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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CCOCC(=O)NC[C@H]1CCCCCN1CCCOC | 1,329,900,731 | LIWAETYPSPDNRI-CQSZACIVSA-N | 286.416 | 1.42 | 0 | 10 | CDAE | null | CCOCC(=O)NC[C@H]1CCCCCN1CCCOC | true | CCCCCC1CCCCCC1CCC(C)CCCC | C1CCCNCC1 | 286.416 | 79.8247 | 1.4202 | 4 | 1 |
Cc1csnc1Cn1cc(C[C@H]2CCNC2)nn1 | 2,035,802,036 | YYTSBOWPBRRSJJ-SNVBAGLBSA-N | 263.37 | 1.243 | 0 | 10 | CDAE | null | Cc1csnc1Cn1cc(C[C@H]2CCNC2)nn1 | true | CC1CCCC1CC1CCC(CC2CCCC2)C1 | c1cc(Cn2cc(CC3CCNC3)nn2)ns1 | 263.37 | 70.6557 | 1.24332 | 6 | 1 |
CCC[C@@H](C)[C@@H](CO)NC(=O)CCn1ccnc1 | 569,613,041 | LXHPNQWTOPGIJS-VXGBXAGGSA-N | 253.346 | 1.187 | 0 | 10 | CDAE | null | CCC[C@@H](C)[C@@H](CO)NC(=O)CCn1ccnc1 | true | CCCC(C)C(CC)CC(C)CCC1CCCC1 | c1c[nH]cn1 | 253.346 | 69.9325 | 1.1865 | 4 | 2 |
COCC1(N)CC(O)(C(=O)c2ccc(OCF)cc2)C1 | 2,295,877,055 | GTQHEDFXCNLMBU-UHFFFAOYSA-N | 283.299 | 1.044 | 0 | 10 | CDAE | null | COCC1(N)CC(O)(C(=O)c2ccc(OCF)cc2)C1 | true | CCCC1CCC(C(C)C2(C)CC(C)(CCC)C2)CC1 | O=C(c1ccccc1)C1CCC1 | 283.299 | 70.3537 | 1.0439 | 5 | 2 |
N=C(CCOCCN[C@H]1C[C@H]2CCC[C@H]1CC2)NO | 2,339,025,200 | RBIDQFPAHZKWEE-AVGNSLFASA-N | 269.389 | 1.908 | 0 | 10 | CDAE | null | N=C(CCOCCN[C@H]1C[C@H]2CCC[C@H]1CC2)NO | true | CCC(C)CCCCCCC1CC2CCCC1CC2 | C1CC2CCC(C1)CC2 | 269.389 | 74.5576 | 1.90757 | 4 | 4 |
C[C@@H]1C[C@]2(CCN(C3(CO)CCOCC3)C2)CO1 | 2,313,947,172 | YGFVKFZIWPBQTE-OLZOCXBDSA-N | 255.358 | 1.029 | 0 | 10 | CDAE | null | C[C@@H]1C[C@]2(CCN(C3(CO)CCOCC3)C2)CO1 | true | CCC1(C2CCC3(CCC(C)C3)C2)CCCCC1 | C1CC(N2CCC3(CCOC3)C2)CCO1 | 255.358 | 68.5238 | 1.0288 | 4 | 1 |
CC1(C)CC(=O)CN1S(=O)(=O)c1c(F)cccc1F | 2,115,350,040 | QRNXFMQYDGKQDL-UHFFFAOYSA-N | 289.303 | 1.707 | 0 | 10 | CDAE | null | CC1(C)CC(=O)CN1S(=O)(=O)c1c(F)cccc1F | true | CC1CC(C(C)(C)C2C(C)CCCC2C)C(C)(C)C1 | O=C1CCN(S(=O)(=O)c2ccccc2)C1 | 289.303 | 63.9528 | 1.7069 | 3 | 0 |
CCN(C[C@H](C)OC)C(=O)c1ccc(NC)cn1 | 382,798,579 | ZFSXVOAEIGGWJS-JTQLQIEISA-N | 251.33 | 1.62 | 0 | 10 | CDAE | null | CCN(C[C@H](C)OC)C(=O)c1ccc(NC)cn1 | true | CCC(C)CC(CC)C(C)C1CCC(CC)CC1 | c1ccncc1 | 251.33 | 71.8322 | 1.6203 | 4 | 1 |
CC1(C)NCCO[C@@H]1COCc1noc(C2CCC2)n1 | 2,169,760,712 | PVWNPEDNRSNPHB-LLVKDONJSA-N | 281.356 | 1.621 | 0 | 10 | CDAE | null | CC1(C)NCCO[C@@H]1COCc1noc(C2CCC2)n1 | true | CC1(C)CCCCC1CCCC1CCC(C2CCC2)C1 | C1CC(c2nc(COCC3CNCCO3)no2)C1 | 281.356 | 72.3677 | 1.6207 | 6 | 1 |
CC1(F)CCC(NC(=O)[C@@]23CC[C@@H](C2)NC3)CC1 | 2,317,306,716 | SDWVZWOLBWROJO-DVRWULTCSA-N | 254.349 | 1.916 | 0 | 10 | CDAE | null | CC1(F)CCC(NC(=O)[C@@]23CC[C@@H](C2)NC3)CC1 | true | CC(CC1CCC(C)(C)CC1)C12CCC(CC1)C2 | O=C(NC1CCCCC1)C12CCC(C1)NC2 | 254.349 | 67.9864 | 1.9155 | 2 | 2 |
CN[C@H](c1nc(C(C)C)ns1)[C@@H](O)c1ncoc1C | 2,111,525,145 | ZPHYQCUOLWJTOH-UWVGGRQHSA-N | 282.369 | 1.952 | 0 | 10 | CDAE | null | CN[C@H](c1nc(C(C)C)ns1)[C@@H](O)c1ncoc1C | true | CCC(C1CCC(C(C)C)C1)C(C)C1CCCC1C | c1nsc(CCc2cocn2)n1 | 282.369 | 71.9985 | 1.95202 | 7 | 2 |
Cn1cnc2ccc(N3CCCC[C@@H]3CCN)nc21 | 2,226,413,876 | IOIFAZIDHNSSCP-LLVKDONJSA-N | 259.357 | 1.676 | 0 | 10 | CDAE | null | Cn1cnc2ccc(N3CCCC[C@@H]3CCN)nc21 | true | CCCC1CCCCC1C1CCC2CCC(C)C2C1 | c1nc2ccc(N3CCCCC3)nc2[nH]1 | 259.357 | 77.1654 | 1.676 | 5 | 1 |
CC(C)C[C@](C)(NC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1N)C(=O)O | 2,285,441,210 | RAPGVXUXPCYLCR-VSBZFQJLSA-N | 282.384 | 1.365 | 0 | 10 | CDAE | null | CC(C)C[C@](C)(NC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1N)C(=O)O | true | CC(C)CC(C)(CC(C)C1C2CCC(C2)C1C)C(C)C | C1CC2CCC1C2 | 282.384 | 75.9349 | 1.3654 | 3 | 3 |
C[C@H]1CCC(F)(F)C(=O)N1Cc1cnc(C(=O)O)s1 | 2,089,770,570 | NISLMPYRUAGFFG-LURJTMIESA-N | 290.291 | 1.988 | 0 | 10 | CDAE | null | C[C@H]1CCC(F)(F)C(=O)N1Cc1cnc(C(=O)O)s1 | true | CC(C)C1CCC(CC2C(C)CCC(C)(C)C2C)C1 | O=C1CCCCN1Cc1cncs1 | 290.291 | 63.2663 | 1.9875 | 4 | 1 |
C[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1cc(=NN)cc[nH]1 | 2,140,207,359 | VAWTWHPASQOFKS-YHPBZONMSA-N | 260.341 | 1.192 | 0 | 10 | CDAE | null | C[C@H]1C[C@H]2CC[C@@H](C1)N2C(=O)c1cc(=NN)cc[nH]1 | false | CCC1CCCC(C(C)C2C3CCC2CC(C)C3)C1 | N=c1cc[nH]c(C(=O)N2C3CCCC2CC3)c1 | 260.341 | 71.9206 | 1.1922 | 3 | 2 |
CC(C)c1ncc(CN(C)C(=O)C2[C@H]3CNC[C@H]23)s1 | 2,114,259,472 | RQSBWENBACVOTI-QWRGUYRKSA-N | 279.409 | 1.69 | 0 | 10 | CDAE | null | CC(C)c1ncc(CN(C)C(=O)C2[C@H]3CNC[C@H]23)s1 | true | CC(C)C1CCC(CC(C)C(C)C2C3CCCC32)C1 | O=C(NCc1cncs1)C1C2CNCC21 | 279.409 | 76.0167 | 1.6903 | 4 | 1 |
CN(C(=O)/C=C\C(=O)O)[C@@H]1CS[C@H](C(F)(F)F)C1 | 2,068,935,148 | PJRXCDMBRCFQAU-QNNCNFPFSA-N | 283.271 | 1.522 | 0 | 10 | CDAE | null | CN(C(=O)/C=C\C(=O)O)[C@@H]1CS[C@H](C(F)(F)F)C1 | true | CC(C)CCC(C)C(C)C1CCC(C(C)(C)C)C1 | C1CCSC1 | 283.271 | 60.2518 | 1.522 | 3 | 1 |
C[C@@H]([C@@H](O)CC(C)(C)C(C)(F)F)N1CC(N)C1 | 2,014,698,247 | KQFIKKOBUBTSNN-WPRPVWTQSA-N | 250.333 | 1.45 | 0 | 10 | CDAE | null | C[C@@H]([C@@H](O)CC(C)(C)C(C)(F)F)N1CC(N)C1 | true | CC1CC(C(C)C(C)CC(C)(C)C(C)(C)C)C1 | C1CNC1 | 250.333 | 64.0362 | 1.4502 | 3 | 2 |
O=C(N1C[C@H]2CSC[C@@H](C2)C1)[C@@]12C[C@H]3CC[C@@H](N3)[C@@H]1C2 | 2,161,381,682 | RTXBOIHXWHPODQ-GNVXKGRQSA-N | 292.448 | 1.729 | 0 | 10 | CDAE | null | O=C(N1C[C@H]2CSC[C@@H](C2)C1)[C@@]12C[C@H]3CC[C@@H](N3)[C@@H]1C2 | true | CC(C1CC2CCCC(C2)C1)C12CC3CCC(C3)C1C2 | O=C(N1CC2CSCC(C2)C1)C12CC3CCC(N3)C1C2 | 292.448 | 80.6047 | 1.7285 | 3 | 1 |
CO[C@@H]1CN[C@@H](COC(=O)Oc2ccccc2)[C@H]1OC | 2,233,513,604 | YGLVIBQBYOQEEW-YNEHKIRRSA-N | 281.308 | 1.204 | 0 | 10 | CDAE | null | CO[C@@H]1[C@H](COC(=O)Oc2ccccc2)NC[C@H]1OC | false | CCC1CCC(CCC(C)CC2CCCCC2)C1CC | O=C(OCC1CCCN1)Oc1ccccc1 | 281.308 | 71.8027 | 1.2038 | 6 | 1 |
C[C@@H]1CC[C@H](S(C)(=O)=O)CN1[C@@](C)(CN)C1(C)CC1 | 2,264,663,561 | ONVAEYXMEDALMQ-DYEKYZERSA-N | 288.457 | 1.401 | 0 | 10 | CDAE | null | C[C@@H]1CC[C@H](S(C)(=O)=O)CN1[C@@](C)(CN)C1(C)CC1 | true | CCC(C)(C1CC(C(C)(C)C)CCC1C)C1(C)CC1 | C1CCN(CC2CC2)CC1 | 288.457 | 78.8342 | 1.4014 | 4 | 1 |
C[C@H](N)C(C)(C)C(=O)N(C)C[C@H]1C[C@H]1C1CCOCC1 | 2,200,227,705 | CQMKHULEWVIFKI-YUTCNCBUSA-N | 282.428 | 1.881 | 0 | 10 | CDAE | null | C[C@H](N)C(C)(C)C(=O)N(C)C[C@H]1C[C@H]1C1CCOCC1 | true | CC(CC1CC1C1CCCCC1)C(C)C(C)(C)C(C)C | C1CC(C2CC2)CCO1 | 282.428 | 80.2074 | 1.8809 | 3 | 1 |
Cc1ccc(C(=O)N2CC[C@H](O)[C@@H](F)C2)c(C)n1 | 890,700,730 | IUCDFCQKPKYJDX-RYUDHWBXSA-N | 252.289 | 1.243 | 0 | 10 | CDAE | null | Cc1ccc(C(=O)N2CC[C@H](O)[C@@H](F)C2)c(C)n1 | true | CC1CCC(C(C)C2CCC(C)C(C)C2)C(C)C1 | O=C(c1cccnc1)N1CCCCC1 | 252.289 | 65.1343 | 1.24334 | 3 | 1 |
CCOC[C@@H](N)[C@](C)(O)c1cc(F)c(C)cc1F | 1,920,427,426 | OMXNMAGRQQMIEU-CHWSQXEVSA-N | 259.296 | 1.845 | 0 | 10 | CDAE | null | CCOC[C@@H](N)[C@](C)(O)c1cc(F)c(C)cc1F | true | CCCCC(C)C(C)(C)C1CC(C)C(C)CC1C | c1ccccc1 | 259.296 | 65.1342 | 1.84452 | 3 | 2 |
C[C@H](Nc1ncnc2c1ncn2C)[C@@H]1CC1(F)F | 1,972,720,983 | UCUUMUFFSVSPGO-BQBZGAKWSA-N | 253.256 | 1.819 | 0 | 10 | CDAE | null | C[C@H](Nc1ncnc2c1ncn2C)[C@@H]1CC1(F)F | true | CC1CCC2C(CC(C)C3CC3(C)C)CCCC12 | c1nc(NCC2CC2)c2nc[nH]c2n1 | 253.256 | 62.4427 | 1.8189 | 5 | 1 |
CCOc1nc(N[C@H](CN)C[C@H]2CCCO2)ncc1C | 1,926,678,879 | HVBQYGBLFVQGNQ-NWDGAFQWSA-N | 280.372 | 1.492 | 0 | 10 | CDAE | null | CCOc1nc(N[C@H](CN)C[C@H]2CCCO2)ncc1C | true | CCCC1CC(CC(CC)CC2CCCC2)CCC1C | c1cnc(NCCC2CCCO2)nc1 | 280.372 | 77.9941 | 1.49202 | 6 | 2 |
Cc1cnc(CCN2C[C@@H](CN)OCC23CC3)c(C)c1 | 2,183,977,555 | LUFMLKLFTKPXAP-CQSZACIVSA-N | 275.396 | 1.433 | 0 | 10 | CDAE | null | Cc1cnc(CCN2C[C@@H](CN)OCC23CC3)c(C)c1 | true | CCC1CCC2(CC2)C(CCC2CCC(C)CC2C)C1 | c1ccc(CCN2CCOCC23CC3)nc1 | 275.396 | 79.7474 | 1.43304 | 4 | 1 |
Cc1cc(C(=O)N2CC3(CNC3)C2)c(F)cc1F | 708,004,807 | KMLOHUPZMGHKKE-UHFFFAOYSA-N | 252.264 | 1.319 | 0 | 10 | CDAE | null | Cc1cc(C(=O)N2CC3(CNC3)C2)c(F)cc1F | true | CC1CC(C)C(C(C)C2CC3(CCC3)C2)CC1C | O=C(c1ccccc1)N1CC2(CNC2)C1 | 252.264 | 62.3012 | 1.31862 | 2 | 1 |
CNCCc1csc(N(C)[C@@H]2COCCC2(F)F)n1 | 2,111,930,715 | STXPSSXBFXNLAJ-SNVBAGLBSA-N | 291.367 | 1.765 | 0 | 10 | CDAE | null | CNCCc1csc(N(C)[C@@H]2COCCC2(F)F)n1 | true | CCCCC1CCC(C(C)C2CCCCC2(C)C)C1 | c1csc(NC2CCCOC2)n1 | 291.367 | 72.3187 | 1.7654 | 5 | 1 |
NC[C@@H]1CCC[C@@H](C(=O)N[C@@H]2CCC[C@@H]2C(F)(F)F)O1 | 2,357,267,606 | ARMFRIBLXGWZJY-MMWGEVLESA-N | 294.317 | 1.73 | 0 | 10 | CDAE | null | NC[C@@H]1CCC[C@@H](C(=O)N[C@@H]2CCC[C@@H]2C(F)(F)F)O1 | true | CCC1CCCC(C(C)CC2CCCC2C(C)(C)C)C1 | O=C(NC1CCCC1)C1CCCCO1 | 294.317 | 66.8931 | 1.73 | 3 | 2 |
C[C@H]1[C@@H](O)CCN1Cc1ccc(F)c(C(N)=S)c1 | 1,914,283,570 | UGRAVCXPRZBXER-UFBFGSQYSA-N | 268.357 | 1.415 | 0 | 10 | CDAE | null | C[C@H]1[C@@H](O)CCN1Cc1ccc(F)c(C(N)=S)c1 | true | CC(C)C1CC(CC2CCC(C)C2C)CCC1C | c1ccc(CN2CCCC2)cc1 | 268.357 | 72.7832 | 1.415 | 3 | 2 |
C[C@@](O)(CN)CCCN1CC[C@H](C(F)(F)F)C1 | 310,311,752 | UYKJHXIKFAKQDK-UWVGGRQHSA-N | 254.296 | 1.361 | 0 | 10 | CDAE | null | C[C@@](O)(CN)CCCN1CC[C@H](C(F)(F)F)C1 | true | CCC(C)(C)CCCC1CCC(C(C)(C)C)C1 | C1CCNC1 | 254.296 | 59.5142 | 1.3605 | 3 | 2 |
CC1(C)CN(c2cc(CO)c(F)cn2)C[C@]2(CCOC2)O1 | 663,865,758 | GYPVHYVLITZDCT-HNNXBMFYSA-N | 296.342 | 1.487 | 0 | 10 | CDAE | null | CC1(C)CN(c2cc(CO)c(F)cn2)C[C@]2(CCOC2)O1 | true | CCC1CC(C2CC(C)(C)CC3(CCCC3)C2)CCC1C | c1ccc(N2CCOC3(CCOC3)C2)nc1 | 296.342 | 75.6618 | 1.4873 | 5 | 1 |
CN(Cc1cccc(Cl)c1)C(=O)CN1CC[C@@H](N)C1 | 50,243,717 | LXZMPXKJPVHERQ-CYBMUJFWSA-N | 281.787 | 1.331 | 0 | 10 | CDAE | null | CN(Cc1cccc(Cl)c1)C(=O)CN1CC[C@@H](N)C1 | true | CC1CCCC(CC(C)C(C)CC2CCC(C)C2)C1 | O=C(CN1CCCC1)NCc1ccccc1 | 281.787 | 76.9584 | 1.3314 | 3 | 1 |
O=C(Cc1ccccc1)CN1CC[C@H](N2CCC2)C1 | 702,264,302 | SJTGHDQQGREXNF-HNNXBMFYSA-N | 258.365 | 1.578 | 0 | 10 | CDAE | null | O=C(Cc1ccccc1)CN1CC[C@H](N2CCC2)C1 | true | CC(CC1CCCCC1)CC1CCC(C2CCC2)C1 | O=C(Cc1ccccc1)CN1CCC(N2CCC2)C1 | 258.365 | 76.188 | 1.5782 | 3 | 0 |
C[C@H](C(=O)N1CCNCC1)N(C)C[C@](C)(F)C(F)(F)F | 2,191,878,614 | QAMMCDWCQOIAST-KOLCDFICSA-N | 299.312 | 1.029 | 0 | 10 | CDAE | null | C[C@H](C(=O)N1CCNCC1)N(C)C[C@](C)(F)C(F)(F)F | true | CC(CC(C)(C)C(C)(C)C)C(C)C(C)C1CCCCC1 | C1CNCCN1 | 299.312 | 67.1097 | 1.029 | 3 | 1 |
CCN[C@H](c1ccccc1Cl)[C@H](O)c1ncnn1C | 2,096,949,757 | DWJVRIFDDWBODX-NEPJUHHUSA-N | 280.759 | 1.853 | 0 | 10 | CDAE | null | CCN[C@H](c1ccccc1Cl)[C@H](O)c1ncnn1C | true | CCCC(C(C)C1CCCC1C)C1CCCCC1C | c1ccc(CCc2ncn[nH]2)cc1 | 280.759 | 73.8325 | 1.8527 | 5 | 2 |
C(CC1CC2(CNC2)C1)NC[C@@H]1C[C@H]2O[C@H]1[C@H]1C[C@H]12 | 2,109,357,614 | VBAPEETYKZEHDA-XPABHHOTSA-N | 262.397 | 1.389 | 0 | 10 | CDAE | null | C(CC1CC2(CNC2)C1)NC[C@@H]1C[C@H]2O[C@H]1[C@H]1C[C@H]12 | true | C(CCC1CC2CC1C1CC21)CC1CC2(CCC2)C1 | C(CC1CC2(CNC2)C1)NCC1CC2OC1C1CC21 | 262.397 | 73.8784 | 1.3891 | 3 | 2 |
C[C@@]1(Oc2ncc(C(N)=S)cc2Cl)CCOC1 | 1,917,197,178 | FSGLRKBFLXYEBT-LLVKDONJSA-N | 272.757 | 1.927 | 0 | 10 | CDAE | null | C[C@@]1(Oc2ncc(C(N)=S)cc2Cl)CCOC1 | true | CC(C)C1CCC(CC2(C)CCCC2)C(C)C1 | c1ccc(OC2CCOC2)nc1 | 272.757 | 69.6034 | 1.927 | 4 | 1 |
CCc1nn(C)c(CN(C)[C@H]2CCCNC(=O)C2)c1Cl | 2,240,918,470 | FBUYDOGEOKHCDZ-JTQLQIEISA-N | 298.818 | 1.736 | 0 | 10 | CDAE | null | CCc1nn(C)c(CN(C)[C@H]2CCCNC(=O)C2)c1Cl | true | CCC1CC(C)C(CC(C)C2CCCCC(C)C2)C1C | O=C1CC(NCc2ccn[nH]2)CCCN1 | 298.818 | 79.7117 | 1.7364 | 4 | 1 |
NC1CC([C@@H](F)C(=O)c2ccnc3c2CCO3)C1 | 2,258,446,573 | JHGLZXOSWGUXJJ-OIAXGBPSSA-N | 250.273 | 1.275 | 0 | 10 | CDAE | null | NC1CC([C@@H](F)C(=O)c2ccnc3c2CCO3)C1 | true | CC1CC(C(C)C(C)C2CCCC3CCCC32)C1 | O=C(CC1CCC1)c1ccnc2c1CCO2 | 250.273 | 63.3619 | 1.2746 | 4 | 1 |
N=C(N)c1cnc(N2CCCO[C@H]3CCC[C@H]32)s1 | 2,264,129,066 | CWXUVMDNYBAWDP-BDAKNGLRSA-N | 266.37 | 1.575 | 0 | 10 | CDAE | null | N=C(N)c1cnc(N2CCCO[C@H]3CCC[C@H]32)s1 | true | CC(C)C1CCC(C2CCCCC3CCCC32)C1 | c1csc(N2CCCOC3CCCC32)n1 | 266.37 | 72.4721 | 1.57497 | 5 | 2 |
CCC(C)(C)C(=O)NC1(CNC(=O)CCCF)CC1 | 1,535,772,241 | QDXVLQOZKXVGQP-UHFFFAOYSA-N | 272.364 | 1.937 | 0 | 10 | CDAE | null | CCC(C)(C)C(=O)NC1(CNC(=O)CCCF)CC1 | true | CCCCC(C)CCC1(CC(C)C(C)(C)CC)CC1 | C1CC1 | 272.364 | 72.3984 | 1.9373 | 2 | 2 |
CC[C@@H](NC(=O)N1[C@H]2CC[C@H]1CC1(CC1)C2)C(=O)O | 699,671,122 | QQHKRONMQWELQP-GARJFASQSA-N | 266.341 | 1.966 | 0 | 10 | CDAE | null | CC[C@@H](NC(=O)N1[C@H]2CC[C@H]1CC1(CC1)C2)C(=O)O | true | CCC(CC(C)C1C2CCC1CC1(CC1)C2)C(C)C | C1CC2CC3(CC3)CC1N2 | 266.341 | 69.7965 | 1.9662 | 2 | 2 |
Cc1sccc1C(=O)C1(O)[C@H]2COC[C@H]1CC(N)C2 | 2,270,300,590 | BOVLEKGCTFFUPI-UJAIFEKYSA-N | 281.377 | 1.354 | 0 | 10 | CDAE | null | Cc1sccc1C(=O)C1(O)[C@H]2COC[C@H]1CC(N)C2 | true | CC1CC2CCCC(C1)C2(C)C(C)C1CCCC1C | O=C(c1ccsc1)C1C2CCCC1COC2 | 281.377 | 73.3447 | 1.35402 | 5 | 2 |
CCN(C)C[C@@H](C[C@H]1CCOC2(CCOCC2)C1)NC | 2,155,694,101 | ZZBLLJHIYYERPY-HUUCEWRRSA-N | 284.444 | 1.892 | 0 | 10 | CDAE | null | CCN(C)C[C@@H](C[C@H]1CCOC2(CCOCC2)C1)NC | true | CCC(C)CC(CC)CC1CCCC2(CCCCC2)C1 | C1CCC2(CCOCC2)OC1 | 284.444 | 82.0957 | 1.892 | 4 | 1 |
CN(C[C@@H]1CO[C@@H]2COC[C@H]21)[C@@](C)(CN)CC1CC1 | 2,101,831,859 | NKXCLPPFNYWXOW-LXTVHRRPSA-N | 268.401 | 1.097 | 0 | 10 | CDAE | null | CN(C[C@@H]1CO[C@@H]2COC[C@@H]12)[C@@](C)(CN)CC1CC1 | false | CCC(C)(CC1CC1)C(C)CC1CCC2CCCC21 | C(CC1CC1)NCC1COC2COCC12 | 268.401 | 74.9694 | 1.0971 | 4 | 1 |
C[C@@H]1CC[C@@H](N(C)CCc2occc2CO)CO1 | 2,086,853,512 | SVMSYCMBDCETHC-DGCLKSJQSA-N | 253.342 | 1.814 | 0 | 10 | CDAE | null | C[C@@H]1CC[C@@H](N(C)CCc2occc2CO)CO1 | true | CCC1CCCC1CCC(C)C1CCC(C)CC1 | c1coc(CCNC2CCCOC2)c1 | 253.342 | 69.4008 | 1.8137 | 4 | 1 |
C=CC(=O)Nc1cccc(C(=O)N[C@@H](CO)CCF)c1 | 869,157,185 | PODDCIZPGQROLO-GFCCVEGCSA-N | 280.299 | 1.261 | 0 | 10 | CDAE | null | C=CC(=O)Nc1cccc(C(=O)N[C@@H](CO)CCF)c1 | true | CCCC(CC)CC(C)C1CCCC(CC(C)CC)C1 | c1ccccc1 | 280.299 | 74.2007 | 1.2614 | 3 | 3 |
COC(=O)c1ccc([C@H](C)N[C@H]2COC3(COC3)C2)o1 | 2,286,258,386 | JJKWYYVXKUMNDB-VHSXEESVSA-N | 281.308 | 1.275 | 0 | 10 | CDAE | null | COC(=O)c1ccc([C@H](C)N[C@H]2COC3(COC3)C2)o1 | true | CCC(C)C1CCC(C(C)CC2CCC3(CCC3)C2)C1 | c1coc(CNC2COC3(COC3)C2)c1 | 281.308 | 69.5052 | 1.2747 | 6 | 1 |
CN(C(=O)[C@H](N)C(C)(C)O)[C@H]1CC[C@H](P(C)(C)=O)C1 | 2,131,444,516 | ZXKGIHRQNAJDDA-DCAQKATOSA-N | 290.344 | 1.087 | 0 | 10 | CDAE | null | CN(C(=O)[C@H](N)C(C)(C)O)[C@H]1CC[C@H](P(C)(C)=O)C1 | true | CC(C1CCC(C(C)(C)C)C1)C(C)C(C)C(C)(C)C | C1CCCC1 | 290.344 | 77.9247 | 1.0868 | 4 | 2 |
CCc1ccccc1N=c1cc(C(=O)OC)cn[nH]1 | 2,342,348,472 | NDPYKWIPWIRCHR-UHFFFAOYSA-N | 257.293 | 1.991 | 0 | 10 | CDAE | null | CCc1ccccc1N=c1cc(C(=O)OC)cn[nH]1 | true | CCC(C)C1CCCC(CC2CCCCC2CC)C1 | c1ccc(N=c2cccn[nH]2)cc1 | 257.293 | 70.9702 | 1.9911 | 4 | 1 |
CN[C@H](Cc1cccc(F)c1)Cc1nc(C)nn1C | 689,365,532 | OTHVGTYJVMIOAW-CYBMUJFWSA-N | 262.332 | 1.636 | 0 | 10 | CDAE | null | CN[C@H](Cc1cccc(F)c1)Cc1nc(C)nn1C | true | CCC(CC1CCCC(C)C1)CC1CC(C)CC1C | c1ccc(CCCc2ncn[nH]2)cc1 | 262.332 | 72.3957 | 1.63582 | 4 | 1 |
COC[C@]12C[C@](CN3CC[C@H]4CCC[C@@]43CN)(CO1)C2 | 2,206,056,516 | KSKREPMMXINCIF-LVQVYYBASA-N | 280.412 | 1.385 | 0 | 10 | CDAE | null | COC[C@]12C[C@](CN3CC[C@H]4CCC[C@@]43CN)(CO1)C2 | true | CCCC12CCC(CC3CCC4CCCC43CC)(C1)C2 | C1CC2CCN(CC34COC(C3)C4)C2C1 | 280.412 | 77.5424 | 1.3853 | 4 | 1 |
CCc1ccccc1[C@](C)(NCCN(C)C)C(N)=O | 2,136,475,953 | LEASNMSEGYZWDL-HNNXBMFYSA-N | 263.385 | 1.101 | 0 | 10 | CDAE | null | CCc1ccccc1[C@](C)(NCCN(C)C)C(N)=O | true | CCC1CCCCC1C(C)(CCCC(C)C)C(C)C | c1ccccc1 | 263.385 | 78.9231 | 1.1007 | 3 | 2 |
CCCNC[C@@H]1CCCN(C(=O)[C@@H]2CSC(=O)N2)C1 | 2,089,609,980 | VAGRQPCNXWRKCP-QWRGUYRKSA-N | 285.413 | 1.05 | 0 | 10 | CDAE | null | CCCNC[C@@H]1CCCN(C(=O)[C@@H]2CSC(=O)N2)C1 | true | CCCCCC1CCCC(C(C)C2CCC(C)C2)C1 | O=C1NC(C(=O)N2CCCCC2)CS1 | 285.413 | 77.2424 | 1.0496 | 4 | 2 |
CN(CCCOCc1ccccc1)C1(C(=O)O)COC1 | 1,954,111,346 | OKIKDZGPAIPDLL-UHFFFAOYSA-N | 279.336 | 1.379 | 0 | 10 | CDAE | null | CN(CCCOCc1ccccc1)C1(C(=O)O)COC1 | true | CC(C)C1(C(C)CCCCCC2CCCCC2)CCC1 | c1ccc(COCCCNC2COC2)cc1 | 279.336 | 74.5308 | 1.3787 | 4 | 1 |
C[C@H](c1cncn1C)N1C[C@@H]2C[C@H](C(=O)O)C[C@@H](C2)C1 | 2,286,577,204 | LVTKXOVCGVBXQL-FVCCEPFGSA-N | 277.368 | 1.914 | 0 | 10 | CDAE | null | C[C@H](c1cncn1C)N1C[C@@H]2C[C@@H](C[C@H](C(=O)O)C2)C1 | false | CC(C)C1CC2CC(C1)CC(C(C)C1CCCC1C)C2 | c1ncc(CN2CC3CCCC(C3)C2)[nH]1 | 277.368 | 75.1528 | 1.9138 | 4 | 1 |
Cc1ccccc1N(C)S(=O)(=O)C[C@@H]1CC[C@@H](N)C1 | 2,087,456,382 | HMAPYQHYYVIPKT-CHWSQXEVSA-N | 282.409 | 1.888 | 0 | 10 | CDAE | null | Cc1ccccc1N(C)S(=O)(=O)C[C@@H]1CC[C@@H](N)C1 | true | CC1CCC(CC(C)(C)C(C)C2CCCCC2C)C1 | O=S(=O)(CC1CCCC1)Nc1ccccc1 | 282.409 | 78.6852 | 1.88842 | 3 | 1 |
CNC(=O)[C@H](C)NC(=O)/C=C/c1ccc(F)cc1 | 48,664,939 | VVWORKOQXHJLPO-QRJSTWQJSA-N | 250.273 | 1.09 | 0 | 10 | CDAE | null | CNC(=O)[C@H](C)NC(=O)/C=C/c1ccc(F)cc1 | true | CCC(C)C(C)CC(C)CCC1CCC(C)CC1 | c1ccccc1 | 250.273 | 67.1054 | 1.0896 | 2 | 2 |
CN(C)c1ncccc1NC(=O)[C@@H]1C[C@@H]2CCC[C@@H]2N1 | 2,164,651,094 | AXMFIVDHBAUUHI-GVXVVHGQSA-N | 274.368 | 1.617 | 0 | 10 | CDAE | null | CN(C)c1ncccc1NC(=O)[C@@H]1C[C@@H]2CCC[C@@H]2N1 | true | CC(C)C1CCCCC1CC(C)C1CC2CCCC2C1 | O=C(Nc1cccnc1)C1CC2CCCC2N1 | 274.368 | 79.8634 | 1.6167 | 4 | 2 |
CC[C@](O)(c1ccc(OC)cc1)[C@@H](N)c1ccnnc1 | 2,199,561,371 | LCKUDPGUOFXBHU-GJZGRUSLSA-N | 273.336 | 1.783 | 0 | 10 | CDAE | null | CC[C@](O)(c1ccc(OC)cc1)[C@@H](N)c1ccnnc1 | true | CCC1CCC(C(C)(CC)C(C)C2CCCCC2)CC1 | c1ccc(CCc2ccnnc2)cc1 | 273.336 | 76.1422 | 1.7828 | 5 | 2 |
CCCCOCCN[C@]1(C(=O)O)CCCCC[C@@H]1N | 2,347,776,553 | BDTBTHVQKKVZIH-GXTWGEPZSA-N | 272.389 | 1.508 | 0 | 10 | CDAE | null | CCCCOCCN[C@]1(C(=O)O)CCCCC[C@@H]1N | true | CCCCCCCCC1(C(C)C)CCCCCC1C | C1CCCCCC1 | 272.389 | 75.1569 | 1.5075 | 4 | 3 |
C[C@H](CC(C)(C)O)NCCN1CCP(C)(=O)CC1 | 2,078,927,054 | JNQQPJQYPXCDSW-GFCCVEGCSA-N | 276.361 | 1.434 | 0 | 10 | CDAE | null | C[C@H](CC(C)(C)O)NCCN1CCP(C)(=O)CC1 | true | CC(CCCC1CCC(C)(C)CC1)CC(C)(C)C | O=[PH]1CCNCC1 | 276.361 | 78.084 | 1.434 | 4 | 2 |
CCC(CC)[C@@H](O)CN[C@@]1(C(=O)O)CC[C@@H]2C[C@@H]21 | 2,322,470,392 | NDHHQAXSTDKKCF-UHXUPSOCSA-N | 255.358 | 1.626 | 0 | 10 | CDAE | null | CCC(CC)[C@@H](O)CN[C@@]1(C(=O)O)CC[C@@H]2C[C@@H]21 | true | CCC(CC)C(C)CCC1(C(C)C)CCC2CC21 | C1CC2CC2C1 | 255.358 | 69.2793 | 1.6264 | 3 | 3 |
C[C@@H](CNC(=O)[C@@H]1CNC[C@H]1C(F)(F)F)C1CC1 | 653,079,070 | RXZXOQNEIBSORP-FXBDTBDDSA-N | 264.291 | 1.547 | 0 | 10 | CDAE | null | C[C@@H](CNC(=O)[C@@H]1CNC[C@H]1C(F)(F)F)C1CC1 | true | CC(CCC(C)C1CCCC1C(C)(C)C)C1CC1 | O=C(NCCC1CC1)C1CCNC1 | 264.291 | 60.8024 | 1.5466 | 2 | 2 |
C[C@H]1COCC[C@@H]1N(C)C(=O)N(C)CCCCC(=O)O | 2,149,253,259 | SRORJBXIDQDERN-RYUDHWBXSA-N | 286.372 | 1.65 | 0 | 10 | CDAE | null | C[C@H]1COCC[C@@H]1N(C)C(=O)N(C)CCCCC(=O)O | true | CC(C)CCCCC(C)C(C)C(C)C1CCCCC1C | C1CCOCC1 | 286.372 | 75.6638 | 1.6499 | 3 | 1 |
CCn1cc(C(=O)N2C[C@@H](C)OCC[C@H]2C)cn1 | 1,289,825,404 | VHVYIYHJWRLLKE-GHMZBOCLSA-N | 251.33 | 1.543 | 0 | 10 | CDAE | null | CCn1cc(C(=O)N2C[C@@H](C)OCC[C@H]2C)cn1 | true | CCC1CCC(C(C)C2CC(C)CCCC2C)C1 | O=C(c1cn[nH]c1)N1CCCOCC1 | 251.33 | 68.4305 | 1.5425 | 4 | 0 |
C[C@]12CC[C@H](NC(=O)N3CC[C@@H](CC(=O)O)C3)[C@H]1C2 | 2,128,965,111 | JDJQLYYZHUIJHX-BBGACYKPSA-N | 266.341 | 1.681 | 0 | 10 | CDAE | null | C[C@]12CC[C@H](NC(=O)N3CC[C@@H](CC(=O)O)C3)[C@H]1C2 | true | CC(C)CC1CCC(C(C)CC2CCC3(C)CC23)C1 | O=C(NC1CCC2CC21)N1CCCC1 | 266.341 | 69.7005 | 1.6812 | 2 | 2 |
C[C@@H]1C[C@@](Sc2ccc(=N)[nH]c2)(C(=O)O)CCN1 | 2,327,063,283 | BQXCGLGRAAUEIC-PRHODGIISA-N | 267.354 | 1.182 | 0 | 10 | CDAE | null | C[C@@H]1C[C@@](Sc2ccc(=N)[nH]c2)(C(=O)O)CCN1 | true | CC1CCC(CC2(C(C)C)CCCC(C)C2)CC1 | N=c1ccc(SC2CCNCC2)c[nH]1 | 267.354 | 69.5699 | 1.18157 | 4 | 4 |
CC(C)S(=O)(=NC(=O)[C@H]1CCN[C@@H]2C[C@H]12)C(C)C | 2,320,828,835 | AOMCXPUMQHJJQP-QJPTWQEYSA-N | 272.414 | 1.796 | 0 | 10 | CDAE | null | CC(C)S(=O)(=NC(=O)[C@H]1CCN[C@@H]2C[C@H]12)C(C)C | true | CC(CC(C)(C(C)C)C(C)C)C1CCCC2CC21 | C1CNC2CC2C1 | 272.414 | 73.8541 | 1.7958 | 3 | 1 |
CCn1ncnc1C(=O)[C@H](O)c1ccccc1OC | 2,090,877,192 | OKJCCMYWGBTYOP-LLVKDONJSA-N | 261.281 | 1.223 | 0 | 10 | CDAE | null | CCn1ncnc1C(=O)[C@H](O)c1ccccc1OC | true | CCC1CCCCC1C(C)C(C)C1CCCC1CC | O=C(Cc1ccccc1)c1ncn[nH]1 | 261.281 | 67.9803 | 1.2229 | 6 | 1 |
CC1(C)C[C@@H]1CN1CCCC[C@H]1CS(C)(=O)=O | 1,995,825,477 | UYKQQQDONLETAA-NEPJUHHUSA-N | 259.415 | 1.932 | 0 | 10 | CDAE | null | CC1(C)C[C@@H]1CN1CCCC[C@H]1CS(C)(=O)=O | true | CC(C)(C)CC1CCCCC1CC1CC1(C)C | C1CCN(CC2CC2)CC1 | 259.415 | 70.8108 | 1.9316 | 3 | 0 |
CCN1CCN([C@@]2(C(=O)O)CCCC23CCC3)CC1 | 2,345,828,450 | ZZYCWAJNRRUMJS-OAHLLOKOSA-N | 266.385 | 1.802 | 0 | 10 | CDAE | null | CCN1CCN([C@@]2(C(=O)O)CCCC23CCC3)CC1 | true | CCC1CCC(C2(C(C)C)CCCC23CCC3)CC1 | C1CC(N2CCNCC2)C2(C1)CCC2 | 266.385 | 74.1888 | 1.8015 | 3 | 1 |
CC1(C)CN[C@H](CC(=O)N[C@@H]2CCC[C@H]2C(=O)O)C1 | 1,971,465,039 | VCZNVFKBHDGQCG-GMTAPVOTSA-N | 268.357 | 1.134 | 0 | 10 | CDAE | null | CC1(C)CN[C@H](CC(=O)N[C@@H]2CCC[C@H]2C(=O)O)C1 | true | CC(CC1CCC(C)(C)C1)CC1CCCC1C(C)C | O=C(CC1CCCN1)NC1CCCC1 | 268.357 | 71.7132 | 1.1341 | 3 | 3 |
C[C@H]1CN(Cc2cc(F)c(F)cc2N)CC[S@@]1=O | 2,258,853,114 | HAERWOGZOGWIGH-ASCAZGACSA-N | 274.336 | 1.5 | 0 | 10 | CDAE | null | C[C@H]1CN(Cc2cc(F)c(F)cc2N)CC[S@@]1=O | true | CC1CCC(CC2CC(C)C(C)CC2C)CC1C | O=S1CCN(Cc2ccccc2)CC1 | 274.336 | 68.5188 | 1.4998 | 3 | 1 |
C[C@@H]1C[C@H](CNC[C@]23CCC[C@H]2CC(=O)N3)CCO1 | 2,130,727,364 | YONJJSWICINCON-GUIRCDHDSA-N | 266.385 | 1.45 | 0 | 10 | CDAE | null | C[C@@H]1C[C@H](CNC[C@]23CCC[C@H]2CC(=O)N3)CCO1 | true | CC1CCCC(CCCC23CCCC2CC(C)C3)C1 | O=C1CC2CCCC2(CNCC2CCOCC2)N1 | 266.385 | 73.8394 | 1.4499 | 3 | 2 |
CNCc1nc(CN(C)Cc2cnc(C)o2)cs1 | 2,319,947,545 | ASNICNUOWUPTRV-UHFFFAOYSA-N | 266.37 | 1.791 | 0 | 10 | CDAE | null | CNCc1nc(CN(C)Cc2cnc(C)o2)cs1 | true | CCCC1CCC(CC(C)CC2CCC(C)C2)C1 | c1ncc(CNCc2cscn2)o1 | 266.37 | 71.2887 | 1.79092 | 6 | 1 |
CO[C@@H](CN(C)C1CC(C(=O)O)C1)[C@H]1CCCOC1 | 2,093,892,865 | UDMRQXDHTAKTCP-WTIISPKJSA-N | 271.357 | 1.223 | 0 | 10 | CDAE | null | CO[C@@H](CN(C)C1CC(C(=O)O)C1)[C@H]1CCCOC1 | true | CCC(CC(C)C1CC(C(C)C)C1)C1CCCCC1 | C1COCC(CCNC2CCC2)C1 | 271.357 | 71.1178 | 1.223 | 4 | 1 |
CC[C@H](N[C@@H]1CCOC[C@@H]1C(F)(F)F)[C@H](C)N | 1,916,545,050 | OMGPNTNYULYKRH-AATLWQCWSA-N | 254.296 | 1.669 | 0 | 10 | CDAE | null | CC[C@H](N[C@@H]1CCOC[C@@H]1C(F)(F)F)[C@H](C)N | true | CCC(CC1CCCCC1C(C)(C)C)C(C)C | C1CCOCC1 | 254.296 | 59.6331 | 1.6692 | 3 | 2 |
CN(CC(F)(F)CO)C(=O)[C@@H]1C[C@@H]2CSC[C@@H](C2)C1 | 2,228,456,585 | AJKNNFUNECDJPY-JGPRNRPPSA-N | 293.379 | 1.852 | 0 | 10 | CDAE | null | CN(CC(F)(F)CO)C(=O)[C@@H]1C[C@@H]2CSC[C@@H](C2)C1 | true | CCC(C)(C)CC(C)C(C)C1CC2CCCC(C2)C1 | C1CC2CSCC(C1)C2 | 293.379 | 71.3158 | 1.8517 | 3 | 1 |
N=C(N)[C@H]1CN(Cc2csc([C@H]3CCCO3)n2)CCO1 | 2,169,825,827 | LFPNXTOARSEQKV-GHMZBOCLSA-N | 296.396 | 1.131 | 0 | 10 | CDAE | null | N=C(N)[C@H]1CN(Cc2csc([C@H]3CCCO3)n2)CCO1 | true | CC(C)C1CCCC(CC2CCC(C3CCCC3)C2)C1 | c1sc(C2CCCO2)nc1CN1CCOCC1 | 296.396 | 76.9721 | 1.13137 | 6 | 2 |
CN([C@@H]1CCCSC1)S(=O)(=O)c1cccc(O)n1 | 2,221,227,934 | LSGFMALZEOBTSO-SECBINFHSA-N | 288.394 | 1.303 | 0 | 10 | CDAE | null | CN([C@@H]1CCCSC1)S(=O)(=O)c1cccc(O)n1 | true | CC1CCCC(C(C)(C)C(C)C2CCCCC2)C1 | O=S(=O)(NC1CCCSC1)c1ccccn1 | 288.394 | 71.1976 | 1.3033 | 5 | 1 |
C[C@@H]1Cc2cc(OCCO[C@H]3CCNC3)ccc2O1 | 2,142,088,325 | WIJUCEMCJSMLSD-RISCZKNCSA-N | 263.337 | 1.767 | 0 | 10 | CDAE | null | C[C@@H]1Cc2cc(OCCO[C@H]3CCNC3)ccc2O1 | true | CC1CC2CCC(CCCCC3CCCC3)CC2C1 | c1cc2c(cc1OCCOC1CCNC1)CCO2 | 263.337 | 72.9577 | 1.7673 | 4 | 1 |
Cn1nccc1[C@@H](N)[C@@H](O)c1cccc2c1ncn2C | 2,184,271,810 | MIZCMIIBOQCYFY-OCCSQVGLSA-N | 271.324 | 1.04 | 0 | 10 | CDAE | null | Cn1nccc1[C@@H](N)[C@@H](O)c1cccc2c1ncn2C | true | CC1CCCC1C(C)C(C)C1CCCC2C(C)CCC21 | c1cc(CCc2ccn[nH]2)c2nc[nH]c2c1 | 271.324 | 75.8102 | 1.0402 | 6 | 2 |
C[C@@H]1N(C)CC[C@@]1(O)[C@@H](N)c1cnc(C(F)(F)F)s1 | 1,924,367,797 | IJCBYNDTSJJSTA-HKPALBBZSA-N | 295.33 | 1.617 | 0 | 10 | CDAE | null | C[C@@H]1N(C)CC[C@@]1(O)[C@@H](N)c1cnc(C(F)(F)F)s1 | true | CC1CCC(C)(C(C)C2CCC(C(C)(C)C)C2)C1C | c1ncc(CC2CCNC2)s1 | 295.33 | 65.7032 | 1.6168 | 5 | 2 |
C[C@H](CC1CC1)N(C)C[C@@H]1C[C@@H]2NCCO[C@@H]2C1 | 2,079,198,809 | FROYHWXYQRJZQH-REBRKWNGSA-N | 252.402 | 1.874 | 0 | 10 | CDAE | null | C[C@H](CC1CC1)N(C)C[C@@H]1C[C@@H]2NCCO[C@@H]2C1 | true | CC(CC1CC1)C(C)CC1CC2CCCCC2C1 | C(CC1CC1)NCC1CC2NCCOC2C1 | 252.402 | 73.6877 | 1.8738 | 3 | 1 |
CC1(C)CN(C(=O)[C@@H]2OCC[C@@H]2C(F)(F)F)CCCN1 | 2,240,521,215 | JNIWPUCLUXTPBI-VHSXEESVSA-N | 294.317 | 1.554 | 0 | 10 | CDAE | null | CC1(C)CN(C(=O)[C@@H]2OCC[C@@H]2C(F)(F)F)CCCN1 | true | CC(C1CCCCC(C)(C)C1)C1CCCC1C(C)(C)C | O=C(C1CCCO1)N1CCCNCC1 | 294.317 | 67.1807 | 1.5543 | 3 | 1 |
CC1(C)CN(Cc2ccco2)[C@H](CC(=O)O)CN1 | 214,889,883 | NULYKVQODODUCM-SNVBAGLBSA-N | 252.314 | 1.307 | 0 | 10 | CDAE | null | CC1(C)CN(Cc2ccco2)[C@H](CC(=O)O)CN1 | true | CC(C)CC1CCC(C)(C)CC1CC1CCCC1 | c1coc(CN2CCNCC2)c1 | 252.314 | 67.2405 | 1.3067 | 4 | 2 |
COC(=O)[C@H](CN[C@H]1C[C@@H]2OCC[C@H]12)c1ccccc1 | 2,354,057,954 | VDAHMSUFSWXWFP-KBXIAJHMSA-N | 275.348 | 1.71 | 0 | 10 | CDAE | null | COC(=O)[C@H](CN[C@H]1C[C@@H]2OCC[C@H]12)c1ccccc1 | true | CCC(C)C(CCC1CC2CCCC21)C1CCCCC1 | c1ccc(CCNC2CC3OCCC23)cc1 | 275.348 | 75.4537 | 1.7102 | 4 | 1 |
CC[C@H](C(=O)N1C[C@H](O)[C@@H](O)[C@@H]1CF)c1ccccc1 | 2,205,607,551 | FNHXQTDVNMNCQF-XUXIUFHCSA-N | 281.327 | 1.082 | 0 | 10 | CDAE | null | CC[C@H](C(=O)N1C[C@H](O)[C@@H](O)[C@@H]1CF)c1ccccc1 | true | CCC(C1CCCCC1)C(C)C1CC(C)C(C)C1CC | O=C(Cc1ccccc1)N1CCCC1 | 281.327 | 72.9636 | 1.0823 | 3 | 2 |
CC[C@@H]1CN2CCC[C@@H]2CN1[C@@H]1C[C@@H]2CO[C@H]1C2 | 2,313,109,794 | ICSCVAXFTRJEBG-JARUQAPTSA-N | 250.386 | 1.722 | 0 | 10 | CDAE | null | CC[C@@H]1CN2CCC[C@@H]2CN1[C@@H]1C[C@@H]2CO[C@H]1C2 | true | CCC1CC2CCCC2CC1C1CC2CCC1C2 | C1CC2CN(C3CC4COC3C4)CCN2C1 | 250.386 | 71.632 | 1.7224 | 3 | 0 |
CN[C@@H]1CC[C@H](N(C)C[C@H]2CC[C@H]3C[C@H]2CO3)C1 | 2,254,471,452 | HXMTWVFAZCJDHW-SEBNEYGDSA-N | 252.402 | 1.874 | 0 | 10 | CDAE | null | CN[C@@H]1CC[C@H](N(C)C[C@H]2CC[C@H]3C[C@H]2CO3)C1 | true | CCC1CCC(C(C)CC2CCC3CCC2C3)C1 | C1CCC(NCC2CCC3CC2CO3)C1 | 252.402 | 73.6877 | 1.8738 | 3 | 1 |
CC1(C)CCC(=O)N1C[C@H](N)[C@@H]1C[C@H]2CCO[C@@H]21 | 2,083,369,985 | OADAPJFSESBRIL-BLFANLJRSA-N | 252.358 | 1.14 | 0 | 10 | CDAE | null | CC1(C)CCC(=O)N1C[C@H](N)[C@@H]1C[C@H]2CCO[C@@H]21 | true | CC(CC1C(C)CCC1(C)C)C1CC2CCCC21 | O=C1CCCN1CCC1CC2CCOC21 | 252.358 | 68.9554 | 1.1397 | 3 | 1 |
CCc1cc([C@H](O)[C@@H](N)C[C@@H]2CC[C@H]2OC)n(C)n1 | 2,333,740,666 | PEUODNHTQBODAT-BNQQVVLKSA-N | 267.373 | 1.158 | 0 | 10 | CDAE | null | CCc1cc([C@H](O)[C@@H](N)C[C@@H]2CC[C@H]2OC)n(C)n1 | true | CCC1CC(C)C(C(C)C(C)CC2CCC2CC)C1 | c1cc(CCCC2CCC2)[nH]n1 | 267.373 | 73.6592 | 1.1583 | 5 | 2 |
C[C@H](NC(=O)c1cc(F)c(F)cc1N)c1nncn1C | 50,416,762 | RKVFODOLEPQWFY-LURJTMIESA-N | 281.266 | 1.167 | 0 | 10 | CDAE | null | C[C@H](NC(=O)c1cc(F)c(F)cc1N)c1nncn1C | true | CC1CC(C)C(C(C)CC(C)C2CCCC2C)CC1C | O=C(NCc1nnc[nH]1)c1ccccc1 | 281.266 | 67.6546 | 1.1665 | 5 | 2 |
C[C@H]1COC(C)(C)CN1[C@]1(C(=O)O)CC[C@H]2C[C@H]21 | 2,322,313,024 | CDQBZMPRJHMSJY-KZWBYHQPSA-N | 253.342 | 1.739 | 0 | 10 | CDAE | null | C[C@H]1COC(C)(C)CN1[C@]1(C(=O)O)CC[C@H]2C[C@H]21 | true | CC1CCC(C)(C)CC1C1(C(C)C)CCC2CC21 | C1CN(C2CCC3CC32)CCO1 | 253.342 | 67.3968 | 1.739 | 3 | 1 |
N[C@@H](CCN1CCO[C@H]([C@H]2CCCCO2)C1)C1CC1 | 2,115,125,890 | RNSDWTAUYXNBBL-ZNMIVQPWSA-N | 268.401 | 1.384 | 0 | 10 | CDAE | null | N[C@@H](CCN1CCO[C@H]([C@H]2CCCCO2)C1)C1CC1 | true | CC(CCC1CCCC(C2CCCCC2)C1)C1CC1 | C1CCC(C2CN(CCCC3CC3)CCO2)OC1 | 268.401 | 75.0874 | 1.3837 | 4 | 1 |
CN(CCN1CC(C)(C)OC1=O)C[C@H]1[C@H]2OCC[C@H]12 | 1,879,355,650 | LBSYHOPKRCAJSC-UTUOFQBUSA-N | 268.357 | 1.184 | 0 | 10 | CDAE | null | CN(CCN1CC(C)(C)OC1=O)C[C@@H]1[C@H]2CCO[C@@H]21 | false | CC(CCC1CC(C)(C)CC1C)CC1C2CCCC21 | O=C1OCCN1CCNCC1C2CCOC21 | 268.357 | 70.967 | 1.1839 | 4 | 0 |
CCOC1CCC(O)(C(=O)c2cnnn2C2CC2)CC1 | 2,153,906,034 | XVUKGPHTGHUWPY-UHFFFAOYSA-N | 279.34 | 1.506 | 0 | 10 | CDAE | null | CCOC1CCC(O)(C(=O)c2cnnn2C2CC2)CC1 | true | CCCC1CCC(C)(C(C)C2CCCC2C2CC2)CC1 | O=C(c1cnnn1C1CC1)C1CCCCC1 | 279.34 | 71.4553 | 1.5059 | 6 | 1 |
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