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)[C@@H]1CCCCN1C(=O)[C@@H]1[C@H]2CCCC[C@H]21 | 245,464,499 | PLQIKQIHWOZBRP-WHOHXGKFSA-N | 250.342 | 1.289 | 0 | 10 | CDAE | null | NC(=O)[C@@H]1CCCCN1C(=O)[C@H]1[C@@H]2CCCC[C@@H]21 | false | CC(C)C1CCCCC1C(C)C1C2CCCCC21 | O=C(C1C2CCCCC21)N1CCCCC1 | 250.342 | 67.4844 | 1.289 | 2 | 1 |
COc1ccc(C(=O)[C@H]2CC[C@@H]3CNC[C@H]3O2)s1 | 2,313,366,774 | WKZDNWAQENEREI-OPRDCNLKSA-N | 267.35 | 1.706 | 0 | 10 | CDAE | null | COc1ccc(C(=O)[C@H]2CC[C@@H]3CNC[C@H]3O2)s1 | true | CCC1CCC(C(C)C2CCC3CCCC3C2)C1 | O=C(c1cccs1)C1CCC2CNCC2O1 | 267.35 | 69.4562 | 1.7064 | 5 | 1 |
COC(=O)c1cncnc1NC[C@H](O)c1ccccc1 | 312,164,892 | OVESGZWFOCPBAC-LBPRGKRZSA-N | 273.292 | 1.409 | 0 | 10 | CDAE | null | COC(=O)c1cncnc1NC[C@H](O)c1ccccc1 | true | CCC(C)C1CCCCC1CCC(C)C1CCCCC1 | c1ccc(CCNc2ccncn2)cc1 | 273.292 | 73.263 | 1.4087 | 6 | 2 |
COC1CCC(NC(=O)N[C@H](C)Cn2ccnc2)CC1 | 1,367,687,842 | DOSFMPLOLCMXOI-PNESKVBLSA-N | 280.372 | 1.528 | 0 | 10 | CDAE | null | COC1CCC(NC(=O)N[C@H](C)Cn2ccnc2)CC1 | true | CCC1CCC(CC(C)CC(C)CC2CCCC2)CC1 | O=C(NCCn1ccnc1)NC1CCCCC1 | 280.372 | 76.4094 | 1.5284 | 4 | 2 |
C1COC[C@]2(C1)C[C@@H]2C[C@@H]1CN[C@]2(CCOC2)C1 | 2,077,709,755 | IHNMPFAKSDLOKD-ZQDZILKHSA-N | 251.37 | 1.962 | 0 | 10 | CDAE | null | C1COC[C@]2(C1)C[C@@H]2C[C@@H]1CN[C@]2(CCOC2)C1 | true | C1CCC2(CC1)CC2CC1CCC2(CCCC2)C1 | C1COCC2(C1)CC2CC1CNC2(CCOC2)C1 | 251.37 | 69.4867 | 1.9618 | 3 | 1 |
CCNCc1cc(Cl)cnc1N1C[C@H]2C[C@H]1CN2C | 2,131,057,392 | CULMLPNBZPQQNF-OLZOCXBDSA-N | 280.803 | 1.737 | 0 | 10 | CDAE | null | CCNCc1cc(Cl)cnc1N1C[C@H]2C[C@H]1CN2C | true | CCCCC1CC(C)CCC1C1CC2CC1CC2C | c1ccc(N2CC3CC2CN3)nc1 | 280.803 | 78.7967 | 1.7372 | 4 | 1 |
Cc1cnc(N(C)[C@@H](C)C(F)(F)F)c(C(=N)N)n1 | 2,061,468,405 | IOZCIIXRGAOCNN-LURJTMIESA-N | 261.251 | 1.456 | 0 | 10 | CDAE | null | Cc1cnc(N(C)[C@@H](C)C(F)(F)F)c(C(=N)N)n1 | true | CC1CCC(C(C)C(C)C(C)(C)C)C(C(C)C)C1 | c1cnccn1 | 261.251 | 61.7051 | 1.45609 | 4 | 2 |
C[C@H](Oc1ccccc1)C(=O)Nc1c(CN)cnn1C | 1,973,324,370 | ZHALNALIKBJJEQ-JTQLQIEISA-N | 274.324 | 1.285 | 0 | 10 | CDAE | null | C[C@H](Oc1ccccc1)C(=O)Nc1c(CN)cnn1C | true | CCC1CCC(C)C1CC(C)C(C)CC1CCCCC1 | O=C(COc1ccccc1)Nc1ccn[nH]1 | 274.324 | 76.2611 | 1.2848 | 5 | 2 |
CO[C@H](C)[C@H](C)NC(=O)N1CCC([C@@H](C)C(=O)O)CC1 | 2,187,873,911 | YMWGUNVPBGVPMS-OUAUKWLOSA-N | 286.372 | 1.552 | 0 | 10 | CDAE | null | CO[C@H](C)[C@H](C)NC(=O)N1CCC([C@@H](C)C(=O)O)CC1 | true | CCC(C)C(C)CC(C)C1CCC(C(C)C(C)C)CC1 | C1CCNCC1 | 286.372 | 75.5615 | 1.5521 | 3 | 2 |
Oc1nc(N[C@@]23CCCN[C@@H]2CCC3)ncc1Cl | 2,037,015,526 | JVCKVCJPUFYQGE-SKDRFNHKSA-N | 268.748 | 1.922 | 0 | 10 | CDAE | null | Oc1nc(N[C@@]23CCCN[C@@H]2CCC3)ncc1Cl | true | CC1CCC(CC23CCCCC2CCC3)CC1C | c1cnc(NC23CCCNC2CCC3)nc1 | 268.748 | 69.9362 | 1.9222 | 5 | 3 |
COCCCOC[C@](CO)(NC1CC1)C1(C)CC1 | 2,073,662,271 | NGZPTZSIUBIWJD-AWEZNQCLSA-N | 257.374 | 1.323 | 0 | 10 | CDAE | null | COCCCOC[C@](CO)(NC1CC1)C1(C)CC1 | true | CCCCCCCC(CC)(CC1CC1)C1(C)CC1 | C1CC1CNC1CC1 | 257.374 | 70.6275 | 1.3227 | 4 | 2 |
CNCCOCCN[C@@H]1CCCc2ccc(O)cc21 | 629,530,265 | AZXIWVUIASKRHY-OAHLLOKOSA-N | 264.369 | 1.595 | 0 | 10 | CDAE | null | CNCCOCCN[C@@H]1CCCc2ccc(O)cc21 | true | CCCCCCCCC1CCCC2CCC(C)CC12 | c1ccc2c(c1)CCCC2 | 264.369 | 76.5342 | 1.5952 | 4 | 3 |
OC[C@@H]1CN([C@@H]2CCNC3(CCCC3)C2)C[C@@H]1F | 2,074,147,364 | ALTPTZHQUWJLIQ-XQQFMLRXSA-N | 256.365 | 1.313 | 0 | 10 | CDAE | null | OC[C@@H]1CN([C@@H]2CCNC3(CCCC3)C2)C[C@@H]1F | true | CCC1CC(C2CCCC3(CCCC3)C2)CC1C | C1CCN(C2CCNC3(CCCC3)C2)C1 | 256.365 | 69.2685 | 1.3134 | 3 | 2 |
C[C@@H](CN(C)C(=O)C1(C)CCC1)NC[C@H]1CCOC1 | 1,485,911,672 | PBECUQCOQVNHGX-QWHCGFSZSA-N | 268.401 | 1.65 | 0 | 10 | CDAE | null | C[C@@H](CN(C)C(=O)C1(C)CCC1)NC[C@H]1CCOC1 | true | CC(CCC1CCCC1)CC(C)C(C)C1(C)CCC1 | O=C(NCCNCC1CCOC1)C1CCC1 | 268.401 | 75.9857 | 1.6496 | 3 | 1 |
CC[C@@]1(C)CN(C[C@]2(OC(C)C)CCOC2)CCN1 | 722,351,810 | VNUUWAGZWINTQC-LSDHHAIUSA-N | 270.417 | 1.644 | 0 | 10 | CDAE | null | CC[C@@]1(C)CN(C[C@]2(OC(C)C)CCOC2)CCN1 | true | CCC1(C)CCCC(CC2(CC(C)C)CCCC2)C1 | C1CN(CC2CCOC2)CCN1 | 270.417 | 77.5267 | 1.6444 | 4 | 1 |
COc1ccccc1CC(=O)NC[C@@H]1C=C[C@H]2C[C@@H]1CO2 | 831,206,035 | VPDGUUYWZDJSCW-ZNMIVQPWSA-N | 287.359 | 1.945 | 0 | 10 | CDAE | null | COc1ccccc1CC(=O)NC[C@@H]1C=C[C@H]2C[C@@H]1CO2 | true | CCC1CCCCC1CC(C)CCC1CCC2CCC1C2 | O=C(Cc1ccccc1)NCC1C=CC2CC1CO2 | 287.359 | 80.1847 | 1.945 | 3 | 1 |
O=C(O)C12COC(CNCC3(CCF)CC3)(C1)C2 | 2,074,496,654 | TZRYZEURQZIJSK-UHFFFAOYSA-N | 257.305 | 1.35 | 0 | 10 | CDAE | null | O=C(O)C12COC(CNCC3(CCF)CC3)(C1)C2 | true | CCCC1(CCCC23CCC(C(C)C)(C2)C3)CC1 | C1CC1CNCC12CC(CO1)C2 | 257.305 | 63.1145 | 1.3496 | 3 | 2 |
CN(C)C1CCC(N(C)S(=O)(=O)CCF)CC1 | 2,008,541,430 | FWCHWYIKDQMRNF-UHFFFAOYSA-N | 266.382 | 1.09 | 0 | 10 | CDAE | null | CN(C)C1CCC(N(C)S(=O)(=O)CCF)CC1 | true | CCCC(C)(C)C(C)C1CCC(C(C)C)CC1 | C1CCCCC1 | 266.382 | 67.2558 | 1.0903 | 3 | 0 |
COCc1cc([C@]2(C(=O)O)CCCOCC2)ccn1 | 2,226,252,747 | JOTWTXPRRDDXJC-AWEZNQCLSA-N | 265.309 | 1.751 | 0 | 10 | CDAE | null | COCc1cc([C@]2(C(=O)O)CCCOCC2)ccn1 | true | CCCC1CCCC(C2(C(C)C)CCCCCC2)C1 | c1cc(C2CCCOCC2)ccn1 | 265.309 | 68.9338 | 1.7509 | 4 | 1 |
CCO[C@@H]1COCC[C@@H]1NC(=O)N1CCC[C@@](C)(F)C1 | 454,793,394 | MJKHCQMWEWGBHE-OUCADQQQSA-N | 288.363 | 1.714 | 0 | 10 | CDAE | null | CCO[C@@H]1COCC[C@@H]1NC(=O)N1CCC[C@@](C)(F)C1 | true | CCCC1CCCCC1CC(C)C1CCCC(C)(C)C1 | O=C(NC1CCOCC1)N1CCCCC1 | 288.363 | 73.4897 | 1.714 | 3 | 1 |
CCc1nc([C@H](O)[C@@H]2CCCC23CNC3)ns1 | 2,301,404,757 | HZURKULHMOFIDI-WCBMZHEXSA-N | 253.371 | 1.524 | 0 | 10 | CDAE | null | CCc1nc([C@H](O)[C@@H]2CCCC23CNC3)ns1 | true | CCC1CCC(C(C)C2CCCC23CCC3)C1 | c1nc(CC2CCCC23CNC3)ns1 | 253.371 | 66.8905 | 1.5236 | 5 | 2 |
CC(C)(C)c1ocnc1C(=O)N[C@@H]1C[C@@]12C[C@@H]2C(=O)O | 2,283,292,464 | VZVJYNQMXVZYBW-WFEFGEHDSA-N | 278.308 | 1.565 | 0 | 10 | CDAE | null | CC(C)(C)c1ocnc1C(=O)N[C@@H]1C[C@@]12C[C@@H]2C(=O)O | true | CC(C)C1CC12CC2CC(C)C1CCCC1C(C)(C)C | O=C(NC1CC12CC2)c1cocn1 | 278.308 | 69.25 | 1.5651 | 4 | 2 |
O=C1C[C@H](C2CC2)CN1CN1CCC[C@H](OC(F)F)C1 | 781,151,420 | INPFLGNXVLCPQS-RYUDHWBXSA-N | 288.338 | 1.906 | 0 | 10 | CDAE | null | O=C1C[C@H](C2CC2)CN1CN1CCC[C@H](OC(F)F)C1 | true | CC(C)CC1CCCC(CC2CC(C3CC3)CC2C)C1 | O=C1CC(C2CC2)CN1CN1CCCCC1 | 288.338 | 69.095 | 1.906 | 3 | 0 |
CC[C@@H]1OCC[C@H]1C(=O)N1CCC2(CCC[C@H]2N)CC1 | 2,144,616,858 | KSNCAPREXMIFEL-HZSPNIEDSA-N | 280.412 | 1.922 | 0 | 10 | CDAE | null | CC[C@@H]1OCC[C@H]1C(=O)N1CCC2(CCC[C@H]2N)CC1 | true | CCC1CCCC1C(C)C1CCC2(CCCC2C)CC1 | O=C(C1CCOC1)N1CCC2(CCCC2)CC1 | 280.412 | 78.2114 | 1.9215 | 3 | 1 |
CCN1CCO[C@@H](c2nc(NN)cc(C(C)(C)C)n2)C1 | 93,915,998 | LQBMFROTRFTBJI-SNVBAGLBSA-N | 279.388 | 1.453 | 0 | 10 | CDAE | null | CCN1CCO[C@@H](c2nc(NN)cc(C(C)(C)C)n2)C1 | true | CCC1CCCC(C2CC(CC)CC(C(C)(C)C)C2)C1 | c1cnc(C2CNCCO2)nc1 | 279.388 | 79.3491 | 1.4529 | 6 | 2 |
CCn1nnnc1NC(=O)/C=C/c1ccnc(Cl)c1 | 1,587,333,257 | TVKIPBBVVKSFCT-ONEGZZNKSA-N | 278.703 | 1.393 | 0 | 10 | CDAE | null | CCn1nnnc1NC(=O)/C=C/c1ccnc(Cl)c1 | true | CCC1CCCC1CC(C)CCC1CCCC(C)C1 | O=C(C=Cc1ccncc1)Nc1nnn[nH]1 | 278.703 | 70.4017 | 1.3933 | 6 | 1 |
CO[C@H](C(C)C)[C@H](CN)N1C[C@@H]2CCC[C@H](C1)N2C | 2,131,078,089 | VWVQAOGYJIHDFX-LJISPDSOSA-N | 269.433 | 1.153 | 0 | 10 | CDAE | null | CO[C@H](C(C)C)[C@H](CN)N1C[C@H]2CCC[C@@H](C1)N2C | false | CCC(C(C)C)C(CC)C1CC2CCCC(C1)C2C | C1CC2CNCC(C1)N2 | 269.433 | 79.2404 | 1.1532 | 4 | 1 |
COC1CC(C[C@@H](NN)C2CC(OC)(C(F)(F)F)C2)C1 | 2,182,019,202 | ZSJUZPDWLXKLDM-LTMLNTECSA-N | 296.333 | 1.991 | 0 | 10 | CDAE | null | COC1CC(C[C@@H](NN)C2CC(OC)(C(F)(F)F)C2)C1 | true | CCC1CC(CC(CC)C2CC(CC)(C(C)(C)C)C2)C1 | C1CC(CCC2CCC2)C1 | 296.333 | 67.7681 | 1.9909 | 4 | 2 |
O=C(Nc1cccc(F)c1)O[C@@H]1C[C@@H]2CNCCN2C1 | 2,176,416,271 | LWVLEJJWCCSOLP-CHWSQXEVSA-N | 279.315 | 1.42 | 0 | 10 | CDAE | null | O=C(Nc1cccc(F)c1)O[C@@H]1C[C@@H]2CNCCN2C1 | true | CC1CCCC(CC(C)CC2CC3CCCCC3C2)C1 | O=C(Nc1ccccc1)OC1CC2CNCCN2C1 | 279.315 | 73.1394 | 1.4203 | 4 | 2 |
CCNc1cc(N2CC[C@](C)(CN)C2)nc(COC)n1 | 2,173,952,532 | VUEKNVLVSDFPEA-CQSZACIVSA-N | 279.388 | 1.23 | 0 | 10 | CDAE | null | CCNc1cc(N2CC[C@](C)(CN)C2)nc(COC)n1 | true | CCCC1CC(CCC)CC(C2CCC(C)(CC)C2)C1 | c1cc(N2CCCC2)ncn1 | 279.388 | 80.9001 | 1.2299 | 6 | 2 |
CN[C@H](CC[C@@H]1CCOC1)[C@@]1(O)C[C@@H](OC)C12CCC2 | 2,147,968,010 | ANAZEHPFFMOFPA-KQTLUZQSSA-N | 283.412 | 1.711 | 0 | 10 | CDAE | null | CN[C@H](CC[C@@H]1CCOC1)[C@@]1(O)C[C@@H](OC)C12CCC2 | true | CCC(CCC1CCCC1)C1(C)CC(CC)C12CCC2 | C(CC1CCOC1)CC1CCC12CCC2 | 283.412 | 77.6555 | 1.7112 | 4 | 2 |
O=C(C[C@@H]1CCCC(F)(F)C1)[C@]1(O)CNCCOC1 | 2,095,838,493 | AUQYFQPQRKAEIK-JQWIXIFHSA-N | 277.311 | 1.122 | 0 | 10 | CDAE | null | O=C(C[C@@H]1CCCC(F)(F)C1)[C@]1(O)CNCCOC1 | true | CC(CC1CCCC(C)(C)C1)C1(C)CCCCCC1 | O=C(CC1CCCCC1)C1CNCCOC1 | 277.311 | 65.1675 | 1.122 | 4 | 2 |
C[C@@H](N)c1n[nH]c(=NC[C@H]2CCOC23CCCC3)o1 | 2,133,992,579 | UYHSDIQWBJFIFK-NXEZZACHSA-N | 266.345 | 1.272 | 0 | 10 | CDAE | null | C[C@@H](N)c1n[nH]c(=NC[C@H]2CCOC23CCCC3)o1 | true | CC(C)C1CCC(CCC2CCCC23CCCC3)C1 | c1n[nH]c(=NCC2CCOC23CCCC3)o1 | 266.345 | 69.1441 | 1.2724 | 5 | 2 |
CN(Cc1cn2cccnc2n1)[C@H]1[C@H]2[C@H]3[C@H]2C[C@@H]2[C@H]3[C@H]12 | 2,208,389,382 | QZEXKFRVYQINJU-FUEFRXRESA-N | 266.348 | 1.671 | 0 | 10 | CDAE | null | CN(Cc1cn2cccnc2n1)[C@@H]1[C@@H]2[C@@H]3C[C@@H]4[C@@H]([C@@H]32)[C@@H]41 | false | CC(CC1CC2CCCCC2C1)C1C2C3CC4C1C4C32 | c1cnc2nc(CNC3C4C5CC6C3C6C54)cn2c1 | 266.348 | 73.799 | 1.6714 | 4 | 0 |
CC[C@H](O)[C@@H]1CCCCN1C(=O)[C@H]1CCC[C@@H]1CN | 1,969,415,646 | YOZGNLKNQUUOLO-RFGFWPKPSA-N | 268.401 | 1.513 | 0 | 10 | CDAE | null | CC[C@H](O)[C@@H]1CCCCN1C(=O)[C@H]1CCC[C@@H]1CN | true | CCC(C)C1CCCCC1C(C)C1CCCC1CC | O=C(C1CCCC1)N1CCCCC1 | 268.401 | 75.5352 | 1.5134 | 3 | 2 |
CN[C@@H](CCN1CC2(CN(C)C2)C1)c1cccc(C)c1 | 2,152,261,065 | GPEVUTCCGBYPNF-INIZCTEOSA-N | 273.424 | 1.893 | 0 | 10 | CDAE | null | CN[C@@H](CCN1CC2(CN(C)C2)C1)c1cccc(C)c1 | true | CCC(CCC1CC2(CC(C)C2)C1)C1CCCC(C)C1 | c1ccc(CCCN2CC3(CNC3)C2)cc1 | 273.424 | 83.9667 | 1.89302 | 3 | 1 |
C[C@@H]([C@H]1CC[C@H](N)CC1)N1C[C@@]2(CO)CC[C@H]1C2 | 2,314,914,985 | PETJTWKSXJATBE-YYFQZIEXSA-N | 252.402 | 1.739 | 0 | 10 | CDAE | null | C[C@@H]([C@H]1CC[C@H](N)CC1)N1C[C@@]2(CO)CC[C@H]1C2 | true | CCC12CCC(C1)C(C(C)C1CCC(C)CC1)C2 | C1CCC(CN2CC3CCC2C3)CC1 | 252.402 | 73.2592 | 1.7392 | 3 | 2 |
Cc1cnc(N(CCN)C2CCCC2)cc1C(=O)O | 2,339,458,623 | GBXVPBPDAXCCEA-UHFFFAOYSA-N | 263.341 | 1.796 | 0 | 10 | CDAE | null | Cc1cnc(N(CCN)C2CCCC2)cc1C(=O)O | true | CCCC(C1CCCC1)C1CCC(C)C(C(C)C)C1 | c1ccc(NC2CCCC2)nc1 | 263.341 | 74.5897 | 1.79592 | 4 | 2 |
Cn1ncc(NC[C@]23CC[C@H]2CNC3)c1C(F)(F)F | 2,136,122,111 | CEKAJTYAPJOGHA-GZMMTYOYSA-N | 274.29 | 1.85 | 0 | 10 | CDAE | null | Cn1ncc(NC[C@]23CC[C@H]2CNC3)c1C(F)(F)F | true | CC1CCC(CCC23CCCC2CC3)C1C(C)(C)C | c1n[nH]cc1NCC12CCC1CNC2 | 274.29 | 64.7264 | 1.8504 | 4 | 2 |
CC(C)(C)c1ncc(N[C@H]2COCC[C@H]2N)s1 | 1,999,071,273 | MBYIHWZQYZQSOJ-BDAKNGLRSA-N | 255.387 | 1.969 | 0 | 10 | CDAE | null | CC(C)(C)c1ncc(N[C@H]2COCC[C@H]2N)s1 | true | CC1CCCCC1CC1CCC(C(C)(C)C)C1 | c1ncc(NC2CCCOC2)s1 | 255.387 | 71.6361 | 1.9687 | 5 | 2 |
CCN[C@@H](Cc1ncc(Cl)n1C)c1cc(OC)ncn1 | 700,242,723 | RXJZTIJPDPVBHM-VIFPVBQESA-N | 295.774 | 1.765 | 0 | 10 | CDAE | null | CCN[C@@H](Cc1ncc(Cl)n1C)c1cc(OC)ncn1 | true | CCCC(CC1CCC(C)C1C)C1CCCC(CC)C1 | c1cc(CCc2ncc[nH]2)ncn1 | 295.774 | 76.9237 | 1.7654 | 6 | 1 |
C[C@H](CNc1cc(N)ccc1C(N)=O)c1ccn(C)n1 | 2,147,066,020 | HTJYYATUVHEGDQ-SECBINFHSA-N | 273.34 | 1.317 | 0 | 10 | CDAE | null | C[C@H](CNc1cc(N)ccc1C(N)=O)c1ccn(C)n1 | true | CC1CCC(C(C)CCC2CC(C)CCC2C(C)C)C1 | c1ccc(NCCc2cc[nH]n2)cc1 | 273.34 | 79.485 | 1.3168 | 5 | 3 |
O=C(Cc1ccccc1)NCCC(=O)NC1C[C@@H]2C[C@H]2C1 | 564,875,423 | JIFYFZJIMLFXSL-KBPBESRZSA-N | 286.375 | 1.65 | 0 | 10 | CDAE | null | O=C(Cc1ccccc1)NCCC(=O)NC1C[C@@H]2C[C@H]2C1 | true | CC(CCCC(C)CC1CC2CC2C1)CC1CCCCC1 | O=C(Cc1ccccc1)NCCC(=O)NC1CC2CC2C1 | 286.375 | 80.5344 | 1.6501 | 2 | 2 |
CC1(C)COC[C@H](CN2C[C@@H](C3CC3)NCC2(C)C)O1 | 2,145,696,421 | QEHIOVBEQWIQMY-KBPBESRZSA-N | 282.428 | 1.643 | 0 | 10 | CDAE | null | CC1(C)COC[C@H](CN2C[C@@H](C3CC3)NCC2(C)C)O1 | true | CC1(C)CCCC(CC2CC(C3CC3)CCC2(C)C)C1 | C1CN(CC2COCCO2)CC(C2CC2)N1 | 282.428 | 79.9377 | 1.6428 | 4 | 1 |
Cn1cc([C@H](O)[C@@H](N)c2cccnn2)c(C(C)(C)C)n1 | 2,157,269,127 | DQAOAYIULSMGMC-RYUDHWBXSA-N | 275.356 | 1.241 | 0 | 10 | CDAE | null | Cn1cc([C@H](O)[C@@H](N)c2cccnn2)c(C(C)(C)C)n1 | true | CC1CC(C(C)C(C)C2CCCCC2)C(C(C)(C)C)C1 | c1cnnc(CCc2cn[nH]c2)c1 | 275.356 | 75.8282 | 1.241 | 6 | 2 |
NCCC1(C(=O)N[C@@H]2C[C@H]3CCCCN3C2)CCC1 | 2,104,474,544 | SSWHRWDZWGEDAV-CHWSQXEVSA-N | 265.401 | 1.249 | 0 | 10 | CDAE | null | NCCC1(C(=O)N[C@@H]2C[C@H]3CCCCN3C2)CCC1 | true | CCCC1(C(C)CC2CC3CCCCC3C2)CCC1 | O=C(NC1CC2CCCCN2C1)C1CCC1 | 265.401 | 75.7151 | 1.2485 | 3 | 2 |
CCNC1=N[C@@]2(CCCc3cc(OC)ccc32)C(=O)N1 | 213,088,814 | SAPMMFQBJKHHQR-OAHLLOKOSA-N | 273.336 | 1.322 | 0 | 10 | CDAE | null | CCNC1=N[C@@]2(CCCc3cc(OC)ccc32)C(=O)N1 | true | CCCC1CC(C)C2(CCCC3CC(CC)CCC32)C1 | O=C1NC=NC12CCCc1ccccc12 | 273.336 | 76.8644 | 1.3221 | 4 | 2 |
COc1ccc(NN)nc1N[C@@]1(CO)CCCC1(C)C | 2,176,173,697 | HDRUOXALWZEMHW-CQSZACIVSA-N | 280.372 | 1.729 | 0 | 10 | CDAE | null | COc1ccc(NN)nc1N[C@@]1(CO)CCCC1(C)C | true | CCC1CCC(CC)C(CC2(CC)CCCC2(C)C)C1 | c1ccc(NC2CCCC2)nc1 | 280.372 | 79.6706 | 1.7289 | 6 | 4 |
CCN=c1nc(N(C)CC(C)(C)CO)c2c([nH]1)CCC2 | 2,158,275,553 | ABGGYUWCACQAKG-UHFFFAOYSA-N | 278.4 | 1.274 | 0 | 10 | CDAE | null | CCN=c1nc(N(C)CC(C)(C)CO)c2c([nH]1)CCC2 | true | CCCC1CC2CCCC2C(C(C)CC(C)(C)CC)C1 | N=c1ncc2c([nH]1)CCC2 | 278.4 | 80.8535 | 1.2737 | 4 | 2 |
Cc1c([C@@H](NN)[C@H]2CCCc3sccc32)nnn1C | 2,094,237,625 | JZASFEARMCSMGH-GWCFXTLKSA-N | 277.397 | 1.81 | 0 | 10 | CDAE | null | Cc1c([C@@H](NN)[C@H]2CCCc3sccc32)nnn1C | true | CCC(C1CCC(C)C1C)C1CCCC2CCCC21 | c1cc2c(s1)CCCC2Cc1c[nH]nn1 | 277.397 | 75.8021 | 1.80952 | 6 | 2 |
Cn1nccc1[C@@H]1CCN(CC23COCC(C2)C3)C1 | 2,228,195,162 | CMQKZWFWOOGRDY-JVWICGRDSA-N | 261.369 | 1.636 | 0 | 10 | CDAE | null | Cn1nccc1[C@@H]1CCN(CC23COCC(C2)C3)C1 | true | CC1CCCC1C1CCC(CC23CCCC(C2)C3)C1 | c1cc(C2CCN(CC34COCC(C3)C4)C2)[nH]n1 | 261.369 | 72.982 | 1.636 | 4 | 0 |
C[C@H]1C[C@@H](C)[C@H](C(=O)O)CN1C[C@@H]1C[C@H]2CC[C@@H]1O2 | 2,330,003,008 | IWSKFIFANUFZBJ-JJEKRJTGSA-N | 267.369 | 1.985 | 0 | 10 | CDAE | null | C[C@@H]1C[C@H](C)N(C[C@@H]2C[C@H]3CC[C@@H]2O3)C[C@H]1C(=O)O | false | CC(C)C1CC(CC2CC3CCC2C3)C(C)CC1C | C1CCN(CC2CC3CCC2O3)CC1 | 267.369 | 71.9438 | 1.985 | 3 | 1 |
CC(C)SC[C@H](N)C(=O)N[C@@H]1CCCCN(C)C1 | 2,040,736,672 | ZORJVBVPPLXUBA-NEPJUHHUSA-N | 273.446 | 1.056 | 0 | 10 | CDAE | null | CC(C)SC[C@H](N)C(=O)N[C@@H]1CCCCN(C)C1 | true | CC(C)CCC(C)C(C)CC1CCCCC(C)C1 | C1CCCNCC1 | 273.446 | 78.8481 | 1.0558 | 4 | 2 |
Cc1[nH]nc(C(=O)N[C@H]2CC[C@@H]3[C@H](C2)C3(F)F)c1N | 2,329,725,273 | WBLMZUDAQCRAHV-RNJXMRFFSA-N | 270.283 | 1.464 | 0 | 10 | CDAE | null | Cc1[nH]nc(C(=O)N[C@H]2CC[C@@H]3[C@H](C2)C3(F)F)c1N | true | CC1CCC(C(C)CC2CCC3C(C2)C3(C)C)C1C | O=C(NC1CCC2CC2C1)c1cc[nH]n1 | 270.283 | 64.7693 | 1.46392 | 3 | 3 |
CO[C@H](C)COCC1(CS(N)(=O)=O)CCCCCC1 | 2,126,728,293 | JRUVMEIDEHFWJO-GFCCVEGCSA-N | 293.429 | 1.667 | 0 | 10 | CDAE | null | CO[C@H](C)COCC1(CS(N)(=O)=O)CCCCCC1 | true | CCC(C)CCCC1(CC(C)(C)C)CCCCCC1 | C1CCCCCC1 | 293.429 | 75.3992 | 1.667 | 4 | 1 |
C[C@@H]1CC[C@H](N=c2cc(N)nc(C(C)(C)C)[nH]2)CN1 | 2,117,252,028 | DYAKTSHZXRBTGQ-ZJUUUORDSA-N | 263.389 | 1.331 | 0 | 10 | CDAE | null | C[C@@H]1CC[C@H](N=c2cc(N)nc(C(C)(C)C)[nH]2)CN1 | true | CC1CCC(CC2CC(C)CC(C(C)(C)C)C2)CC1 | c1cc(=NC2CCCNC2)[nH]cn1 | 263.389 | 77.7498 | 1.3306 | 4 | 3 |
CCN[C@@H]1CC[C@H]2CN(C(=O)Nc3cnn(C)c3)C[C@H]21 | 2,151,995,873 | KPBXSIFHYDTNQP-CYZMBNFOSA-N | 277.372 | 1.272 | 0 | 10 | CDAE | null | CCN[C@@H]1CC[C@H]2CN(C(=O)Nc3cnn(C)c3)C[C@H]21 | true | CCCC1CCC2CC(C(C)CC3CCC(C)C3)CC12 | O=C(Nc1cn[nH]c1)N1CC2CCCC2C1 | 277.372 | 77.4784 | 1.2719 | 4 | 2 |
CC(C)[C@@H]1[C@H](O)CCN1[C@H]1CCCNCCC1(F)F | 1,888,057,646 | PSKFJPMPVYMICN-FRRDWIJNSA-N | 276.371 | 1.855 | 0 | 10 | CDAE | null | CC(C)[C@@H]1[C@H](O)CCN1[C@H]1CCCNCCC1(F)F | true | CC(C)C1C(C)CCC1C1CCCCCCC1(C)C | C1CNCCCC(N2CCCC2)C1 | 276.371 | 71.4115 | 1.855 | 3 | 2 |
CO[C@@H]1CCN([C@@H]2[C@H](N)C[C@H]3CC(F)(F)C[C@H]32)[C@H]1C | 2,331,401,818 | STGYDQTUIMNNRJ-WTHWOGDNSA-N | 274.355 | 1.857 | 0 | 10 | CDAE | null | CO[C@@H]1CCN([C@H]2[C@@H]3CC(F)(F)C[C@@H]3C[C@H]2N)[C@H]1C | false | CCC1CCC(C2C(C)CC3CC(C)(C)CC32)C1C | C1CC2CCC(N3CCCC3)C2C1 | 274.355 | 69.1234 | 1.8567 | 3 | 1 |
CSC1CN(C(=O)N2C[C@H](CC(=O)O)C[C@H]2C)C1 | 2,257,888,371 | RUSZBMUIZQSSHV-BDAKNGLRSA-N | 272.37 | 1.339 | 0 | 10 | CDAE | null | CSC1CN(C(=O)N2C[C@H](CC(=O)O)C[C@H]2C)C1 | true | CCC1CC(C(C)C2CC(CC(C)C)CC2C)C1 | O=C(N1CCCC1)N1CCC1 | 272.37 | 70.7998 | 1.3387 | 3 | 1 |
C[C@H](F)CN1CCN([C@@H]2CCC[C@@H](O)CC2)CC1 | 2,069,601,816 | DRTWJJQUNRAIDP-BFHYXJOUSA-N | 258.381 | 1.656 | 0 | 10 | CDAE | null | C[C@H](F)CN1CCN([C@@H]2CCC[C@@H](O)CC2)CC1 | true | CC(C)CC1CCC(C2CCCC(C)CC2)CC1 | C1CCCC(N2CCNCC2)CC1 | 258.381 | 71.4628 | 1.6556 | 3 | 1 |
Cc1ccc([C@H](O)[C@@H](N)c2nccn2C2CC2)nc1 | 2,092,432,230 | GFRVZLRAZVEUOZ-OLZOCXBDSA-N | 258.325 | 1.655 | 0 | 10 | CDAE | null | Cc1ccc([C@H](O)[C@@H](N)c2nccn2C2CC2)nc1 | true | CC1CCC(C(C)C(C)C2CCCC2C2CC2)CC1 | c1ccc(CCc2nccn2C2CC2)nc1 | 258.325 | 71.3602 | 1.65482 | 5 | 2 |
C[C@@H](O)[C@@H]1CCN1c1nc(Cl)nc(N2CCCC2)n1 | 2,125,817,023 | CVAVUVNGWBTUPH-BDAKNGLRSA-N | 283.763 | 1.085 | 0 | 10 | CDAE | null | C[C@@H](O)[C@@H]1CCN1c1nc(Cl)nc(N2CCCC2)n1 | true | CC1CC(C2CCCC2)CC(C2CCC2C(C)C)C1 | c1nc(N2CCCC2)nc(N2CCC2)n1 | 283.763 | 73.7158 | 1.0847 | 6 | 1 |
CN([C@H]1COC2(CCCCC2)C1)C1(C(=O)O)COC1 | 2,122,312,483 | ILHMEIRUDLFLEG-LLVKDONJSA-N | 269.341 | 1.264 | 0 | 10 | CDAE | null | CN([C@H]1COC2(CCCCC2)C1)C1(C(=O)O)COC1 | true | CC(C)C1(C(C)C2CCC3(CCCCC3)C2)CCC1 | C1CCC2(CC1)CC(NC1COC1)CO2 | 269.341 | 69.1218 | 1.2636 | 4 | 1 |
CN[C@@H]1C[C@H]2CC[C@@H]([C@H]1C)N2Cc1cnn(C)c1C | 686,149,400 | NFRFMVXCZJIYGB-QOWREQOWSA-N | 262.401 | 1.689 | 0 | 10 | CDAE | null | CN[C@@H]1C[C@H]2CC[C@@H]([C@H]1C)N2Cc1cnn(C)c1C | true | CCC1CC2CCC(C1C)C2CC1CCC(C)C1C | c1n[nH]cc1CN1C2CCCC1CC2 | 262.401 | 76.9267 | 1.68932 | 4 | 1 |
C[C@H]1C[C@](N)(c2ccc3c(n2)CCC3)CCS1(=O)=O | 2,277,522,414 | LQIYLSJXPJUNLP-HZMBPMFUSA-N | 280.393 | 1.321 | 0 | 10 | CDAE | null | C[C@H]1C[C@](N)(c2ccc3c(n2)CCC3)CCS1(=O)=O | true | CC1CC(C)(C2CCC3CCCC3C2)CCC1(C)C | O=S1(=O)CCC(c2ccc3c(n2)CCC3)CC1 | 280.393 | 74.6102 | 1.3214 | 4 | 1 |
COc1cnc([C@@H](OCCC(=O)O)c2cnsc2)nc1 | 2,292,200,030 | DREDKAGDOUJBLC-NSHDSACASA-N | 295.32 | 1.522 | 0 | 10 | CDAE | null | COc1cnc([C@@H](OCCC(=O)O)c2cnsc2)nc1 | true | CCC1CCC(C(CCCC(C)C)C2CCCC2)CC1 | c1cnc(Cc2cnsc2)nc1 | 295.32 | 70.7458 | 1.5224 | 7 | 1 |
C[C@H](NC(=O)CN(C)CC1[C@@H]2COC[C@@H]12)c1cccs1 | 2,195,810,443 | KVMQDLGNFSSCQK-DRZSPHRISA-N | 294.42 | 1.75 | 0 | 10 | CDAE | null | C[C@H](NC(=O)CN(C)CC1[C@@H]2COC[C@@H]12)c1cccs1 | true | CC(CC(C)CC1C2CCCC21)CC(C)C1CCCC1 | O=C(CNCC1C2COCC12)NCc1cccs1 | 294.42 | 79.6627 | 1.7495 | 4 | 1 |
N[C@H](Cc1cccs1)C(=O)O[C@H]1C[C@@H]2C[C@@H]2C1 | 2,216,543,002 | OHKXNKYKGUZXJW-DTHBNOIPSA-N | 251.351 | 1.96 | 0 | 10 | CDAE | null | N[C@H](Cc1cccs1)C(=O)O[C@H]1C[C@@H]2C[C@@H]2C1 | true | CC(CC1CCCC1)C(C)CC1CC2CC2C1 | O=C(CCc1cccs1)OC1CC2CC2C1 | 251.351 | 66.7094 | 1.9596 | 4 | 1 |
CN=c1cc(C)c(CN(C)[C@@H](C)CCS(C)(=O)=O)c[nH]1 | 2,161,774,208 | QIPBQOSAHLTHMJ-LBPRGKRZSA-N | 299.44 | 1.109 | 0 | 10 | CDAE | null | CN=c1cc(C)c(CN(C)[C@@H](C)CCS(C)(=O)=O)c[nH]1 | true | CCC1CCC(CC(C)C(C)CCC(C)(C)C)C(C)C1 | N=c1cccc[nH]1 | 299.44 | 82.2735 | 1.10862 | 4 | 1 |
O=C(COC1CCCC1)N[C@]12CCC[C@H]1CNC2 | 1,514,706,344 | BRTRHNFYSFUSRO-FZMZJTMJSA-N | 252.358 | 1.204 | 0 | 10 | CDAE | null | O=C(COC1CCCC1)N[C@]12CCC[C@H]1CNC2 | true | CC(CCC1CCCC1)CC12CCCC1CCC2 | O=C(COC1CCCC1)NC12CCCC1CNC2 | 252.358 | 69.2924 | 1.2039 | 3 | 2 |
CC(C)(C)CS(=O)(=O)Cc1cncc(C(=O)O)c1 | 2,027,412,069 | BLAZSEPVRGPVHY-UHFFFAOYSA-N | 271.338 | 1.741 | 0 | 10 | CDAE | null | CC(C)(C)CS(=O)(=O)Cc1cncc(C(=O)O)c1 | true | CC(C)C1CCCC(CC(C)(C)CC(C)(C)C)C1 | c1ccncc1 | 271.338 | 68.1421 | 1.7407 | 4 | 1 |
CNCC[C@@H]1CCCCN1C[C@@]12CCCN(CC1)C2 | 691,433,167 | WCINFEGCEMFLPF-HOTGVXAUSA-N | 265.445 | 1.936 | 0 | 10 | CDAE | null | CNCC[C@@H]1CCCCN1C[C@@]12CCCN(CC1)C2 | true | CCCCC1CCCCC1CC12CCCC(CC1)C2 | C1CCN(CC23CCCN(CC2)C3)CC1 | 265.445 | 80.4797 | 1.9363 | 3 | 1 |
Cn1nc(C2CC2)cc1[C@H](N)[C@]1(O)C[C@H]2OCCC[C@@H]21 | 2,178,320,644 | DKPUWUGVUFPDFM-PUPMMZHASA-N | 277.368 | 1.227 | 0 | 10 | CDAE | null | Cn1nc(C2CC2)cc1[C@H](N)[C@]1(O)C[C@H]2OCCC[C@@H]21 | true | CC1CC(C2CC2)CC1C(C)C1(C)CC2CCCCC21 | c1c(C2CC2)n[nH]c1CC1CC2OCCCC12 | 277.368 | 74.1422 | 1.2273 | 5 | 2 |
CCN(C(=O)CC1(O)CCCCC1)[C@H]1CCN(C)C1 | 855,361,525 | WCVZXNZIZNLGQS-ZDUSSCGKSA-N | 268.401 | 1.624 | 0 | 10 | CDAE | null | CCN(C(=O)CC1(O)CCCCC1)[C@H]1CCN(C)C1 | true | CCC(C(C)CC1(C)CCCCC1)C1CCC(C)C1 | O=C(CC1CCCCC1)NC1CCNC1 | 268.401 | 75.9408 | 1.6243 | 3 | 1 |
Cn1cc(/C=C/C(=O)NC[C@H]2CCC(C)(C)O2)cn1 | 777,989,019 | RJDKGKPWONWHLO-ZYOFXKKJSA-N | 263.341 | 1.507 | 0 | 10 | CDAE | null | Cn1cc(/C=C/C(=O)NC[C@H]2CCC(C)(C)O2)cn1 | true | CC1CCC(CCC(C)CCC2CCC(C)(C)C2)C1 | O=C(C=Cc1cn[nH]c1)NCC1CCCO1 | 263.341 | 73.4377 | 1.5071 | 4 | 1 |
CN(C)c1ncc2nc([C@@H]3NC[C@@H]4CC[C@@H]43)n(C)c2n1 | 2,157,628,441 | OJTTUQFZZRSBAU-ATZCPNFKSA-N | 272.356 | 1.1 | 0 | 10 | CDAE | null | CN(C)c1ncc2nc([C@@H]3NC[C@@H]4CC[C@@H]43)n(C)c2n1 | true | CC(C)C1CCC2CC(C3CCC4CCC43)C(C)C2C1 | c1ncc2nc(C3NCC4CCC43)[nH]c2n1 | 272.356 | 77.5887 | 1.0998 | 6 | 1 |
CCc1nc(C(=O)N(C)[C@@H](C)CNCCCF)co1 | 1,698,821,047 | GKCSPBLBGMXAPX-JTQLQIEISA-N | 271.336 | 1.647 | 0 | 10 | CDAE | null | CCc1nc(C(=O)N(C)[C@@H](C)CNCCCF)co1 | true | CCCCCCC(C)C(C)C(C)C1CCC(CC)C1 | c1cocn1 | 271.336 | 70.8982 | 1.6467 | 4 | 1 |
CC[C@@H]1CNCC[C@]1(N[C@@H]1CC[C@@H]2CC[C@@H]21)C(=O)O | 2,348,714,713 | WTRPVIDONBLVLR-GGAZOKNXSA-N | 266.385 | 1.608 | 0 | 10 | CDAE | null | CC[C@@H]1CNCC[C@]1(N[C@@H]1CC[C@@H]2CC[C@@H]21)C(=O)O | true | CCC1CCCCC1(CC1CCC2CCC21)C(C)C | C1CC(NC2CCC3CCC32)CCN1 | 266.385 | 74.0062 | 1.6075 | 3 | 3 |
CCn1cc([C@@H](NN)c2cc(C)nnc2C)nc1C | 1,913,017,633 | GUZBNQFNWCKEKA-ZDUSSCGKSA-N | 260.345 | 1.171 | 0 | 10 | CDAE | null | CCn1cc([C@@H](NN)c2cc(C)nnc2C)nc1C | true | CCC1CC(C(CC)C2CC(C)CCC2C)CC1C | c1cc(Cc2c[nH]cn2)cnn1 | 260.345 | 73.3101 | 1.17096 | 6 | 2 |
CC(C)(C)OC(=O)N1CC[C@@H]1CNCc1ccncn1 | 724,988,275 | BDVFWJMJIBQYFS-GFCCVEGCSA-N | 278.356 | 1.576 | 0 | 10 | CDAE | null | CC(C)(C)OC(=O)N1CC[C@@H]1CNCc1ccncn1 | true | CC(CC(C)(C)C)C1CCC1CCCC1CCCCC1 | c1cc(CNCC2CCN2)ncn1 | 278.356 | 75.0837 | 1.5756 | 5 | 1 |
CC[C@H](CCC(F)(F)F)NC(=O)c1ncncc1N | 2,273,672,047 | LZCMVBHCKLGQAB-SSDOTTSWSA-N | 276.262 | 1.91 | 0 | 10 | CDAE | null | CC[C@H](CCC(F)(F)F)NC(=O)c1ncncc1N | true | CCC(CCC(C)(C)C)CC(C)C1CCCCC1C | c1cncnc1 | 276.262 | 63.2786 | 1.9097 | 4 | 2 |
CC1(C)[C@@H]2CC(C(=O)O)(N3CCCC[C@H]3CO)C[C@H]21 | 2,346,195,939 | MRANRSYSCKAWNI-QJPTWQEYSA-N | 267.369 | 1.723 | 0 | 10 | CDAE | null | CC1(C)[C@@H]2CC(C(=O)O)(N3CCCC[C@H]3CO)C[C@H]21 | true | CCC1CCCCC1C1(C(C)C)CC2C(C1)C2(C)C | C1CCN(C2CC3CC3C2)CC1 | 267.369 | 71.7926 | 1.7226 | 3 | 2 |
Cn1nc(C(=O)O)cc1CN[C@@H]1CCCc2scnc21 | 2,238,093,557 | JJCHPXBGDWNNRW-SECBINFHSA-N | 292.364 | 1.742 | 0 | 10 | CDAE | null | Cn1nc(C(=O)O)cc1CN[C@@H]1CCCc2scnc21 | true | CC(C)C1CC(C)C(CCC2CCCC3CCCC32)C1 | c1cc(CNC2CCCc3scnc32)[nH]n1 | 292.364 | 74.8 | 1.742 | 6 | 2 |
CN1CCc2cc(NC(=O)[C@@H]3CCC=CO3)ccc2C1=O | 1,649,904,634 | AJKPKDHMZQUIOA-AWEZNQCLSA-N | 286.331 | 1.946 | 0 | 10 | CDAE | null | CN1CCc2cc(NC(=O)[C@@H]3CCC=CO3)ccc2C1=O | true | CC(CC1CCC2C(CCC(C)C2C)C1)C1CCCCC1 | O=C1NCCc2cc(NC(=O)C3CCC=CO3)ccc21 | 286.331 | 78.9832 | 1.9459 | 3 | 1 |
CO[C@H]1C[C@@H]2C[C@H]1CN2C(=O)CCC1(C)CNC1 | 2,318,321,945 | LNPSIGADAWWZQN-SRVKXCTJSA-N | 252.358 | 1.012 | 0 | 10 | CDAE | null | CO[C@H]1C[C@@H]2C[C@H]1CN2C(=O)CCC1(C)CNC1 | true | CCC1CC2CC1CC2C(C)CCC1(C)CCC1 | O=C(CCC1CNC1)N1CC2CCC1C2 | 252.358 | 69.2327 | 1.0119 | 3 | 1 |
COc1ccc(F)cc1[C@]1(OCCCN)CCOC1 | 2,276,585,431 | AQKWZMNUXFJWPL-AWEZNQCLSA-N | 269.316 | 1.815 | 0 | 10 | CDAE | null | COc1ccc(F)cc1[C@]1(OCCCN)CCOC1 | true | CCCCCC1(C2CC(C)CCC2CC)CCCC1 | c1ccc(C2CCOC2)cc1 | 269.316 | 69.6894 | 1.8153 | 4 | 1 |
CN(C)C[C@H]1C=CCN1[C@]1(CN)C[C@H]2CC[C@H](C2)C1 | 2,230,502,395 | AXRNHTLPSIFRQC-QXSJWSMHSA-N | 263.429 | 1.696 | 0 | 10 | CDAE | null | CN(C)C[C@H]1C=CCN1[C@@]1(CN)C[C@@H]2CC[C@@H](C2)C1 | false | CCC1(C2CCCC2CC(C)C)CC2CCC(C2)C1 | C1=CCN(C2CC3CCC(C3)C2)C1 | 263.429 | 80.0384 | 1.696 | 3 | 1 |
CC(C)CCN1CC[C@H]1CN(C)C(=O)[C@@H](C)CC(N)=O | 1,418,579,966 | GPZXCQDQNVRBKT-STQMWFEESA-N | 283.416 | 1.077 | 0 | 10 | CDAE | null | CC(C)CCN1CC[C@H]1CN(C)C(=O)[C@@H](C)CC(N)=O | true | CC(C)CCC1CCC1CC(C)C(C)C(C)CC(C)C | C1CNC1 | 283.416 | 80.0454 | 1.0767 | 3 | 1 |
CCOC(=O)c1ccc(N)c(NC[C@@H]2CCC[C@H]2N)c1 | 2,191,743,567 | MZTDJQRJLFEGPQ-NWDGAFQWSA-N | 277.368 | 1.985 | 0 | 10 | CDAE | null | CCOC(=O)c1ccc(N)c(NC[C@@H]2CCC[C@H]2N)c1 | true | CCCC(C)C1CCC(C)C(CCC2CCCC2C)C1 | c1ccc(NCC2CCCC2)cc1 | 277.368 | 80.617 | 1.9848 | 5 | 3 |
CC(C)OCCCN(C)C(=O)c1ccnc2[nH]nnc12 | 1,641,170,491 | JDIIUYBQWJXSDW-UHFFFAOYSA-N | 277.328 | 1.24 | 0 | 10 | CDAE | null | CC(C)OCCCN(C)C(=O)c1ccnc2[nH]nnc12 | true | CC(C)CCCCC(C)C(C)C1CCCC2CCCC21 | c1cnc2[nH]nnc2c1 | 277.328 | 74.3492 | 1.24 | 5 | 1 |
CCCNCc1cn([C@@H]2CCS(=O)(=O)[C@H]2C)nc1C | 716,491,448 | AKEWZTKLJYDZNA-WCQYABFASA-N | 285.413 | 1.439 | 0 | 10 | CDAE | null | CCCNCc1cn([C@@H]2CCS(=O)(=O)[C@H]2C)nc1C | true | CCCCCC1CC(C2CCC(C)(C)C2C)CC1C | O=S1(=O)CCC(n2cccn2)C1 | 285.413 | 75.8645 | 1.43922 | 5 | 1 |
C(CO[C@@H]1CCOC1)NCC1CC2(CSC2)C1 | 724,994,643 | IXXAJFZZCFCSEX-GFCCVEGCSA-N | 257.399 | 1.525 | 0 | 10 | CDAE | null | C(CO[C@@H]1CCOC1)NCC1CC2(CSC2)C1 | true | C(CCC1CCCC1)CCC1CC2(CCC2)C1 | C(COC1CCOC1)NCC1CC2(CSC2)C1 | 257.399 | 70.5277 | 1.5247 | 4 | 1 |
COc1cc(CN(C)C[C@]23C[C@H](CN2)C3)sn1 | 2,017,495,848 | QBNOVICILKMCDN-WVSHTKLVSA-N | 253.371 | 1.336 | 0 | 10 | CDAE | null | COc1cc(CN(C)C[C@]23C[C@H](CN2)C3)sn1 | true | CCC1CCC(CC(C)CC23CCC(C2)C3)C1 | c1cc(CNCC23CC(CN2)C3)sn1 | 253.371 | 68.4577 | 1.3355 | 5 | 1 |
C[C@@H]1CN(C)CC[C@]1(O)[C@@H](N)CC1(C(F)(F)F)CC1 | 2,134,765,121 | FGNVDNZGRUMZCC-JFGNBEQYSA-N | 280.334 | 1.749 | 0 | 10 | CDAE | null | C[C@@H]1CN(C)CC[C@]1(O)[C@@H](N)CC1(C(F)(F)F)CC1 | true | CC1CCC(C)(C(C)CC2(C(C)(C)C)CC2)C(C)C1 | C1CC(CCC2CC2)CCN1 | 280.334 | 66.5422 | 1.749 | 3 | 2 |
CN[C@@H](COC[C@H]1COCCO1)C1(C)CCCCC1 | 2,101,390,232 | NZDHQZKHUXHBNL-KGLIPLIRSA-N | 271.401 | 1.977 | 0 | 10 | CDAE | null | CN[C@@H](COC[C@H]1COCCO1)C1(C)CCCCC1 | true | CCC(CCCC1CCCCC1)C1(C)CCCCC1 | C1CCC(CCOCC2COCCO2)CC1 | 271.401 | 75.4177 | 1.9768 | 4 | 1 |
CCCO[C@H]1CCN(CCC[C@@](C)(CO)NC2CC2)C1 | 701,653,967 | DTCMXZMAEMXCRE-HOTGVXAUSA-N | 284.444 | 1.771 | 0 | 10 | CDAE | null | CCCO[C@H]1CCN(CCC[C@@](C)(CO)NC2CC2)C1 | true | CCCCC1CCC(CCCC(C)(CC)CC2CC2)C1 | C(CCN1CCCC1)CNC1CC1 | 284.444 | 81.9705 | 1.7705 | 4 | 2 |
C[C@H]1CN(c2ccc(P(C)(C)=O)cn2)C[C@]1(C)CO | 2,208,668,500 | XSWRVRWRBIATCH-SMDDNHRTSA-N | 282.324 | 1.784 | 0 | 10 | CDAE | null | C[C@H]1CN(c2ccc(P(C)(C)=O)cn2)C[C@]1(C)CO | true | CCC1(C)CC(C2CCC(C(C)(C)C)CC2)CC1C | c1ccc(N2CCCC2)nc1 | 282.324 | 79.8953 | 1.7843 | 4 | 1 |
C[C@@H]1CCO[C@@H]1CC[C@@H](NN)[C@@H]1CC2(CCC2)CO1 | 2,110,147,799 | ZJHZQMPWYIXJNO-SYQHCUMBSA-N | 268.401 | 1.983 | 0 | 10 | CDAE | null | C[C@@H]1CCO[C@@H]1CC[C@@H](NN)[C@@H]1CC2(CCC2)CO1 | true | CCC(CCC1CCCC1C)C1CCC2(CCC2)C1 | C1COC(CCCC2CC3(CCC3)CO2)C1 | 268.401 | 74.5071 | 1.9827 | 4 | 2 |
O=C(O)CSc1nccn1[C@@H](C(F)F)[C@@H]1CCOC1 | 2,230,993,157 | QEPZXQGTOSITQN-VXNVDRBHSA-N | 292.307 | 1.903 | 0 | 10 | CDAE | null | O=C(O)CSc1nccn1[C@@H](C(F)F)[C@@H]1CCOC1 | true | CC(C)CCC1CCCC1C(C(C)C)C1CCCC1 | c1cn(CC2CCOC2)cn1 | 292.307 | 64.5538 | 1.9025 | 5 | 1 |
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