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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
OC[C@@H]1C[C@@H]2C[C@@H](NCc3nnc(C4CC4)s3)[C@@H]1C2 | 934,131,004 | QZQHQCZVSFBHAL-OHBODLIOSA-N | 279.409 | 1.912 | 0 | 10 | CDAE | null | OC[C@@H]1C[C@H]2C[C@H]1[C@H](NCc1nnc(C3CC3)s1)C2 | false | CCC1CC2CC(CCC3CCC(C4CC4)C3)C1C2 | C(NC1CC2CCC1C2)c1nnc(C2CC2)s1 | 279.409 | 73.9185 | 1.9121 | 5 | 2 |
CC1(C)CCc2c(NN)nc([C@H]3[C@@H]4COC[C@@H]43)nc21 | 2,341,365,354 | XPGNRDDFXIKOLA-MYJAWHEDSA-N | 260.341 | 1.346 | 0 | 10 | CDAE | null | CC1(C)CCc2c(NN)nc([C@H]3[C@@H]4COC[C@@H]43)nc21 | true | CCC1CC(C2C3CCCC32)CC2C1CCC2(C)C | c1nc(C2C3COCC32)nc2c1CCC2 | 260.341 | 71.7291 | 1.3458 | 5 | 2 |
CN(CCCO[C@@H]1CCNC1)[C@@H]1CCCC[C@@H]1F | 2,085,996,484 | GGBGOAAPLFRJHT-HZSPNIEDSA-N | 258.381 | 1.968 | 0 | 10 | CDAE | null | CN(CCCO[C@@H]1CCNC1)[C@@H]1CCCC[C@@H]1F | true | CC(CCCCC1CCCC1)C1CCCCC1C | C1CCC(NCCCOC2CCNC2)CC1 | 258.381 | 71.6257 | 1.9675 | 3 | 1 |
C[C@@H]1C[C@@H](N)C(=O)N(C[C@@H]2COc3ccccc3O2)C1 | 2,240,759,078 | LJKSERZDUXVFMD-IJLUTSLNSA-N | 276.336 | 1.022 | 0 | 10 | CDAE | null | C[C@@H]1C[C@@H](N)C(=O)N(C[C@@H]2COc3ccccc3O2)C1 | true | CC1CC(C)C(C)C(CC2CCC3CCCCC3C2)C1 | O=C1CCCCN1CC1COc2ccccc2O1 | 276.336 | 74.6894 | 1.0221 | 4 | 1 |
CC(C)N[C@@](COCCN(C)C)(C(=O)O)C1(C)CC1 | 1,879,634,739 | DREARQPYGVAJFR-AWEZNQCLSA-N | 272.389 | 1.186 | 0 | 10 | CDAE | null | CC(C)N[C@@](COCCN(C)C)(C(=O)O)C1(C)CC1 | true | CC(C)CCCCC(CC(C)C)(C(C)C)C1(C)CC1 | C1CC1 | 272.389 | 75.3525 | 1.1861 | 4 | 2 |
COCC1([C@H](CN)N(C)C[C@H](C)OC)CC=CC1 | 2,047,728,519 | HVXMORPUQHPINR-STQMWFEESA-N | 256.39 | 1.263 | 0 | 10 | CDAE | null | COCC1([C@H](CN)N(C)C[C@H](C)OC)CC=CC1 | true | CCCC1(C(CC)C(C)CC(C)CC)CCCC1 | C1=CCCC1 | 256.39 | 74.6264 | 1.2632 | 4 | 1 |
COCCNC[C@@H](C)CN1CCC[C@@H]1c1nncs1 | 2,140,024,696 | ITXJSZHSMRFORG-VXGBXAGGSA-N | 284.429 | 1.547 | 0 | 10 | CDAE | null | COCCNC[C@@H](C)CN1CCC[C@@H]1c1nncs1 | true | CCCCCCC(C)CC1CCCC1C1CCCC1 | c1nnc(C2CCCN2)s1 | 284.429 | 77.3667 | 1.5471 | 6 | 1 |
COC(=O)N(C)CCN(C)CC1(CC(N)=S)CC1 | 690,748,140 | ASEMNZQAVVHJOR-UHFFFAOYSA-N | 273.402 | 1.073 | 0 | 10 | CDAE | null | COC(=O)N(C)CCN(C)CC1(CC(N)=S)CC1 | true | CCC(C)C(C)CCC(C)CC1(CC(C)C)CC1 | C1CC1 | 273.402 | 75.6014 | 1.0728 | 4 | 1 |
CCCOc1cnn([C@]2(C(=O)O)C[C@H](N)C2(C)C)c1 | 2,088,748,505 | UFIZMRIBONHRJL-GWCFXTLKSA-N | 267.329 | 1.209 | 0 | 10 | CDAE | null | CCCOc1cnn([C@]2(C(=O)O)C[C@H](N)C2(C)C)c1 | true | CCCCC1CCC(C2(C(C)C)CC(C)C2(C)C)C1 | c1cnn(C2CCC2)c1 | 267.329 | 69.9962 | 1.209 | 5 | 2 |
CCCC1(O[C@@]2(C(=O)O)CCOC2(C)C)COC1 | 2,260,143,768 | DGIIZAROCQJXKN-CYBMUJFWSA-N | 258.314 | 1.594 | 0 | 10 | CDAE | null | CCCC1(O[C@@]2(C(=O)O)CCOC2(C)C)COC1 | true | CCCC1(CC2(C(C)C)CCCC2(C)C)CCC1 | C1CC(OC2COC2)CO1 | 258.314 | 64.5578 | 1.5944 | 4 | 1 |
CCCNCc1cnc(-c2ncc(C)cn2)nc1O | 387,612,964 | XNCLZKWRBNXHQQ-UHFFFAOYSA-N | 259.313 | 1.447 | 0 | 10 | CDAE | null | CCCNCc1cnc(-c2ncc(C)cn2)nc1O | true | CCCCCC1CCC(C2CCC(C)CC2)CC1C | c1cnc(-c2ncccn2)nc1 | 259.313 | 71.4575 | 1.44722 | 6 | 2 |
CN(Cc1ccc(=N)[nH]c1)c1ccnc(C(F)(F)F)n1 | 2,165,641,850 | NJTGCQDACRPPEW-UHFFFAOYSA-N | 283.257 | 1.939 | 0 | 10 | CDAE | null | CN(Cc1ccc(=N)[nH]c1)c1ccnc(C(F)(F)F)n1 | true | CC1CCC(CC(C)C2CCCC(C(C)(C)C)C2)CC1 | N=c1ccc(CNc2ccncn2)c[nH]1 | 283.257 | 65.7884 | 1.93937 | 4 | 2 |
CN[C@H](c1cc(C)n(C)n1)[C@](O)(C(C)C)C(F)F | 2,086,180,124 | UPSIWLAWPJGRLD-ZYHUDNBSSA-N | 261.316 | 1.641 | 0 | 10 | CDAE | null | CN[C@H](c1cc(C)n(C)n1)[C@](O)(C(C)C)C(F)F | true | CCC(C1CC(C)C(C)C1)C(C)(C(C)C)C(C)C | c1cn[nH]c1 | 261.316 | 65.5375 | 1.64122 | 4 | 2 |
CN[C@H]1CCC2(CC2)C[C@H]1CN1CC[C@@H](O)[C@@H]1C | 2,260,455,686 | OXLASSOCAHXBDE-XDQVBPFNSA-N | 252.402 | 1.61 | 0 | 10 | CDAE | null | CN[C@H]1CCC2(CC2)C[C@H]1CN1CC[C@@H](O)[C@@H]1C | true | CCC1CCC2(CC2)CC1CC1CCC(C)C1C | C1CCN(CC2CCCC3(CC3)C2)C1 | 252.402 | 73.5145 | 1.6098 | 3 | 2 |
CO[C@H](C(=O)N[C@H](CO)CCC(C)C)C1CCC1 | 628,716,729 | JWMQXSTYHAGEPD-STQMWFEESA-N | 257.374 | 1.715 | 0 | 10 | CDAE | null | CO[C@H](C(=O)N[C@H](CO)CCC(C)C)C1CCC1 | true | CCC(CCC(C)C)CC(C)C(CC)C1CCC1 | C1CCC1 | 257.374 | 71.2265 | 1.7148 | 3 | 2 |
C[C@H](c1cn(C)cn1)N(C)C[C@@H]1CCCC[C@H]1N | 710,068,772 | DGSWBKLLUNYASN-FRRDWIJNSA-N | 250.39 | 1.93 | 0 | 10 | CDAE | null | C[C@H](c1cn(C)cn1)N(C)C[C@@H]1CCCC[C@H]1N | true | CC1CCC(C(C)C(C)CC2CCCCC2C)C1 | c1nc(CNCC2CCCCC2)c[nH]1 | 250.39 | 74.1864 | 1.9304 | 4 | 1 |
CN(Cc1nc(-c2ccsc2)no1)[C@@H]1CCCNC1 | 110,929,778 | CVJXEXQZNJQHPD-LLVKDONJSA-N | 278.381 | 1.982 | 0 | 10 | CDAE | null | CN(Cc1nc(-c2ccsc2)no1)[C@@H]1CCCNC1 | true | CC(CC1CCC(C2CCCC2)C1)C1CCCCC1 | c1cc(-c2noc(CNC3CCCNC3)n2)cs1 | 278.381 | 74.9697 | 1.9819 | 6 | 1 |
NC[C@@H]1C[C@H](C(=O)N[C@@H]2C[C@H]3C[C@H]2CC32CC2)CO1 | 2,339,484,499 | QVDVDTXGHFTJNP-IEECTRCBSA-N | 264.369 | 1.045 | 0 | 10 | CDAE | null | NC[C@@H]1C[C@H](C(=O)N[C@@H]2C[C@H]3C[C@H]2CC32CC2)CO1 | true | CCC1CCC(C(C)CC2CC3CC2CC32CC2)C1 | O=C(NC1CC2CC1CC21CC1)C1CCOC1 | 264.369 | 71.3301 | 1.0451 | 3 | 2 |
CC1(C)Cc2nc(Cl)[nH]c(=NC3COC3)c2C1 | 2,023,709,458 | MYTIECBAYAGZQM-UHFFFAOYSA-N | 253.733 | 1.487 | 0 | 10 | CDAE | null | CC1(C)Cc2nc(Cl)[nH]c(=NC3COC3)c2C1 | true | CC1CC(CC2CCC2)C2CC(C)(C)CC2C1 | c1nc2c(c(=NC3COC3)[nH]1)CCC2 | 253.733 | 64.9567 | 1.4874 | 3 | 1 |
CCC(C)(C)C(=O)NC[C@H]1C[C@H](NCCOC)C1 | 1,707,088,573 | OIFIEGFLCUIXFF-HAQNSBGRSA-N | 256.39 | 1.553 | 0 | 10 | CDAE | null | CCC(C)(C)C(=O)NC[C@H]1C[C@H](NCCOC)C1 | true | CCCCCC1CC(CCC(C)C(C)(C)CC)C1 | C1CCC1 | 256.39 | 73.4724 | 1.5534 | 3 | 2 |
CC[C@@H](N)[C@@](O)(c1cnccc1N(C)C)C(F)(F)F | 2,339,697,259 | KDHKZMRXSAHNCC-MNOVXSKESA-N | 277.29 | 1.635 | 0 | 10 | CDAE | null | CC[C@@H](N)[C@@](O)(c1cnccc1N(C)C)C(F)(F)F | true | CCC(C)C(C)(C1CCCCC1C(C)C)C(C)(C)C | c1ccncc1 | 277.29 | 66.7822 | 1.6348 | 4 | 2 |
C[C@H]1CCC[C@@]1(OCCN)c1cnc2cccnn12 | 2,277,242,871 | PHSCDFAYPSIPRP-FZMZJTMJSA-N | 260.341 | 1.72 | 0 | 10 | CDAE | null | C[C@H]1CCC[C@@]1(OCCN)c1cnc2cccnn12 | true | CCCCC1(C2CCC3CCCCC32)CCCC1C | c1cnn2c(C3CCCC3)cnc2c1 | 260.341 | 72.6864 | 1.7199 | 5 | 1 |
CC[C@@H]1CCOC[C@]1(OCCCN)c1cnccn1 | 2,276,107,920 | HMYBNGMHINDXPO-TZMCWYRMSA-N | 265.357 | 1.484 | 0 | 10 | CDAE | null | CC[C@@H]1CCOC[C@]1(OCCCN)c1cnccn1 | true | CCCCCC1(C2CCCCC2)CCCCC1CC | c1cnc(C2CCCOC2)cn1 | 265.357 | 72.5504 | 1.4838 | 5 | 1 |
CN(C[C@H]1C[C@@H](F)C1)[C@](C)(C(=O)O)c1nccn1C | 2,352,524,574 | NBTVONKPPQFBIP-CWSCBRNRSA-N | 269.32 | 1.4 | 0 | 10 | CDAE | null | CN(C[C@H]1C[C@@H](F)C1)[C@](C)(C(=O)O)c1nccn1C | true | CC1CC(CC(C)C(C)(C(C)C)C2CCCC2C)C1 | c1c[nH]c(CNCC2CCC2)n1 | 269.32 | 68.4458 | 1.3998 | 4 | 1 |
Cn1ccnc1CCNCc1nccc(C(F)F)n1 | 2,352,956,970 | IGUVFVWBERRHNC-UHFFFAOYSA-N | 267.283 | 1.48 | 0 | 10 | CDAE | null | Cn1ccnc1CCNCc1nccc(C(F)F)n1 | true | CC(C)C1CCCC(CCCCC2CCCC2C)C1 | c1cnc(CNCCc2ncc[nH]2)nc1 | 267.283 | 65.6077 | 1.48 | 5 | 1 |
Cn1cnc2c1CCN(CC(C)(C)[C@H](N)C1CC1)C2 | 2,122,847,145 | YXWRJEPCAMTILW-CQSZACIVSA-N | 262.401 | 1.542 | 0 | 10 | CDAE | null | Cn1cnc2c1CCN(CC(C)(C)[C@H](N)C1CC1)C2 | true | CC1CCC2CC(CC(C)(C)C(C)C3CC3)CCC12 | c1nc2c([nH]1)CCN(CCCC1CC1)C2 | 262.401 | 76.6694 | 1.5417 | 4 | 1 |
CC[C@](C)(CC(=O)O)NCc1cnc(Cl)n1C | 1,334,016,581 | OUIYHCZVANUKED-LLVKDONJSA-N | 259.737 | 1.807 | 0 | 10 | CDAE | null | CC[C@](C)(CC(=O)O)NCc1cnc(Cl)n1C | true | CCC(C)(CCC1CCC(C)C1C)CC(C)C | c1c[nH]cn1 | 259.737 | 66.0065 | 1.8065 | 4 | 2 |
COC(C)(C)C[C@@](C)(O)[C@H](N)CC12COCC(C1)C2 | 2,228,053,874 | IEAHGCMUGDSCRR-VYKPZMDHSA-N | 271.401 | 1.697 | 0 | 10 | CDAE | null | COC(C)(C)C[C@@](C)(O)[C@H](N)CC12COCC(C1)C2 | true | CCC(C)(C)CC(C)(C)C(C)CC12CCCC(C1)C2 | C1OCC2CC1C2 | 271.401 | 74.8972 | 1.6965 | 4 | 2 |
CCCN(C(=O)NCc1ncc(C(=O)O)cn1)C1CC1 | 687,018,897 | XQBKSALIABXVTD-UHFFFAOYSA-N | 278.312 | 1.259 | 0 | 10 | CDAE | null | CCCN(C(=O)NCc1ncc(C(=O)O)cn1)C1CC1 | true | CCCC(C(C)CCC1CCC(C(C)C)CC1)C1CC1 | O=C(NCc1ncccn1)NC1CC1 | 278.312 | 71.246 | 1.2588 | 4 | 2 |
COC[C@@H](OC(=O)[C@H](C)c1ccnn1C)C(F)(F)F | 817,721,309 | JRTQEDRLBMBPCF-VXNVDRBHSA-N | 280.246 | 1.644 | 0 | 10 | CDAE | null | COC[C@@H](OC(=O)[C@H](C)c1ccnn1C)C(F)(F)F | true | CCCC(CC(C)C(C)C1CCCC1C)C(C)(C)C | c1cn[nH]c1 | 280.246 | 59.434 | 1.6441 | 5 | 0 |
Cc1cc([C@H](N)[C@]2(O)CCOCC23CCC3)co1 | 2,033,263,807 | HCKFNOBIRMUBBL-GXTWGEPZSA-N | 251.326 | 1.91 | 0 | 10 | CDAE | null | Cc1cc([C@H](N)[C@]2(O)CCOCC23CCC3)co1 | true | CC1CCC(C(C)C2(C)CCCCC23CCC3)C1 | c1cc(CC2CCOCC23CCC3)co1 | 251.326 | 67.0432 | 1.90952 | 4 | 2 |
O=C(O)CCO[C@]1(CC[C@@H]2CCOC2)C[C@@H]2NCC[C@H]21 | 2,291,466,843 | QETMHGMTAVCDSY-GUIRCDHDSA-N | 283.368 | 1.415 | 0 | 10 | CDAE | null | O=C(O)CCO[C@]1(CC[C@@H]2CCOC2)C[C@@H]2NCC[C@H]21 | true | CC(C)CCCC1(CCC2CCCC2)CC2CCCC21 | C1CC2C(CCC3CCOC3)CC2N1 | 283.368 | 73.6105 | 1.415 | 4 | 2 |
CCCn1c(N2CC(F)(C(=O)O)C2)nc(C)c1C | 2,085,090,343 | LWOSUFGSKZNGIX-UHFFFAOYSA-N | 255.293 | 1.523 | 0 | 10 | CDAE | null | CCCn1c(N2CC(F)(C(=O)O)C2)nc(C)c1C | true | CCCC1C(C)C(C)CC1C1CC(C)(C(C)C)C1 | c1c[nH]c(N2CCC2)n1 | 255.293 | 65.6798 | 1.52284 | 4 | 1 |
CO[C@H](C(=O)c1cnn2c(C)cccc12)C1CNC1 | 2,115,742,607 | ZRKZHSOOMMDPHH-AWEZNQCLSA-N | 259.309 | 1.06 | 0 | 10 | CDAE | null | CO[C@H](C(=O)c1cnn2c(C)cccc12)C1CNC1 | true | CCC(C1CCC1)C(C)C1CCC2C(C)CCCC21 | O=C(CC1CNC1)c1cnn2ccccc12 | 259.309 | 71.4162 | 1.05982 | 5 | 1 |
CC1CC(N)(C(=O)N[C@@H]2COC[C@@H]2CC2CC2)C1 | 2,040,327,560 | XUPKAVUHHJRYBZ-PUHCBVPISA-N | 252.358 | 1.045 | 0 | 10 | CDAE | null | CC1CC(N)(C(=O)N[C@@H]2COC[C@@H]2CC2CC2)C1 | true | CC1CC(C)(C(C)CC2CCCC2CC2CC2)C1 | O=C(NC1COCC1CC1CC1)C1CCC1 | 252.358 | 68.8971 | 1.0451 | 3 | 2 |
COC(=O)[C@@H](CN)N[C@H](C)Cc1ccccc1C | 2,055,400,735 | CUUGDVICXLSHIN-DGCLKSJQSA-N | 250.342 | 1.016 | 0 | 10 | CDAE | null | COC(=O)[C@@H](CN)N[C@H](C)Cc1ccccc1C | true | CCC(C)C(CC)CC(C)CC1CCCCC1C | c1ccccc1 | 250.342 | 72.3391 | 1.01592 | 4 | 2 |
NN[C@@H](c1cn2c(n1)COCC2)[C@H]1C[C@H]2CC[C@H]1C2 | 706,325,632 | HIKHRLUKXHTQNP-AYGWYOGXSA-N | 262.357 | 1.354 | 0 | 10 | CDAE | null | NN[C@@H](c1cn2c(n1)COCC2)[C@H]1C[C@H]2CC[C@H]1C2 | true | CCC(C1CC2CCCCC2C1)C1CC2CCC1C2 | c1c(CC2CC3CCC2C3)nc2n1CCOC2 | 262.357 | 70.8851 | 1.3539 | 5 | 2 |
Cc1nc2c[nH]c(=NC[C@@H]3CC(F)(F)CN3)nc2s1 | 2,132,648,463 | KSLOKDOHNZAGHW-ZETCQYMHSA-N | 285.323 | 1.226 | 0 | 10 | CDAE | null | Cc1nc2c[nH]c(=NC[C@@H]3CC(F)(F)CN3)nc2s1 | true | CC1CC2CCC(CCC3CCC(C)(C)C3)CC2C1 | c1nc2c[nH]c(=NCC3CCCN3)nc2s1 | 285.323 | 68.2874 | 1.22572 | 5 | 2 |
Cc1nc(N2CCN[C@@H](C(F)(F)F)C2)cs1 | 1,987,189,523 | HBIHRVGUGJMNKR-SSDOTTSWSA-N | 251.277 | 1.792 | 0 | 10 | CDAE | null | Cc1nc(N2CCN[C@@H](C(F)(F)F)C2)cs1 | true | CC1CCC(C2CCCC(C(C)(C)C)C2)C1 | c1nc(N2CCNCC2)cs1 | 251.277 | 56.9097 | 1.79202 | 4 | 1 |
COCc1cc(CNc2ncnc3c2ncn3C)on1 | 1,963,972,241 | YZBKXDGUJIYPNF-UHFFFAOYSA-N | 274.284 | 1.11 | 0 | 10 | CDAE | null | COCc1cc(CNc2ncnc3c2ncn3C)on1 | true | CCCC1CCC(CCC2CCCC3C(C)CCC23)C1 | c1cc(CNc2ncnc3[nH]cnc23)on1 | 274.284 | 70.8467 | 1.1098 | 8 | 1 |
COc1ccc(CC(=O)N(C)[C@H](C(=O)O)C(C)C)cc1 | 2,174,973,717 | GGLQKNZIMSCIMD-AWEZNQCLSA-N | 279.336 | 1.805 | 0 | 10 | CDAE | null | COc1ccc(CC(=O)N(C)[C@H](C(=O)O)C(C)C)cc1 | true | CCC1CCC(CC(C)C(C)C(C(C)C)C(C)C)CC1 | c1ccccc1 | 279.336 | 75.7298 | 1.8053 | 3 | 1 |
CCN[C@H](CC(C)(C)OC)c1ncc(OC)nc1OC | 230,996,239 | QPYFUIUHTZAEIC-SNVBAGLBSA-N | 283.372 | 1.96 | 0 | 10 | CDAE | null | CCN[C@H](CC(C)(C)OC)c1ncc(OC)nc1OC | true | CCCC(CC(C)(C)CC)C1CCC(CC)CC1CC | c1cnccn1 | 283.372 | 77.2587 | 1.9595 | 6 | 1 |
CC(C)[C@H](CN(C)C)N[C@@H]1CC[C@H]2CN(C)C[C@@H]21 | 2,034,388,956 | HRZZLACQKADXBP-XQLPTFJDSA-N | 253.434 | 1.502 | 0 | 10 | CDAE | null | CC(C)[C@H](CN(C)C)N[C@@H]1CC[C@H]2CN(C)C[C@@H]21 | true | CC(C)CC(CC1CCC2CC(C)CC21)C(C)C | C1CC2CNCC2C1 | 253.434 | 77.8147 | 1.5024 | 3 | 1 |
Nc1c(F)cc(Cl)cc1C(=O)N[C@H]1CCCOC1 | 335,217,148 | GLIXEIGOXZFXOG-QMMMGPOBSA-N | 272.707 | 1.97 | 0 | 10 | CDAE | null | Nc1c(F)cc(Cl)cc1C(=O)N[C@H]1CCCOC1 | true | CC1CC(C)C(C)C(C(C)CC2CCCCC2)C1 | O=C(NC1CCCOC1)c1ccccc1 | 272.707 | 67.1296 | 1.9701 | 3 | 2 |
C[C@H]1C[C@@H](CN)CN1C[C@@H](C)C(=O)OC(C)(C)C | 2,044,417,732 | BVYDIWNJJDXGTK-WOPDTQHZSA-N | 256.39 | 1.633 | 0 | 10 | CDAE | null | C[C@H](CN1C[C@H](CN)C[C@@H]1C)C(=O)OC(C)(C)C | false | CCC1CC(C)C(CC(C)C(C)CC(C)(C)C)C1 | C1CCNC1 | 256.39 | 73.2054 | 1.6333 | 4 | 1 |
COC(C)(C)[C@H]1CCCN1c1cc(CN)cnn1 | 2,082,904,670 | ANLPSZQHELNGRF-LLVKDONJSA-N | 250.346 | 1.329 | 0 | 10 | CDAE | null | COC(C)(C)[C@H]1CCCN1c1cc(CN)cnn1 | true | CCC1CCCC(C2CCCC2C(C)(C)CC)C1 | c1cnnc(N2CCCC2)c1 | 250.346 | 71.3794 | 1.3291 | 5 | 1 |
Cc1c(N)cccc1S(=O)(=O)N(C)[C@@H](C)CN(C)C | 2,351,766,180 | VLMIGXONRYOJLN-JTQLQIEISA-N | 285.413 | 1.148 | 0 | 10 | CDAE | null | Cc1c(N)cccc1S(=O)(=O)N(C)[C@@H](C)CN(C)C | true | CC(C)CC(C)C(C)C(C)(C)C1CCCC(C)C1C | c1ccccc1 | 285.413 | 78.5562 | 1.14782 | 4 | 1 |
CN(C[C@@H](F)C1CCCC1)C(=O)[C@H]1C[C@@H]2NCC[C@@H]21 | 2,334,562,626 | COFBDIBIDJYGPR-RQJABVFESA-N | 268.376 | 1.971 | 0 | 10 | CDAE | null | CN(C[C@@H](F)C1CCCC1)C(=O)[C@H]1C[C@@H]2NCC[C@@H]21 | true | CC(CC(C)C(C)C1CC2CCCC21)C1CCCC1 | O=C(NCCC1CCCC1)C1CC2NCCC21 | 268.376 | 72.4957 | 1.9711 | 2 | 1 |
COC(=O)CC1(CS[C@@]2(C(=O)O)COC[C@H]2C)CC1 | 2,351,916,689 | UHMWWQCQLODGQJ-RNCFNFMXSA-N | 288.365 | 1.553 | 0 | 10 | CDAE | null | COC(=O)CC1(CS[C@@]2(C(=O)O)COC[C@H]2C)CC1 | true | CCC(C)CC1(CCC2(C(C)C)CCCC2C)CC1 | C1CC(SCC2CC2)CO1 | 288.365 | 71.1078 | 1.5526 | 5 | 1 |
Cc1ncnc(CN(C)C(=O)[C@]2(CN)C[C@H]2C)c1C | 2,141,573,393 | YZODEGLYBPEWGY-OTYXRUKQSA-N | 262.357 | 1.037 | 0 | 10 | CDAE | null | Cc1ncnc(CN(C)C(=O)[C@]2(CN)C[C@H]2C)c1C | true | CCC1(C(C)C(C)CC2CCCC(C)C2C)CC1C | O=C(NCc1ccncn1)C1CC1 | 262.357 | 73.2484 | 1.03674 | 4 | 1 |
CCN=c1nc(O[C@@H](C)C2CC2)c2c([nH]1)CCOC2 | 2,102,100,546 | NGIFGXVRDFZQBM-VIFPVBQESA-N | 263.341 | 1.58 | 0 | 10 | CDAE | null | CCN=c1nc(O[C@@H](C)C2CC2)c2c([nH]1)CCOC2 | true | CCCC1CC2CCCCC2C(CC(C)C2CC2)C1 | N=c1nc(OCC2CC2)c2c([nH]1)CCOC2 | 263.341 | 70.8657 | 1.5803 | 4 | 1 |
N[C@H]1CCCCN(C(=O)C2C[C@H]3COC[C@H](C2)C3)C1 | 2,141,873,781 | NVLBBOZCLCFBGM-OBJOEFQTSA-N | 266.385 | 1.389 | 0 | 10 | CDAE | null | N[C@H]1CCCCN(C(=O)C2C[C@H]3COC[C@H](C2)C3)C1 | true | CC1CCCCC(C(C)C2CC3CCCC(C3)C2)C1 | O=C(C1CC2COCC(C2)C1)N1CCCCCC1 | 266.385 | 73.5464 | 1.3889 | 3 | 1 |
COC[C@@H]1C[C@@H](CN)N(C(=O)[C@@]2(C)CCCC2(F)F)C1 | 2,289,500,057 | FWHYYFVVUBMRKL-NTZNESFSSA-N | 290.354 | 1.634 | 0 | 10 | CDAE | null | COC[C@@H]1C[C@@H](CN)N(C(=O)[C@@]2(C)CCCC2(F)F)C1 | true | CCCC1CC(CC)C(C(C)C2(C)CCCC2(C)C)C1 | O=C(C1CCCC1)N1CCCC1 | 290.354 | 71.4434 | 1.6341 | 3 | 1 |
CCc1ncncc1-c1nnnn1[C@H](CC)CC(=O)O | 2,178,806,428 | OYXLQHPJRHHFIX-MRVPVSSYSA-N | 276.3 | 1.118 | 0 | 10 | CDAE | null | CCc1ncncc1-c1nnnn1[C@H](CC)CC(=O)O | true | CCC1CCCCC1C1CCCC1C(CC)CC(C)C | c1ncc(-c2nnn[nH]2)cn1 | 276.3 | 69.8018 | 1.1183 | 7 | 1 |
CC(C)(C)n1ccnc1N1CC[C@@]2(C[C@@H](O)CO2)C1 | 2,226,824,694 | VIRWYZGBZVWNPF-BXUZGUMPSA-N | 265.357 | 1.368 | 0 | 10 | CDAE | null | CC(C)(C)n1ccnc1N1CC[C@@]2(C[C@@H](O)CO2)C1 | true | CC1CCC2(CCC(C3CCCC3C(C)(C)C)C2)C1 | c1c[nH]c(N2CCC3(CCCO3)C2)n1 | 265.357 | 73.3598 | 1.3682 | 5 | 1 |
CCN[C@@H](COC1(C2CCCC2)COC1)[C@@H](C)OC | 2,272,863,509 | SXNNWIDSVPAAOF-OCCSQVGLSA-N | 271.401 | 1.975 | 0 | 10 | CDAE | null | CCN[C@@H](COC1(C2CCCC2)COC1)[C@@H](C)OC | true | CCCC(CCC1(C2CCCC2)CCC1)C(C)CC | C1CCC(C2COC2)C1 | 271.401 | 75.3957 | 1.9752 | 4 | 1 |
Cn1cc(C(=O)NCC2CC(c3ccccc3)C2)nn1 | 290,211,960 | VYZFLSQDWMZTFE-UHFFFAOYSA-N | 270.336 | 1.739 | 0 | 10 | CDAE | null | Cn1cc(C(=O)NCC2CC(c3ccccc3)C2)nn1 | true | CC1CCC(C(C)CCC2CC(C3CCCCC3)C2)C1 | O=C(NCC1CC(c2ccccc2)C1)c1c[nH]nn1 | 270.336 | 75.2432 | 1.7387 | 4 | 1 |
COc1nccc(COC(=O)CCc2ccccn2)n1 | 837,475,162 | HDKPQXQJHWXMDM-UHFFFAOYSA-N | 273.292 | 1.556 | 0 | 10 | CDAE | null | COc1nccc(COC(=O)CCc2ccccn2)n1 | true | CCC1CCCC(CCC(C)CCC2CCCCC2)C1 | O=C(CCc1ccccn1)OCc1ccncn1 | 273.292 | 70.938 | 1.5562 | 6 | 0 |
O=S1(=O)CCC[C@]12CCN(C[C@H]1CC[C@H]3C[C@H]1CO3)C2 | 2,196,007,250 | PDTYJEHERWZTNN-CBBWQLFWSA-N | 299.436 | 1.455 | 0 | 10 | CDAE | null | O=S1(=O)CCC[C@]12CCN(C[C@H]1CC[C@H]3C[C@H]1CO3)C2 | true | CC1(C)CCCC12CCC(CC1CCC3CCC1C3)C2 | O=S1(=O)CCCC12CCN(CC1CCC3CC1CO3)C2 | 299.436 | 77.3798 | 1.4546 | 4 | 0 |
CCCS(=O)(=O)C[C@H](C)N1CC[C@H]2CC[C@]21C(=O)O | 2,136,397,094 | HXDHRVNAMOLDGH-DMDPSCGWSA-N | 289.397 | 1.139 | 0 | 10 | CDAE | null | CCCS(=O)(=O)C[C@H](C)N1CC[C@H]2CC[C@]21C(=O)O | true | CCCC(C)(C)CC(C)C1CCC2CCC21C(C)C | C1CC2CCC2N1 | 289.397 | 72.8206 | 1.1388 | 4 | 1 |
O=C(N[C@H]1C[C@]12C[C@H]2C(=O)O)C1C2(CCC2)C12CCC2 | 2,283,285,580 | LNVMFHPBDDAZGU-BHDSKKPTSA-N | 275.348 | 1.936 | 0 | 10 | CDAE | null | O=C(N[C@H]1C[C@]12C[C@H]2C(=O)O)C1C2(CCC2)C12CCC2 | true | CC(C)C1CC12CC2CC(C)C1C2(CCC2)C12CCC2 | O=C(NC1CC12CC2)C1C2(CCC2)C12CCC2 | 275.348 | 70.7815 | 1.9362 | 2 | 2 |
CO[C@@H]1C[C@@H]2C[C@H](NCCO[C@@H]3CC3(F)F)C[C@H]21 | 2,070,214,145 | PSVRKJCSVOAOKN-PREPNJAASA-N | 261.312 | 1.814 | 0 | 10 | CDAE | null | CO[C@@H]1C[C@@H]2C[C@H](NCCO[C@@H]3CC3(F)F)C[C@H]21 | true | CCC1CC2CC(CCCCC3CC3(C)C)CC12 | C(COC1CC1)NC1CC2CCC2C1 | 261.312 | 62.7227 | 1.8137 | 3 | 1 |
C1C[C@@H]2CNC[C@](CNC[C@@H]3C[C@H]4C[C@@H]4CO3)(C1)C2 | 2,332,628,021 | ZEIOWUBVJZVVMI-OTJKEOIZSA-N | 264.413 | 1.781 | 0 | 10 | CDAE | null | C1C[C@@H]2CNC[C@](CNC[C@@H]3C[C@H]4C[C@@H]4CO3)(C1)C2 | true | C(CC1CCC2CC2C1)CC12CCCC(CCC1)C2 | C1CC2CNCC(CNCC3CC4CC4CO3)(C1)C2 | 264.413 | 76.0844 | 1.7808 | 3 | 2 |
CCCOC[C@@H]1CCN(C[C@@]2(C)C[C@H](OC)CN2)C1 | 2,102,836,183 | LZAZTSJFSSKCRU-QLFBSQMISA-N | 270.417 | 1.502 | 0 | 10 | CDAE | null | CCCOC[C@@H]1CCN(C[C@@]2(C)C[C@H](OC)CN2)C1 | true | CCCCCC1CCC(CC2(C)CCC(CC)C2)C1 | C1CNC(CN2CCCC2)C1 | 270.417 | 77.4787 | 1.5019 | 4 | 1 |
Cc1ccc(NC(=O)COC2CC3(C2)C[C@H]3N)cc1 | 2,093,121,394 | VUVPQIBNWXAPNI-JVWICGRDSA-N | 260.337 | 1.83 | 0 | 10 | CDAE | null | Cc1ccc(NC(=O)COC2CC3(C2)C[C@H]3N)cc1 | true | CC1CCC(CC(C)CCC2CC3(C2)CC3C)CC1 | O=C(COC1CC2(CC2)C1)Nc1ccccc1 | 260.337 | 73.8081 | 1.82992 | 3 | 2 |
C[C@@H](CC(C)(C)C)N(C)S(=O)(=O)[C@@H]1CC[C@H]1N | 2,300,767,211 | BLUQWDUBXNVNLF-HBNTYKKESA-N | 262.419 | 1.562 | 0 | 10 | CDAE | null | C[C@@H](CC(C)(C)C)N(C)S(=O)(=O)[C@@H]1CC[C@H]1N | true | CC(CC(C)(C)C)C(C)C(C)(C)C1CCC1C | C1CCC1 | 262.419 | 71.2142 | 1.5624 | 3 | 1 |
Cc1csc(C(=O)N2C[C@H]3CC[C@]3(CO)C2)c1 | 2,021,541,657 | ILCGFCRXOYIAEU-ZWNOBZJWSA-N | 251.351 | 1.901 | 0 | 10 | CDAE | null | Cc1csc(C(=O)N2C[C@H]3CC[C@]3(CO)C2)c1 | true | CCC12CCC1CC(C(C)C1CCC(C)C1)C2 | O=C(c1cccs1)N1CC2CCC2C1 | 251.351 | 67.2023 | 1.90102 | 3 | 1 |
CC1(C)C[C@H](CN)CN(C(=O)[C@@H]2C[C@@]23CC3(F)F)C1 | 2,115,958,229 | BBTHGFCYRUGBAG-GBIKHYSHSA-N | 272.339 | 1.865 | 0 | 10 | CDAE | null | CC1(C)C[C@H](CN)CN(C(=O)[C@@H]2C[C@@]23CC3(F)F)C1 | true | CCC1CC(C(C)C2CC23CC3(C)C)CC(C)(C)C1 | O=C(C1CC12CC2)N1CCCCC1 | 272.339 | 67.6264 | 1.8651 | 2 | 1 |
CO[C@]12CCC[C@]1(CNCC[C@H]1COCCO1)CCO2 | 2,152,020,506 | CTLZCXXMHFGMBT-ZNMIVQPWSA-N | 285.384 | 1.315 | 0 | 10 | CDAE | null | CO[C@]12CCC[C@]1(CNCC[C@H]1COCCO1)CCO2 | true | CCC12CCCC1(CCCCC1CCCCC1)CCC2 | C1CC2OCCC2(CNCCC2COCCO2)C1 | 285.384 | 74.6387 | 1.3148 | 5 | 1 |
C[C@H](CN1CCS[C@H]2COCC[C@@H]21)N1CCCC1 | 2,068,441,143 | UBJROONSTIHSGD-RDBSUJKOSA-N | 270.442 | 1.677 | 0 | 10 | CDAE | null | C[C@H](CN1CCS[C@H]2COCC[C@@H]21)N1CCCC1 | true | CC(CC1CCCC2CCCCC21)C1CCCC1 | C1CCN(CCN2CCSC3COCCC32)C1 | 270.442 | 77.312 | 1.677 | 4 | 0 |
CC(C)N1CC[C@H](NC(=O)C2(C(=O)O)CCCC2)C1 | 1,962,929,729 | BSACCVCIPZJKPI-NSHDSACASA-N | 268.357 | 1.23 | 0 | 10 | CDAE | null | CC(C)N1CC[C@H](NC(=O)C2(C(=O)O)CCCC2)C1 | true | CC(C)C1CCC(CC(C)C2(C(C)C)CCCC2)C1 | O=C(NC1CCNC1)C1CCCC1 | 268.357 | 71.7935 | 1.2303 | 3 | 2 |
CSC(C)(C)CN(C)C(=O)[C@H]1OCC[C@@H]1C(=O)O | 713,963,537 | FJXOJXHMXFKZET-IUCAKERBSA-N | 275.37 | 1.076 | 0 | 10 | CDAE | null | CSC(C)(C)CN(C)C(=O)[C@H]1OCC[C@@H]1C(=O)O | true | CCC(C)(C)CC(C)C(C)C1CCCC1C(C)C | C1CCOC1 | 275.37 | 70.7138 | 1.0761 | 4 | 1 |
Cc1nn(C)c(N[C@@H]([C@@H]2CCOC2)C(F)(F)F)c1N | 2,087,349,905 | RJLLHDFUDBLBJM-APPZFPTMSA-N | 278.278 | 1.69 | 0 | 10 | CDAE | null | Cc1nn(C)c(N[C@@H]([C@@H]2CCOC2)C(F)(F)F)c1N | true | CC1CC(C)C(CC(C2CCCC2)C(C)(C)C)C1C | c1cc(NCC2CCOC2)[nH]n1 | 278.278 | 64.7491 | 1.69002 | 5 | 2 |
COC[C@@](C)(CO)N(C)CC1(C(=O)OC)CCCC1 | 2,230,904,072 | MAWKVWZRPSDHHS-CYBMUJFWSA-N | 273.373 | 1.049 | 0 | 10 | CDAE | null | COC[C@@](C)(CO)N(C)CC1(C(=O)OC)CCCC1 | true | CCCC(C)(CC)C(C)CC1(C(C)CC)CCCC1 | C1CCCC1 | 273.373 | 72.9138 | 1.049 | 5 | 1 |
Cc1cc(C)n(C2CN(C[C@@H]3C[C@@H]4CNC[C@H]43)C2)n1 | 2,117,731,498 | KMVODQQTEBDEJX-VNHYZAJKSA-N | 260.385 | 1.212 | 0 | 10 | CDAE | null | Cc1cc(C)n(C2CN(C[C@@H]3C[C@@H]4CNC[C@H]43)C2)n1 | true | CC1CC(C)C(C2CC(CC3CC4CCCC43)C2)C1 | c1cnn(C2CN(CC3CC4CNCC43)C2)c1 | 260.385 | 75.1347 | 1.21214 | 4 | 1 |
CCC(C)(C)c1ccc(C(=O)NCCn2ncnn2)cc1 | 338,117,091 | CRRUBUWRXDGWCU-UHFFFAOYSA-N | 287.367 | 1.791 | 0 | 10 | CDAE | null | CCC(C)(C)c1ccc(C(=O)NCCn2ncnn2)cc1 | true | CCC(C)(C)C1CCC(C(C)CCCC2CCCC2)CC1 | O=C(NCCn1ncnn1)c1ccccc1 | 287.367 | 79.9092 | 1.7907 | 5 | 1 |
CN[C@H](c1ccc2c(c1)C(C)(C)CO2)[C@H](CN)OC | 2,352,313,753 | YSSYELPQLPFYLN-UONOGXRCSA-N | 264.369 | 1.591 | 0 | 10 | CDAE | null | CN[C@H](c1ccc2c(c1)C(C)(C)CO2)[C@H](CN)OC | true | CCC(CC)C(CC)C1CCC2CCC(C)(C)C2C1 | c1ccc2c(c1)CCO2 | 264.369 | 76.6151 | 1.5908 | 4 | 2 |
CCN[C@@H]1CC[C@H](C)N(CC2(OC)CCOCC2)C1 | 2,265,574,545 | LTZHLQDPYCXTAZ-UONOGXRCSA-N | 270.417 | 1.644 | 0 | 10 | CDAE | null | CCN[C@@H]1CC[C@H](C)N(CC2(OC)CCOCC2)C1 | true | CCCC1CCC(C)C(CC2(CC)CCCCC2)C1 | C1CCN(CC2CCOCC2)CC1 | 270.417 | 77.5267 | 1.6444 | 4 | 1 |
C[C@H]1CN(C(=O)NCC[C@H]2CCC(C)(C)CO2)CCN1 | 1,775,127,244 | ZLLXXVHDSHOKHA-QWHCGFSZSA-N | 283.416 | 1.585 | 0 | 10 | CDAE | null | C[C@H]1CN(C(=O)NCC[C@H]2CCC(C)(C)CO2)CCN1 | true | CC1CCCC(C(C)CCCC2CCC(C)(C)CC2)C1 | O=C(NCCC1CCCCO1)N1CCNCC1 | 283.416 | 79.8084 | 1.585 | 3 | 2 |
Cc1sc(C=O)cc1N(C)CCCS(C)(=O)=O | 2,214,033,714 | YSCLAIMBKXVSQF-UHFFFAOYSA-N | 275.395 | 1.74 | 0 | 10 | CDAE | null | Cc1sc(C=O)cc1N(C)CCCS(C)(=O)=O | true | CCC1CC(C)C(C(C)CCCC(C)(C)C)C1 | c1ccsc1 | 275.395 | 72.0413 | 1.73992 | 5 | 0 |
CN[C@H](c1ncccc1C)[C@]1(O)C[C@@H](OC)C12CCC2 | 2,161,632,967 | HHMMPACZBYEXGX-XNRPHZJLSA-N | 276.38 | 1.971 | 0 | 10 | CDAE | null | CN[C@H](c1ncccc1C)[C@]1(O)C[C@@H](OC)C12CCC2 | true | CCC(C1CCCCC1C)C1(C)CC(CC)C12CCC2 | c1ccc(CC2CCC23CCC3)nc1 | 276.38 | 77.4225 | 1.97062 | 4 | 2 |
CNc1cccnc1C(=O)N1C[C@@H](O)CC2(CCC2)C1 | 1,925,635,175 | QBSUNTUTQNGXEG-NSHDSACASA-N | 275.352 | 1.5 | 0 | 10 | CDAE | null | CNc1cccnc1C(=O)N1C[C@@H](O)CC2(CCC2)C1 | true | CCC1CCCCC1C(C)C1CC(C)CC2(CCC2)C1 | O=C(c1ccccn1)N1CCCC2(CCC2)C1 | 275.352 | 76.595 | 1.5004 | 4 | 2 |
CCOC(=O)C12COC(CN(OC)C3CCC3)(C1)C2 | 2,108,478,659 | YYKKKEWJFMNFDA-UHFFFAOYSA-N | 269.341 | 1.515 | 0 | 10 | CDAE | null | CCOC(=O)C12COC(CN(OC)C3CCC3)(C1)C2 | true | CCCC(C)C12CCC(CC(CC)C3CCC3)(C1)C2 | C1CC(NCC23CC(CO2)C3)C1 | 269.341 | 68.337 | 1.5146 | 5 | 0 |
C[C@H](Cc1nc(CCCCC(N)=O)no1)[C@H]1CCCO1 | 632,196,397 | XRZWAGCSSLSDBR-GHMZBOCLSA-N | 281.356 | 1.625 | 0 | 10 | CDAE | null | C[C@H](Cc1nc(CCCCC(N)=O)no1)[C@H]1CCCO1 | true | CC(C)CCCCC1CCC(CC(C)C2CCCC2)C1 | c1noc(CCC2CCCO2)n1 | 281.356 | 72.8894 | 1.6253 | 5 | 1 |
C[C@](C(=O)O)([C@H]1CCCCN1)N1CC2CCC1CC2 | 2,346,213,088 | CPYOYVYZYYKRLI-UJFKTDLFSA-N | 266.385 | 1.846 | 0 | 10 | CDAE | null | C[C@](C(=O)O)([C@H]1CCCCN1)N1CC2CCC1CC2 | true | CC(C)C(C)(C1CCCCC1)C1CC2CCC1CC2 | C1CCC(CN2CC3CCC2CC3)NC1 | 266.385 | 74.1345 | 1.8462 | 3 | 2 |
OCCOCCOCCN1CCC[C@@H](CCF)C1 | 2,064,393,835 | STSFWVQDZSEYIQ-ZDUSSCGKSA-N | 263.353 | 1.084 | 0 | 10 | CDAE | null | OCCOCCOCCN1CCC[C@@H](CCF)C1 | true | CCCCCCCCCC1CCCC(CCC)C1 | C1CCNCC1 | 263.353 | 68.4798 | 1.0835 | 4 | 1 |
N[C@@]12CCC[C@H]1CN(c1ccc(Cl)c(C(=O)O)n1)C2 | 1,893,412,980 | MRVSMDKYIALDTN-ISVAXAHUSA-N | 281.743 | 1.751 | 0 | 10 | CDAE | null | N[C@@]12CCC[C@H]1CN(c1ccc(Cl)c(C(=O)O)n1)C2 | true | CC(C)C1CC(C2CC3CCCC3(C)C2)CCC1C | c1ccc(N2CC3CCCC3C2)nc1 | 281.743 | 72.6787 | 1.7508 | 4 | 2 |
CC(C)(C)[C@@H]1CN(C[C@@](C)(N)C(C)(C)O)CCO1 | 2,058,097,072 | PHLKVDSBRQHIIT-SMDDNHRTSA-N | 258.406 | 1.222 | 0 | 10 | CDAE | null | CC(C)(C)[C@@H]1CN(C[C@@](C)(N)C(C)(C)O)CCO1 | true | CC(C)(C)C1CCCC(CC(C)(C)C(C)(C)C)C1 | C1COCCN1 | 258.406 | 74.5252 | 1.2216 | 4 | 2 |
CCOc1nccc([C@]2(N)[C@H](C)[C@H]3OCC[C@@H]32)c1F | 2,089,800,329 | PLPMKUNPRJFZHM-BUHSHPNESA-N | 266.316 | 1.828 | 0 | 10 | CDAE | null | CCOc1nccc([C@]2(N)[C@H](C)[C@H]3OCC[C@@H]32)c1F | true | CCCC1CCCC(C2(C)C(C)C3CCCC32)C1C | c1cc(C2CC3OCCC32)ccn1 | 266.316 | 68.2404 | 1.8282 | 4 | 1 |
CCn1nncc1[C@@H](O)[C@@H](N)c1nccc(Cl)c1F | 2,100,274,758 | VJSBKYOFZRMJSO-GXSJLCMTSA-N | 285.71 | 1.219 | 0 | 10 | CDAE | null | CCn1nncc1[C@@H](O)[C@@H](N)c1nccc(Cl)c1F | true | CCC1CCCC1C(C)C(C)C1CCCC(C)C1C | c1ccc(CCc2cnn[nH]2)nc1 | 285.71 | 66.7892 | 1.2189 | 6 | 2 |
COC[C@H](CN1C[C@@H](C(=O)OC)Oc2ccccc21)OC | 595,291,115 | NEUSHUNNYACFJO-FZMZJTMJSA-N | 295.335 | 1.088 | 0 | 10 | CDAE | null | COC[C@H](CN1C[C@@H](C(=O)OC)Oc2ccccc21)OC | true | CCCC(CC)CC1CC(C(C)CC)CC2CCCCC21 | c1ccc2c(c1)NCCO2 | 295.335 | 77.76 | 1.0884 | 6 | 0 |
COc1cc(C)c(CNC(=O)C(C)(C)N)c(C)c1C | 258,901,165 | WILJUYGIPBNCIQ-UHFFFAOYSA-N | 264.369 | 1.974 | 0 | 10 | CDAE | null | COc1cc(C)c(CNC(=O)C(C)(C)N)c(C)c1C | true | CCC1CC(C)C(CCC(C)C(C)(C)C)C(C)C1C | c1ccccc1 | 264.369 | 77.3181 | 1.97396 | 3 | 2 |
NCCCCC(=O)N1CCN(CCc2ccccc2)CC1 | 645,244,999 | BBXQWXNZHFDCLR-UHFFFAOYSA-N | 289.423 | 1.502 | 0 | 10 | CDAE | null | NCCCCC(=O)N1CCN(CCc2ccccc2)CC1 | true | CCCCCC(C)C1CCC(CCC2CCCCC2)CC1 | c1ccc(CCN2CCNCC2)cc1 | 289.423 | 86.0714 | 1.5023 | 3 | 1 |
CC[C@H](C)C[C@H](CN(C)C[C@]1(OC)CCOC1)NC | 2,142,654,324 | QTUFOPTVSSKYPQ-RRFJBIMHSA-N | 272.433 | 1.748 | 0 | 10 | CDAE | null | CC[C@H](C)C[C@H](CN(C)C[C@]1(OC)CCOC1)NC | true | CCC(C)CC(CC)CC(C)CC1(CC)CCCC1 | C1CCOC1 | 272.433 | 79.5927 | 1.7479 | 4 | 1 |
COCC1(CC(=O)N2CCC[C@@H](C(C)=O)C2)CC1 | 707,781,759 | APHJFRMASHCDNK-GFCCVEGCSA-N | 253.342 | 1.631 | 0 | 10 | CDAE | null | COCC1(CC(=O)N2CCC[C@@H](C(C)=O)C2)CC1 | true | CCCC1(CC(C)C2CCCC(C(C)C)C2)CC1 | O=C(CC1CC1)N1CCCCC1 | 253.342 | 68.145 | 1.6307 | 3 | 0 |
C[C@@H](CNCC(F)(F)F)SCCS(C)(=O)=O | 82,514,748 | PIJBONFXQAKNTC-ZETCQYMHSA-N | 279.349 | 1.305 | 0 | 10 | CDAE | null | C[C@@H](CNCC(F)(F)F)SCCS(C)(=O)=O | true | CC(CCCC(C)(C)C)CCCC(C)(C)C | 279.349 | 60.5555 | 1.3046 | 4 | 1 | |
Cn1cc([S@@](=O)[C@H]2[C@H]3CCCC[C@H]32)c(C(=O)O)n1 | 2,062,999,511 | GDSCVKHNDBUNRD-QLNOMHHBSA-N | 268.338 | 1.415 | 0 | 10 | CDAE | null | Cn1cc([S@@](=O)[C@@H]2[C@@H]3CCCC[C@@H]32)c(C(=O)O)n1 | false | CC1CC(C(C)C)C(C(C)C2C3CCCCC32)C1 | O=S(c1cn[nH]c1)C1C2CCCCC21 | 268.338 | 65.8117 | 1.4145 | 4 | 1 |
O=C1[C@@H]2C=C[C@@H](C2)N1[C@@]1(C(=O)O)CC2C[C@@H]3C1[C@@H]3C2 | 2,350,396,165 | OCNULTHESUDAGS-RASYLBDQSA-N | 259.305 | 1.273 | 0 | 10 | CDAE | null | O=C1[C@@H]2C=C[C@@H](C2)N1[C@@]1(C(=O)O)CC2C[C@@H]3C1[C@@H]3C2 | true | CC1C2CCC(C2)C1C1(C(C)C)CC2CC3C(C2)C31 | O=C1C2C=CC(C2)N1C1CC2CC3C(C2)C31 | 259.305 | 66.0588 | 1.2726 | 2 | 1 |
CCc1cc(C(=O)N2CC[C@H]2C(C)(C)O)cc(N)n1 | 2,134,634,973 | QSBLXCWCLLNMJD-NSHDSACASA-N | 263.341 | 1.212 | 0 | 10 | CDAE | null | CCc1cc(C(=O)N2CC[C@H]2C(C)(C)O)cc(N)n1 | true | CCC1CC(C)CC(C(C)C2CCC2C(C)(C)C)C1 | O=C(c1ccncc1)N1CCC1 | 263.341 | 73.7667 | 1.2116 | 4 | 2 |
CCN1CCC[C@](O)([C@H](N)CC[C@H]2CC[C@H]2OC)C1 | 2,130,552,839 | UPHGJABXSHAMPX-KBUPBQIOSA-N | 270.417 | 1.366 | 0 | 10 | CDAE | null | CCN1CCC[C@](O)([C@H](N)CC[C@H]2CC[C@H]2OC)C1 | true | CCC1CCCC(C)(C(C)CCC2CCC2CC)C1 | C1CC(CCCC2CCCNC2)C1 | 270.417 | 77.0282 | 1.3657 | 4 | 2 |
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