982 | 0 | 10 | CDAE | null | CCN[C@H](CC1CC(C)(F)C1)[C@]1(O)CCOC[C@H]1F | true | CCCC(CC1CC(C)(C)C1)C1(C)CCCCC1C | C1CC(CCC2CCOCC2)C1 | 277.355 | 69.6005 | 1.9823 | 3 | 2 |
CC(C)N[C@]1(CO)CCC[C@H](O[C@@H]2CO[C@H](C)C2)C1 | 2,115,696,025 | LIUHZQWYWMLLAB-CBBWQLFWSA-N | 271.401 | 1.852 | 0 | 10 | CDAE | null | CC(C)N[C@]1(CO)CCC[C@H](O[C@@H]2CO[C@H](C)C2)C1 | true | CCC1(CC(C)C)CCCC(CC2CCC(C)C2)C1 | C1CCC(OC2CCOC2)CC1 | 271.401 | 75.2485 | 1.8521 | 4 | 2 |
CCc1c([C@H](NN)c2cncc(Cl)c2)nnn1CC | 2,266,924,508 | LYMVLRSCFGMIFK-LLVKDONJSA-N | 280.763 | 1.462 | 0 | 10 | CDAE | null | CCc1c([C@H](NN)c2cncc(Cl)c2)nnn1CC | true | CCC1CCC(C(CC)C2CCCC(C)C2)C1CC | c1cncc(Cc2c[nH]nn2)c1 | 280.763 | 73.4871 | 1.4615 | 6 | 2 |
CCS(=O)(=O)C[C@@H](NC)c1ccc(F)cc1COC | 2,141,330,191 | IFDZHPBYWYQBLZ-CYBMUJFWSA-N | 289.372 | 1.667 | 0 | 10 | CDAE | null | CCS(=O)(=O)C[C@@H](NC)c1ccc(F)cc1COC | true | CCCC1CC(C)CCC1C(CC)CC(C)(C)CC | c1ccccc1 | 289.372 | 73.2415 | 1.6673 | 4 | 1 |
CCC[C@@H]1CNCC[C@H]1N1CCC(F)(F)[C@H](CO)C1 | 2,093,483,103 | ONHMPEJFZIQYJD-FRRDWIJNSA-N | 276.371 | 1.714 | 0 | 10 | CDAE | null | CCC[C@@H]1CNCC[C@H]1N1CCC(F)(F)[C@H](CO)C1 | true | CCCC1CCCCC1C1CCC(C)(C)C(CC)C1 | C1CCN(C2CCNCC2)CC1 | 276.371 | 71.3855 | 1.7141 | 3 | 2 |
C[C@H]1O[C@]2(CN3CCC[C@@H](n4ccnc4)C3)C[C@@]1(N)C2 | 2,280,664,204 | UFMMXYBXFFRUEK-KBUPBQIOSA-N | 276.384 | 1.169 | 0 | 10 | CDAE | null | C[C@H]1O[C@]2(CN3CCC[C@@H](n4ccnc4)C3)C[C@@]1(N)C2 | true | CC1CC2(CC3CCCC(C4CCCC4)C3)CC1(C)C2 | c1cn(C2CCCN(CC34CC(CO3)C4)C2)cn1 | 276.384 | 76.3684 | 1.1688 | 5 | 1 |
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