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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
COc1ncc(NC(=O)c2cc(-n3ccnc3)ccn2)cn1 | 1,889,525,085 | BXLOUGWHAPDFQV-UHFFFAOYSA-N | 296.29 | 1.318 | 0 | 10 | CDAE | null | COc1ncc(NC(=O)c2cc(-n3ccnc3)ccn2)cn1 | true | CCC1CCC(CC(C)C2CCCC(C3CCCC3)C2)CC1 | O=C(Nc1cncnc1)c1cc(-n2ccnc2)ccn1 | 296.29 | 77.8962 | 1.3182 | 7 | 1 |
Nc1cn(-c2cnc(Cl)cc2F)nc1C1CNC1 | 2,070,734,531 | DQPVDFSFBVKCLL-UHFFFAOYSA-N | 267.695 | 1.329 | 0 | 10 | CDAE | null | Nc1cn(-c2cnc(Cl)cc2F)nc1C1CNC1 | true | CC1CCC(C2CC(C)C(C3CCC3)C2)C(C)C1 | c1cncc(-n2ccc(C3CNC3)n2)c1 | 267.695 | 66.3501 | 1.3288 | 5 | 2 |
C[C@@H]1CN[C@@H](C(=O)N[C@@H]2CCC3(CCCCC3)C2)CN1 | 1,915,902,150 | LHQNJRIXPBWLKR-MGPQQGTHSA-N | 279.428 | 1.556 | 0 | 10 | CDAE | null | C[C@@H]1CN[C@@H](C(=O)N[C@@H]2CCC3(CCCCC3)C2)CN1 | true | CC1CCC(C(C)CC2CCC3(CCCCC3)C2)CC1 | O=C(NC1CCC2(CCCCC2)C1)C1CNCCN1 | 279.428 | 80.5551 | 1.5555 | 3 | 3 |
COC(C)(C)[C@@H](O)C(=O)c1ncnc2sccc12 | 2,063,888,628 | UFVLNRCOEZQOCQ-JTQLQIEISA-N | 266.322 | 1.66 | 0 | 10 | CDAE | null | COC(C)(C)[C@@H](O)C(=O)c1ncnc2sccc12 | true | CCC(C)(C)C(C)C(C)C1CCCC2CCCC21 | c1ncc2ccsc2n1 | 266.322 | 68.8403 | 1.6599 | 6 | 1 |
N[C@@H]1C[C@H]2CC[C@H]1N(c1cc(C(=O)O)nc(Cl)n1)C2 | 2,106,530,917 | LQENQLGIUJOUCT-ZXFLCMHBSA-N | 282.731 | 1.144 | 0 | 10 | CDAE | null | N[C@@H]1C[C@H]2CC[C@H]1N(c1cc(C(=O)O)nc(Cl)n1)C2 | true | CC1CC(C(C)C)CC(C2CC3CCC2C(C)C3)C1 | c1cc(N2CC3CCC2CC3)ncn1 | 282.731 | 70.4517 | 1.1442 | 5 | 2 |
CC(C)[C@H](O)[C@@H](C)NC(=O)CCC1CCNCC1 | 1,971,015,433 | XEDIMQBNHVWLDJ-RISCZKNCSA-N | 256.39 | 1.288 | 0 | 10 | CDAE | null | CC(C)[C@H](O)[C@@H](C)NC(=O)CCC1CCNCC1 | true | CC(CCC1CCCCC1)CC(C)C(C)C(C)C | C1CCNCC1 | 256.39 | 73.2772 | 1.2878 | 3 | 3 |
CCC[C@@H](C)CNC(=O)N[C@@H]1C[C@H]2[C@@H](C1)[C@@H]2C(=O)O | 2,129,823,121 | ZIXQLONUHTVOPM-RMPHRYRLSA-N | 268.357 | 1.831 | 0 | 10 | CDAE | null | CCC[C@@H](C)CNC(=O)N[C@H]1C[C@@H]2[C@H](C1)[C@H]2C(=O)O | false | CCCC(C)CCC(C)CC1CC2C(C1)C2C(C)C | C1CC2CC2C1 | 268.357 | 71.7342 | 1.831 | 2 | 3 |
CN[C@@](CO)(CN(C)[C@H]1CCC12CC(F)(F)C2)C1CC1 | 2,239,244,108 | LKLGAGPIGJDCNQ-GXTWGEPZSA-N | 288.382 | 1.857 | 0 | 10 | CDAE | null | CN[C@@](CO)(CN(C)[C@H]1CCC12CC(F)(F)C2)C1CC1 | true | CCC(CC)(CC(C)C1CCC12CC(C)(C)C2)C1CC1 | C1CC2(C1)CCC2NCCC1CC1 | 288.382 | 73.8665 | 1.8566 | 3 | 2 |
Cc1nc(C(=O)O)cnc1OC[C@H]1CCNC[C@H]1C | 2,129,659,116 | QERBCVXMCYHCHG-PSASIEDQSA-N | 265.313 | 1.108 | 0 | 10 | CDAE | null | Cc1nc(C(=O)O)cnc1OC[C@H]1CCNC[C@H]1C | true | CC(C)C1CCC(CCC2CCCCC2C)C(C)C1 | c1cnc(OCC2CCNCC2)cn1 | 265.313 | 69.364 | 1.10762 | 5 | 2 |
COc1c(NC(=O)N[C@H]2[C@H]3CCC[C@H]32)cccc1C(N)=O | 570,380,681 | HAIRMTVAWMHREA-BZBKMWRSSA-N | 289.335 | 1.714 | 0 | 10 | CDAE | null | COc1c(NC(=O)N[C@@H]2[C@@H]3CCC[C@@H]32)cccc1C(N)=O | false | CCC1C(CC(C)CC2C3CCCC32)CCCC1C(C)C | O=C(Nc1ccccc1)NC1C2CCCC21 | 289.335 | 78.2853 | 1.7141 | 3 | 3 |
CCCN[C@H](C1=COCC1)[C@]1(O)CCOC[C@H]1C | 2,031,348,526 | YZLPCUTZSDTAPR-BNOWGMLFSA-N | 255.358 | 1.446 | 0 | 10 | CDAE | null | CCCN[C@H](C1=COCC1)[C@]1(O)CCOC[C@H]1C | true | CCCCC(C1CCCC1)C1(C)CCCCC1C | C1=C(CC2CCOCC2)CCO1 | 255.358 | 70.2835 | 1.4463 | 4 | 2 |
CC[C@@H]1N[C@H](CC)N(C2C[C@H]3[C@H](C2)[C@H]2CC[C@H]3O2)C1=O | 2,174,517,329 | RWAWOVORSZGCGE-VMCMIOBHSA-N | 278.396 | 1.889 | 0 | 10 | CDAE | null | CC[C@@H]1N[C@H](CC)N(C2C[C@H]3[C@H](C2)[C@H]2CC[C@H]3O2)C1=O | true | CCC1CC(CC)C(C2CC3C4CCC(C4)C3C2)C1C | O=C1CNCN1C1CC2C3CCC(O3)C2C1 | 278.396 | 76.0367 | 1.8889 | 3 | 1 |
C[C@@]1(c2ccncc2Br)CCN[C@H]1CO | 1,909,996,601 | HEENJAROFXVOOK-QWRGUYRKSA-N | 271.158 | 1.456 | 0 | 10 | CDAE | null | C[C@@]1(c2ccncc2Br)CCN[C@H]1CO | true | CCC1CCCC1(C)C1CCCCC1C | c1cc(C2CCNC2)ccn1 | 271.158 | 62.7825 | 1.456 | 3 | 2 |
N[C@@H]1COCC[C@H]1C(=O)N1[C@H]2CC[C@H](C2)[C@@H]1C(F)(F)F | 2,355,512,092 | MLKFRNQBQLQZLE-RCZSTQMZSA-N | 292.301 | 1.292 | 0 | 10 | CDAE | null | N[C@@H]1COCC[C@H]1C(=O)N1[C@H]2CC[C@H](C2)[C@@H]1C(F)(F)F | true | CC1CCCCC1C(C)C1C2CCC(C2)C1C(C)(C)C | O=C(C1CCOCC1)N1CC2CCC1C2 | 292.301 | 64.7194 | 1.292 | 3 | 1 |
NCc1ccc(S(=O)(=O)NCC2(O)CCCCC2)cc1 | 722,257,425 | QLQQWYRVUOKPGI-UHFFFAOYSA-N | 298.408 | 1.119 | 0 | 10 | CDAE | null | NCc1ccc(S(=O)(=O)NCC2(O)CCCCC2)cc1 | true | CCC1CCC(C(C)(C)CCC2(C)CCCCC2)CC1 | O=S(=O)(NCC1CCCCC1)c1ccccc1 | 298.408 | 77.5567 | 1.1188 | 4 | 3 |
CSCCCOC(=O)c1cnc(C2(N)CCC2)[nH]1 | 2,259,443,995 | NYWWIGCYJKILGL-UHFFFAOYSA-N | 269.37 | 1.658 | 0 | 10 | CDAE | null | CSCCCOC(=O)c1cnc(C2(N)CCC2)[nH]1 | true | CCCCCCC(C)C1CCC(C2(C)CCC2)C1 | c1c[nH]c(C2CCC2)n1 | 269.37 | 71.5856 | 1.6575 | 5 | 2 |
CO[C@H](C)[C@H](OCCN)c1ccc(-n2cncn2)cc1 | 2,295,016,553 | MQZNGVDBFSIDBS-RISCZKNCSA-N | 276.34 | 1.319 | 0 | 10 | CDAE | null | CO[C@H](C)[C@H](OCCN)c1ccc(-n2cncn2)cc1 | true | CCCCC(C(C)CC)C1CCC(C2CCCC2)CC1 | c1ccc(-n2cncn2)cc1 | 276.34 | 75.5774 | 1.3186 | 6 | 1 |
CCN(CC)c1nc(=NC)nc(N(C)[C@H](C)C(F)F)[nH]1 | 2,178,785,293 | LWTMAMGFWUDODB-MRVPVSSYSA-N | 288.346 | 1.271 | 0 | 10 | CDAE | null | CCN(CC)c1nc(=NC)nc(N(C)[C@H](C)C(F)F)[nH]1 | true | CCC1CC(C(CC)CC)CC(C(C)C(C)C(C)C)C1 | N=c1nc[nH]cn1 | 288.346 | 75.2997 | 1.2712 | 5 | 1 |
C1C[C@@H]2CN[C@H](CN3CCC[C@@H]4OCC[C@H]4C3)[C@H]2C1 | 2,095,540,730 | MWTREETUZJOFSA-CWVYHPPDSA-N | 264.413 | 1.875 | 0 | 10 | CDAE | null | C1C[C@@H]2CN[C@H](CN3CCC[C@@H]4OCC[C@H]4C3)[C@H]2C1 | true | C1CC(CC2CCC3CCCC32)CC2CCCC2C1 | C1CC2CNC(CN3CCCC4OCCC4C3)C2C1 | 264.413 | 76.1427 | 1.8754 | 3 | 1 |
CN(C(=O)CN[C@@H]1CCOC1)[C@H]1CCCC(C)(C)C1 | 2,272,544,901 | XSWWQEUYPNTSHL-OLZOCXBDSA-N | 268.401 | 1.792 | 0 | 10 | CDAE | null | CN(C(=O)CN[C@@H]1CCOC1)[C@H]1CCCC(C)(C)C1 | true | CC(CCC1CCCC1)C(C)C1CCCC(C)(C)C1 | O=C(CNC1CCOC1)NC1CCCCC1 | 268.401 | 76.0337 | 1.7921 | 3 | 1 |
O=C(NC1CCC2(CCCC2)CC1)[C@@H]1CCNO1 | 2,045,658,779 | WMJVMMNIEBYSJP-LBPRGKRZSA-N | 252.358 | 1.899 | 0 | 10 | CDAE | null | O=C(NC1CCC2(CCCC2)CC1)[C@@H]1CCNO1 | true | CC(CC1CCC2(CCCC2)CC1)C1CCCC1 | O=C(NC1CCC2(CCCC2)CC1)C1CCNO1 | 252.358 | 68.7924 | 1.8991 | 3 | 2 |
N[C@@H]1CCC[C@@H](CCC(=O)N2CC3(CSC3)C2)C1 | 2,084,672,642 | MSJMGGLSZXUSBR-NWDGAFQWSA-N | 268.426 | 1.86 | 0 | 10 | CDAE | null | N[C@@H]1CCC[C@@H](CCC(=O)N2CC3(CSC3)C2)C1 | true | CC1CCCC(CCC(C)C2CC3(CCC3)C2)C1 | O=C(CCC1CCCCC1)N1CC2(CSC2)C1 | 268.426 | 75.5054 | 1.8595 | 3 | 1 |
CC1(C)CO[C@@H](COCc2cnn3c2CCC3)CN1 | 2,111,483,310 | PAXMXHQZGOWCDE-GFCCVEGCSA-N | 265.357 | 1.113 | 0 | 10 | CDAE | null | CC1(C)CO[C@@H](COCc2cnn3c2CCC3)CN1 | true | CC1(C)CCC(CCCC2CCC3CCCC23)CC1 | c1nn2c(c1COCC1CNCCO1)CCC2 | 265.357 | 72.0257 | 1.1129 | 5 | 1 |
CO[C@@H]1CCC[C@@H](C(=O)N(C)CC2CC(O)C2)C1 | 349,201,390 | KFIIXDBXSAXBOC-POOIEITISA-N | 255.358 | 1.421 | 0 | 10 | CDAE | null | CO[C@@H]1CCC[C@@H](C(=O)N(C)CC2CC(O)C2)C1 | true | CCC1CCCC(C(C)C(C)CC2CC(C)C2)C1 | O=C(NCC1CCC1)C1CCCCC1 | 255.358 | 69.1228 | 1.4209 | 3 | 1 |
c1nocc1CN1CCCC[C@H](N2CCOCC2)C1 | 2,139,830,767 | CYABGCROXBDUFB-AWEZNQCLSA-N | 265.357 | 1.361 | 0 | 10 | CDAE | null | c1nocc1CN1CCCC[C@H](N2CCOCC2)C1 | true | C1CCC(C2CCCCC(CC3CCCC3)C2)CC1 | c1nocc1CN1CCCCC(N2CCOCC2)C1 | 265.357 | 71.811 | 1.3613 | 5 | 0 |
CN[C@H](CCCC(C)(F)F)C1(O)CC(C(=O)OC)C1 | 2,092,063,180 | VSMXJGKCYOJUNX-RUETXSTFSA-N | 279.327 | 1.714 | 0 | 10 | CDAE | null | CN[C@H](CCCC(C)(F)F)C1(O)CC(C(=O)OC)C1 | true | CCC(C)C1CC(C)(C(CC)CCCC(C)(C)C)C1 | C1CCC1 | 279.327 | 67.0095 | 1.714 | 4 | 2 |
CC(=O)NCCCN[C@]1(CO)C[C@H](C)CC(C)(C)C1 | 305,267,718 | ZFWYVJOGTQEWGA-IUODEOHRSA-N | 270.417 | 1.68 | 0 | 10 | CDAE | null | CC(=O)NCCCN[C@]1(CO)C[C@H](C)CC(C)(C)C1 | true | CCC1(CCCCCC(C)C)CC(C)CC(C)(C)C1 | C1CCCCC1 | 270.417 | 77.9162 | 1.6795 | 3 | 3 |
CCO[C@@]1(C(=O)c2ccc(OC)nc2OC)CCOC1 | 2,203,179,943 | KRRPGQYHRLKGCG-AWEZNQCLSA-N | 281.308 | 1.477 | 0 | 10 | CDAE | null | CCO[C@@]1(C(=O)c2ccc(OC)nc2OC)CCOC1 | true | CCCC1(C(C)C2CCC(CC)CC2CC)CCCC1 | O=C(c1cccnc1)C1CCOC1 | 281.308 | 71.4645 | 1.4771 | 6 | 0 |
O=C(NC1(C(=O)O)CC2(CC(F)C2)C1)[C@H]1CC[C@H](F)C1 | 2,289,200,837 | XARWEXKMNQCOQD-BUXBGVOQSA-N | 287.306 | 1.976 | 0 | 10 | CDAE | null | O=C(NC1(C(=O)O)CC2(CC(F)C2)C1)[C@H]1CC[C@H](F)C1 | true | CC1CCC(C(C)CC2(C(C)C)CC3(CC(C)C3)C2)C1 | O=C(NC1CC2(CCC2)C1)C1CCCC1 | 287.306 | 66.5435 | 1.9763 | 2 | 2 |
C[C@@H]1CN([C@H](C)c2cnc3sccn23)C[C@@H]1CN | 2,038,274,328 | WRJZPQFOOAOCCA-MXWKQRLJSA-N | 264.398 | 1.983 | 0 | 10 | CDAE | null | C[C@@H]1CN([C@H](C)c2cnc3sccn23)C[C@@H]1CN | true | CCC1CC(C(C)C2CCC3CCCC32)CC1C | c1cn2c(CN3CCCC3)cnc2s1 | 264.398 | 74.7654 | 1.9834 | 5 | 1 |
CC[C@H]1CC[C@H](C(=O)N[C@H]2CCO[C@@H](C(=O)O)C2)CC1 | 2,194,362,260 | NISATPIDXMHXGL-ZDEQEGDKSA-N | 283.368 | 1.951 | 0 | 10 | CDAE | null | CC[C@H]1CC[C@H](C(=O)N[C@H]2CCO[C@@H](C(=O)O)C2)CC1 | true | CCC1CCC(C(C)CC2CCCC(C(C)C)C2)CC1 | O=C(NC1CCOCC1)C1CCCCC1 | 283.368 | 74.2795 | 1.9512 | 3 | 2 |
CCN[C@](CSc1ncnn1C)(C(=O)OCC)C1CC1 | 228,092,189 | JBHVPPVVKGBLNC-ZDUSSCGKSA-N | 298.412 | 1.229 | 0 | 10 | CDAE | null | CCN[C@](CSc1ncnn1C)(C(=O)OCC)C1CC1 | true | CCCC(C)C(CCC)(CCC1CCCC1C)C1CC1 | c1n[nH]c(SCCC2CC2)n1 | 298.412 | 77.4917 | 1.2286 | 7 | 1 |
COCc1sncc1[C@H](N)c1cc(C)nnc1C | 2,034,205,356 | DXESIFYZZZBYLJ-GFCCVEGCSA-N | 264.354 | 1.744 | 0 | 10 | CDAE | null | COCc1sncc1[C@H](N)c1cc(C)nnc1C | true | CCCC1CCCC1C(C)C1CC(C)CCC1C | c1cc(Cc2cnsc2)cnn1 | 264.354 | 70.3634 | 1.74444 | 6 | 1 |
C[C@]12CO[C@H](C1)[C@@H](NCc1nccn1C(F)F)C2 | 2,313,112,600 | QWNLCISEWYHSHQ-YGOYTEALSA-N | 257.284 | 1.935 | 0 | 10 | CDAE | null | C[C@]12CO[C@H](C1)[C@@H](NCc1nccn1C(F)F)C2 | true | CC(C)C1CCCC1CCC1CC2(C)CCC1C2 | c1c[nH]c(CNC2CC3COC2C3)n1 | 257.284 | 61.1887 | 1.9353 | 4 | 1 |
Cc1nc(C(=O)N2C[C@H](N)C[C@H]2C(C)C)c(C)s1 | 2,028,470,219 | YRVPFSRPGREXLT-MNOVXSKESA-N | 267.398 | 1.958 | 0 | 10 | CDAE | null | Cc1nc(C(=O)N2C[C@H](N)C[C@H]2C(C)C)c(C)s1 | true | CC1CC(C)C(C(C)C2CC(C)CC2C(C)C)C1 | O=C(c1cscn1)N1CCCC1 | 267.398 | 73.8429 | 1.95774 | 4 | 1 |
C[C@H](Oc1cccnc1)C(=O)N1CCOCC[C@@H]1C | 362,234,064 | CTWSUTKHUYGAQR-RYUDHWBXSA-N | 264.325 | 1.486 | 0 | 10 | CDAE | null | C[C@H](Oc1cccnc1)C(=O)N1CCOCC[C@@H]1C | true | CC(CC1CCCCC1)C(C)C1CCCCCC1C | O=C(COc1cccnc1)N1CCCOCC1 | 264.325 | 70.938 | 1.4863 | 4 | 0 |
CS(=O)(=O)[C@H]1C[C@H](N[C@@H]2CC[C@H]3COCC[C@@H]3C2)C1 | 723,614,214 | UZSJAMDUFONZMM-XVIXHAIJSA-N | 287.425 | 1.357 | 0 | 10 | CDAE | null | CS(=O)(=O)[C@H]1C[C@H](N[C@@H]2CC[C@H]3COCC[C@@H]3C2)C1 | true | CC(C)(C)C1CC(CC2CCC3CCCCC3C2)C1 | C1CC(NC2CCC3COCCC3C2)C1 | 287.425 | 74.8445 | 1.3568 | 4 | 1 |
Cc1cccc(N)c1C(=O)N[C@H]1CCN(C2CC2)C1=O | 708,621,955 | KJLKSTCVHYKMHL-LBPRGKRZSA-N | 273.336 | 1.07 | 0 | 10 | CDAE | null | Cc1cccc(N)c1C(=O)N[C@H]1CCN(C2CC2)C1=O | true | CC1CCCC(C)C1C(C)CC1CCC(C2CC2)C1C | O=C(NC1CCN(C2CC2)C1=O)c1ccccc1 | 273.336 | 76.1976 | 1.07032 | 3 | 2 |
COCC1(N)CC(OC[C@@]23CC[C@@](C)(C2)OC3)C1 | 2,075,317,682 | VXTFFWJZZNKZKH-YIFLHPOLSA-N | 255.358 | 1.469 | 0 | 10 | CDAE | null | COCC1(N)CC(OC[C@@]23CC[C@@](C)(C2)OC3)C1 | true | CCCC1(C)CC(CCC23CCC(C)(CC2)C3)C1 | C1CC(OCC23CCC(C2)OC3)C1 | 255.358 | 68.4094 | 1.4685 | 4 | 1 |
CC1(C)CN[C@H](C(=O)N2CC(C)(C)C[C@H]2C(=O)O)C1 | 1,912,616,984 | HMFKQBRLVDILJI-UWVGGRQHSA-N | 268.357 | 1.086 | 0 | 10 | CDAE | null | CC1(C)CN[C@H](C(=O)N2CC(C)(C)C[C@H]2C(=O)O)C1 | true | CC(C)C1CC(C)(C)CC1C(C)C1CCC(C)(C)C1 | O=C(C1CCCN1)N1CCCC1 | 268.357 | 71.7235 | 1.0862 | 3 | 2 |
CC(C)(C)NC(=O)C1CN(C[C@H]2[C@@H]3CCOC[C@@H]32)C1 | 2,331,270,299 | UPGPWRXREYZNCE-AVGNSLFASA-N | 266.385 | 1.115 | 0 | 10 | CDAE | null | CC(C)(C)NC(=O)C1CN(C[C@H]2[C@@H]3CCOC[C@@H]32)C1 | true | CC(CC(C)(C)C)C1CC(CC2C3CCCCC32)C1 | C1CN(CC2C3CCOCC32)C1 | 266.385 | 73.7317 | 1.1154 | 3 | 1 |
CCCn1nccc1[C@H]1[C@@H](CO)CCCN1CCOC | 2,151,396,852 | LUBHGWBEKICOQI-UKRRQHHQSA-N | 281.4 | 1.685 | 0 | 10 | CDAE | null | CCCn1nccc1[C@H]1[C@@H](CO)CCCN1CCOC | true | CCCCC1CCCC(CC)C1C1CCCC1CCC | c1cc(C2CCCCN2)[nH]n1 | 281.4 | 78.5178 | 1.6849 | 5 | 1 |
C[C@]12CCO[C@@H]1[C@@](NCc1cccs1)(C(=O)O)C2 | 2,036,585,141 | CHBRELJHBVUHLT-CYZMBNFOSA-N | 267.35 | 1.86 | 0 | 10 | CDAE | null | C[C@]12CCO[C@@H]1[C@@](NCc1cccs1)(C(=O)O)C2 | true | CC(C)C1(CCC2CCCC2)CC2(C)CCCC21 | c1csc(CNC2CC3CCOC32)c1 | 267.35 | 68.6065 | 1.86 | 4 | 2 |
c1cn(CCCCN2CCOC[C@H]2CNC2CC2)cn1 | 2,169,687,352 | XNALUGSTHSSMEU-OAHLLOKOSA-N | 278.4 | 1.116 | 0 | 10 | CDAE | null | c1cn(CCCCN2CCOC[C@H]2CNC2CC2)cn1 | true | C1CCC(CCCCC2CCCCC2CCC2CC2)C1 | c1cn(CCCCN2CCOCC2CNC2CC2)cn1 | 278.4 | 78.6657 | 1.1161 | 5 | 1 |
CCN[C@@H](c1cn(C)nn1)[C@H]1CC[C@@H]2C[C@H]1CO2 | 2,312,736,195 | GYTLLZZGTMTTDM-SRRSOLGSSA-N | 250.346 | 1.281 | 0 | 10 | CDAE | null | CCN[C@@H](c1cn(C)nn1)[C@H]1CC[C@@H]2C[C@H]1CO2 | true | CCCC(C1CCC(C)C1)C1CCC2CCC1C2 | c1[nH]nnc1CC1CCC2CC1CO2 | 250.346 | 67.9917 | 1.2808 | 5 | 1 |
CCCN(CCCCOC)S(=O)(=O)CCC | 1,975,480,989 | YQIXKMCYCMVASL-UHFFFAOYSA-N | 251.392 | 1.865 | 0 | 10 | CDAE | null | CCCN(CCCCOC)S(=O)(=O)CCC | true | CCCCCCC(CCC)C(C)(C)CCC | 251.392 | 67.0518 | 1.8648 | 3 | 0 | |
NC(=O)c1ccc(C(=O)NC[C@@H]2C[C@@H]2c2ccccc2)cn1 | 111,050,940 | PEZNQOBFQNFFGF-UONOGXRCSA-N | 295.342 | 1.714 | 0 | 10 | CDAE | null | NC(=O)c1ccc(C(=O)NC[C@@H]2C[C@@H]2c2ccccc2)cn1 | true | CC(C)C1CCC(C(C)CCC2CC2C2CCCCC2)CC1 | O=C(NCC1CC1c1ccccc1)c1cccnc1 | 295.342 | 82.3781 | 1.714 | 3 | 2 |
O=C(NCC[C@@H]1CCCC1(F)F)NC1(C(=O)O)CC1 | 1,650,016,803 | LFQGANAZTOZOKC-QMMMGPOBSA-N | 276.283 | 1.728 | 0 | 10 | CDAE | null | O=C(NCC[C@@H]1CCCC1(F)F)NC1(C(=O)O)CC1 | true | CC(CCCC1CCCC1(C)C)CC1(C(C)C)CC1 | O=C(NCCC1CCCC1)NC1CC1 | 276.283 | 63.0402 | 1.7283 | 2 | 3 |
COC[C@H]1[C@H]2CN(c3cc(C)ncc3C(=N)N)CC[C@H]21 | 2,149,557,836 | PCQKWCXTYMQTDM-KGYLQXTDSA-N | 274.368 | 1.393 | 0 | 10 | CDAE | null | COC[C@@H]1[C@@H]2CCN(c3cc(C)ncc3C(=N)N)C[C@@H]21 | false | CCCC1C2CCC(C3CC(C)CCC3C(C)C)CC12 | c1cc(N2CCC3CC3C2)ccn1 | 274.368 | 79.1661 | 1.39279 | 4 | 2 |
C1CN[C@@H]2CN(C[C@@H]3CCCOCC3)CC[C@@H]2C1 | 2,261,403,303 | QQGFPJMPRPYHJP-QLFBSQMISA-N | 252.402 | 1.877 | 0 | 10 | CDAE | null | C1COCC[C@H](CN2CC[C@@H]3CCCN[C@@H]3C2)C1 | false | C1CCCC(CC2CCC3CCCCC3C2)CC1 | C1COCCC(CN2CCC3CCCNC3C2)C1 | 252.402 | 73.7317 | 1.877 | 3 | 1 |
CN[C@](C)(CO)CCN(CC(C)C)[C@H]1CCCOC1 | 1,888,825,676 | YTRDAUDOULHSOE-GJZGRUSLSA-N | 272.433 | 1.484 | 0 | 10 | CDAE | null | CN[C@](C)(CO)CCN(CC(C)C)[C@H]1CCCOC1 | true | CCC(C)(CC)CCC(CC(C)C)C1CCCCC1 | C1CCOCC1 | 272.433 | 79.4195 | 1.4839 | 4 | 2 |
C[C@@H]1OCC[C@@H]1C(=O)N1C[C@@H](C(=O)O)CCC1(C)C | 1,970,725,111 | MIFFFVRCSYTTFG-DCAQKATOSA-N | 269.341 | 1.513 | 0 | 10 | CDAE | null | C[C@@H]1OCC[C@@H]1C(=O)N1C[C@@H](C(=O)O)CCC1(C)C | true | CC(C)C1CCC(C)(C)C(C(C)C2CCCC2C)C1 | O=C(C1CCOC1)N1CCCCC1 | 269.341 | 69.6728 | 1.5132 | 3 | 1 |
CO[C@@H](C)CCN[C@]1(C(=O)O)C[C@@H]2C[C@H]1C[C@@H]2OC | 2,351,291,154 | UDZRXIKKQHPPEM-CUOUOBHDSA-N | 271.357 | 1.269 | 0 | 10 | CDAE | null | CO[C@H]1C[C@@H]2C[C@H]1C[C@]2(NCC[C@H](C)OC)C(=O)O | false | CCC(C)CCCC1(C(C)C)CC2CC1CC2CC | C1CC2CCC1C2 | 271.357 | 71.0855 | 1.2693 | 4 | 2 |
Cn1nc(CNc2ccn(C)c(=O)c2)cc1C1CC1 | 2,126,781,131 | CODOWWWMPAAIIO-UHFFFAOYSA-N | 258.325 | 1.608 | 0 | 10 | CDAE | null | Cn1nc(CNc2ccn(C)c(=O)c2)cc1C1CC1 | true | CC1CCC(CCC2CC(C)C(C3CC3)C2)CC1C | O=c1cc(NCc2cc(C3CC3)[nH]n2)cc[nH]1 | 258.325 | 74.1927 | 1.6083 | 5 | 1 |
C[C@@H]1COC[C@@H]1C(=O)N1CCC[C@H](C)[C@H]1CCN | 705,218,527 | RSEBCPSHLLZXHY-QNWHQSFQSA-N | 254.374 | 1.245 | 0 | 10 | CDAE | null | C[C@@H]1COC[C@@H]1C(=O)N1CCC[C@H](C)[C@H]1CCN | true | CCCC1C(C)CCCC1C(C)C1CCCC1C | O=C(C1CCOC1)N1CCCCC1 | 254.374 | 71.0434 | 1.2448 | 3 | 1 |
Cc1[nH]nc2c1CN(C(=O)C=Cc1ccnn1C)CC2 | 2,183,716,162 | FSSSQOQIJXPIDA-UHFFFAOYSA-N | 271.324 | 1.05 | 0 | 10 | CDAE | null | Cc1[nH]nc2c1CN(C(=O)C=Cc1ccnn1C)CC2 | true | CC1CCCC1CCC(C)C1CCC2CCC(C)C2C1 | O=C(C=Cc1ccn[nH]1)N1CCc2n[nH]cc2C1 | 271.324 | 74.6877 | 1.04972 | 4 | 1 |
CCCc1nn(C)c(O[C@H]2CCC[C@@H]2CNC)c1N | 1,904,140,105 | GFDHQAFRVFDMFL-PWSUYJOCSA-N | 266.389 | 1.722 | 0 | 10 | CDAE | null | CCCc1nn(C)c(O[C@H]2CCC[C@@H]2CNC)c1N | true | CCCC1CCCC1CC1C(C)CC(CCC)C1C | c1cc(OC2CCCC2)[nH]n1 | 266.389 | 77.2991 | 1.7217 | 5 | 2 |
CCOC(=O)c1cc(N[C@H]2C[C@@H]3NCC[C@@H]32)ncc1N | 2,357,175,102 | PQOCQMZFCKBJQB-UWJYBYFXSA-N | 276.34 | 1.003 | 0 | 10 | CDAE | null | CCOC(=O)c1cc(N[C@H]2C[C@@H]3NCC[C@@H]32)ncc1N | true | CCCC(C)C1CC(CC2CC3CCCC32)CCC1C | c1ccc(NC2CC3NCCC32)nc1 | 276.34 | 76.5313 | 1.0028 | 6 | 3 |
CC[C@H]1CN(CC2(CN)CC(F)(F)C2)C[C@H](C)O1 | 2,029,772,420 | XPZHJHJJVISMGG-QWRGUYRKSA-N | 262.344 | 1.86 | 0 | 10 | CDAE | null | CC[C@H]1CN(CC2(CN)CC(F)(F)C2)C[C@H](C)O1 | true | CCC1CC(C)CC(CC2(CC)CC(C)(C)C2)C1 | C1CC(CN2CCOCC2)C1 | 262.344 | 66.7344 | 1.8599 | 3 | 1 |
C[C@@H]1CNC[C@@H](C)C1(O)CC1C[C@@H]2CC[C@H](C1)O2 | 2,060,940,921 | FBSWFDGGRWNOKW-DUJLVANISA-N | 253.386 | 1.941 | 0 | 10 | CDAE | null | C[C@@H]1CNC[C@@H](C)C1(O)CC1C[C@H]2CC[C@@H](C1)O2 | false | CC1CCCC(C)C1(C)CC1CC2CCC(C2)C1 | C1CC(CC2CC3CCC(C2)O3)CCN1 | 253.386 | 71.3835 | 1.9406 | 3 | 2 |
CCN(CC)CC[C@H](CO)N=c1ccnc(C2CC2)[nH]1 | 439,119,534 | NXCICMLRXIHCRH-CYBMUJFWSA-N | 278.4 | 1.281 | 0 | 10 | CDAE | null | CCN(CC)CC[C@H](CO)N=c1ccnc(C2CC2)[nH]1 | true | CCC(CC)CCC(CC)CC1CCCC(C2CC2)C1 | N=c1ccnc(C2CC2)[nH]1 | 278.4 | 79.4045 | 1.2806 | 4 | 2 |
C[C@H]1CNC[C@@H](C)CN([C@H](C)c2nccn2C)C1 | 2,061,200,058 | UJHTZROEBNUJON-FRRDWIJNSA-N | 250.39 | 1.659 | 0 | 10 | CDAE | null | C[C@@H]1CNC[C@H](C)CN([C@H](C)c2nccn2C)C1 | false | CC1CCCC(C)CC(C(C)C2CCCC2C)C1 | c1c[nH]c(CN2CCCNCCC2)n1 | 250.39 | 74.3937 | 1.6585 | 4 | 1 |
O=C(CNCc1ccccc1)N[C@@H]1CCC[C@@H](O)C1 | 692,530,353 | BVLGTKUONFIHHI-ZIAGYGMSSA-N | 262.353 | 1.196 | 0 | 10 | CDAE | null | O=C(CNCc1ccccc1)N[C@@H]1CCC[C@@H](O)C1 | true | CC(CCCC1CCCCC1)CC1CCCC(C)C1 | O=C(CNCc1ccccc1)NC1CCCCC1 | 262.353 | 74.5542 | 1.1959 | 3 | 3 |
COC(=O)c1ccccc1N1N=C[C@@H]2[C@@H](C1=O)C2(F)F | 601,947,058 | FBEUGEJJZWABEE-SCZZXKLOSA-N | 280.23 | 1.687 | 0 | 10 | CDAE | null | COC(=O)c1ccccc1N1N=C[C@@H]2[C@@H](C1=O)C2(F)F | true | CCC(C)C1CCCCC1C1CCC2C(C1C)C2(C)C | O=C1C2CC2C=NN1c1ccccc1 | 280.23 | 65.6865 | 1.6869 | 4 | 0 |
CC[C@@H](F)C(=O)N(C)C1CN(C(=O)[C@@H](C)CC(F)F)C1 | 1,432,441,769 | HQJFSSUQIKIPMY-WCBMZHEXSA-N | 294.317 | 1.695 | 0 | 10 | CDAE | null | CC[C@@H](F)C(=O)N(C)C1CN(C(=O)[C@@H](C)CC(F)F)C1 | true | CCC(C)C(C)C(C)C1CC(C(C)C(C)CC(C)C)C1 | C1CNC1 | 294.317 | 68.11 | 1.695 | 2 | 0 |
CC1(C(=O)NC/C=C\CNCc2cncs2)CC1 | 1,716,297,104 | WSONCDTVHJYWDJ-IHWYPQMZSA-N | 265.382 | 1.705 | 0 | 10 | CDAE | null | CC1(C(=O)NC/C=C\CNCc2cncs2)CC1 | true | CC(CCCCCCCC1CCCC1)C1(C)CC1 | O=C(NCC=CCNCc1cncs1)C1CC1 | 265.382 | 73.3114 | 1.7052 | 4 | 2 |
CSc1ccccc1S(=O)(=O)N[C@H](C)C(C)(C)O | 682,000,996 | JVTNYSWLCVBOIC-SECBINFHSA-N | 289.422 | 1.846 | 0 | 10 | CDAE | null | CSc1ccccc1S(=O)(=O)N[C@H](C)C(C)(C)O | true | CCC1CCCCC1C(C)(C)CC(C)C(C)(C)C | c1ccccc1 | 289.422 | 74.3043 | 1.8462 | 4 | 2 |
O=C(CC12CCC(CC1)N2)N1CCCO[C@@H]2CCC[C@H]21 | 2,170,161,194 | LGIRJNDHXGJTDS-MYMJJRTCSA-N | 278.396 | 1.831 | 0 | 10 | CDAE | null | O=C(CC12CCC(CC1)N2)N1CCCO[C@@H]2CCC[C@H]21 | true | CC(CC12CCC(CC1)C2)C1CCCCC2CCCC21 | O=C(CC12CCC(CC1)N2)N1CCCOC2CCCC21 | 278.396 | 76.4487 | 1.8311 | 3 | 1 |
Cc1oc(C(=O)O)cc1C(=O)N1C[C@@H](C)[C@@H](CCN)C1 | 2,162,722,406 | ULPUNFQNLJEZEP-SCZZXKLOSA-N | 280.324 | 1.343 | 0 | 10 | CDAE | null | Cc1oc(C(=O)O)cc1C(=O)N1C[C@H](CCN)[C@H](C)C1 | false | CCCC1CC(C(C)C2CC(C(C)C)CC2C)CC1C | O=C(c1ccoc1)N1CCCC1 | 280.324 | 72.6332 | 1.34312 | 4 | 2 |
CC[C@@]1(C(=O)N2CC[C@H](C(=O)OC)C2)CC1(F)F | 1,968,929,446 | MZZCFLCVCOQVIS-KWQFWETISA-N | 261.268 | 1.443 | 0 | 10 | CDAE | null | CC[C@@]1(C(=O)N2CC[C@H](C(=O)OC)C2)CC1(F)F | true | CCC(C)C1CCC(C(C)C2(CC)CC2(C)C)C1 | O=C(C1CC1)N1CCCC1 | 261.268 | 58.991 | 1.4433 | 3 | 0 |
CCN(C[C@@H]1CCOC1)C(=O)C[C@@H]1C[C@H](N)C12CCC2 | 2,175,039,506 | ISUKSDCITPALAO-IHRRRGAJSA-N | 280.412 | 1.779 | 0 | 10 | CDAE | null | CCN(C[C@@H]1CCOC1)C(=O)C[C@@H]1C[C@H](N)C12CCC2 | true | CCC(CC1CCCC1)C(C)CC1CC(C)C12CCC2 | O=C(CC1CCC12CCC2)NCC1CCOC1 | 280.412 | 78.1634 | 1.779 | 3 | 1 |
COc1c(N)cccc1C(=O)N1CCn2ccnc2C1 | 137,410,002 | QSZZFXCBTYIKSW-UHFFFAOYSA-N | 272.308 | 1.13 | 0 | 10 | CDAE | null | COc1c(N)cccc1C(=O)N1CCn2ccnc2C1 | true | CCC1C(C)CCCC1C(C)C1CCC2CCCC2C1 | O=C(c1ccccc1)N1CCn2ccnc2C1 | 272.308 | 74.3739 | 1.1299 | 5 | 1 |
CN(C[C@@H]1CCCO1)C(=O)[C@]12CCCNC[C@H]1C2 | 1,966,816,561 | OAEAEWIKQQVGSH-DYEKYZERSA-N | 252.358 | 1.014 | 0 | 10 | CDAE | null | CN(C[C@@H]1CCCO1)C(=O)[C@]12CCCNC[C@H]1C2 | true | CC(CC1CCCC1)C(C)C12CCCCCC1C2 | O=C(NCC1CCCO1)C12CCCNCC1C2 | 252.358 | 69.2547 | 1.0135 | 3 | 1 |
O=C(c1cc2c(s1)CCNC2)N1C[C@@H]2C[C@H]1[C@H]1C[C@@H]12 | 2,329,276,231 | WBFSFBYLKAJDJR-USZNOCQGSA-N | 274.389 | 1.874 | 0 | 10 | CDAE | null | O=C(c1cc2c(s1)CCNC2)N1C[C@@H]2C[C@H]1[C@H]1C[C@H]21 | false | CC(C1CC2CCCCC2C1)C1CC2CC1C1CC21 | O=C(c1cc2c(s1)CCNC2)N1CC2CC1C1CC21 | 274.389 | 74.2582 | 1.8742 | 3 | 1 |
NCC1(F)CC(C(=O)[C@@H]2CCO[C@@]3(CCSC3)C2)C1 | 2,104,744,348 | WHGXVBGJCLSDPS-UZRPSVAASA-N | 287.4 | 1.935 | 0 | 10 | CDAE | null | NCC1(F)CC(C(=O)[C@@H]2CCO[C@@]3(CCSC3)C2)C1 | true | CCC1(C)CC(C(C)C2CCCC3(CCCC3)C2)C1 | O=C(C1CCC1)C1CCOC2(CCSC2)C1 | 287.4 | 73.9734 | 1.9348 | 4 | 1 |
N[C@@H](C(=O)NC1CC2(CCOCC2)C1)c1cccs1 | 2,089,335,002 | QNLRSORHVLSTEZ-GFCCVEGCSA-N | 280.393 | 1.823 | 0 | 10 | CDAE | null | N[C@@H](C(=O)NC1CC2(CCOCC2)C1)c1cccs1 | true | CC(CC1CC2(CCCCC2)C1)C(C)C1CCCC1 | O=C(Cc1cccs1)NC1CC2(CCOCC2)C1 | 280.393 | 74.8981 | 1.8233 | 4 | 2 |
N[C@@H]1COCC[C@H]1C(=O)N[C@@H]1C[C@H]1c1ccccc1 | 2,125,073,755 | DEHZUOSRNRIYCJ-XJFOESAGSA-N | 260.337 | 1.023 | 0 | 10 | CDAE | null | N[C@@H]1COCC[C@H]1C(=O)N[C@@H]1C[C@H]1c1ccccc1 | true | CC1CCCCC1C(C)CC1CC1C1CCCCC1 | O=C(NC1CC1c1ccccc1)C1CCOCC1 | 260.337 | 72.6321 | 1.0225 | 3 | 2 |
O=C(O)C1([C@@]2(O)CCC3(CCC3)NC2)CCC(O)CC1 | 2,177,518,778 | KGGHPPCIDDXRHV-WDIPEOLASA-N | 283.368 | 1.03 | 0 | 10 | CDAE | null | O=C(O)C1([C@@]2(O)CCC3(CCC3)NC2)CCC(O)CC1 | true | CC1CCC(C(C)C)(C2(C)CCC3(CCC3)CC2)CC1 | C1CCC(C2CCC3(CCC3)NC2)CC1 | 283.368 | 73.3121 | 1.0295 | 4 | 4 |
O=C(N[C@H](CF)C(F)(F)F)[C@@H]1NC[C@@H]2CCC[C@H]21 | 2,065,428,829 | MTGGMAFUJFKCCW-JQCXWYLXSA-N | 268.254 | 1.391 | 0 | 10 | CDAE | null | O=C(N[C@H](CF)C(F)(F)F)[C@@H]1NC[C@@H]2CCC[C@H]21 | true | CCC(CC(C)C1CCC2CCCC21)C(C)(C)C | C1CC2CNCC2C1 | 268.254 | 56.5824 | 1.3911 | 2 | 2 |
CC[C@@H]1CCN(C(=O)N[C@H]2CC[C@@H]3C[C@H]23)[C@H]1C(=O)O | 2,328,797,173 | PXNUVRWANPQMMA-LDMBFOFVSA-N | 266.341 | 1.68 | 0 | 10 | CDAE | null | CC[C@@H]1CCN(C(=O)N[C@H]2CC[C@@H]3C[C@@H]32)[C@H]1C(=O)O | false | CCC1CCC(C(C)CC2CCC3CC23)C1C(C)C | O=C(NC1CCC2CC21)N1CCCC1 | 266.341 | 69.6785 | 1.6796 | 2 | 2 |
COc1cncc(CN(C)C(=O)[C@]2(CN)C[C@H]2C)c1 | 2,101,148,217 | QCHJILGQXHEODN-YGRLFVJLSA-N | 263.341 | 1.034 | 0 | 10 | CDAE | null | COc1cncc(CN(C)C(=O)[C@]2(CN)C[C@H]2C)c1 | true | CCC1CCCC(CC(C)C(C)C2(CC)CC2C)C1 | O=C(NCc1cccnc1)C1CC1 | 263.341 | 72.5314 | 1.0335 | 4 | 1 |
O[C@@H]1C[C@@H]2C[C@H]1N([C@@H]1CC[C@@H]3CCCN[C@H]3C1)C2 | 2,309,930,218 | ATKKVDLTEQEKQI-XDSHMYFISA-N | 250.386 | 1.362 | 0 | 10 | CDAE | null | O[C@@H]1C[C@@H]2C[C@H]1N([C@@H]1CC[C@@H]3CCCN[C@H]3C1)C2 | true | CC1CC2CC1C(C1CCC3CCCCC3C1)C2 | C1CNC2CC(N3CC4CCC3C4)CCC2C1 | 250.386 | 71.3785 | 1.3622 | 3 | 2 |
Cc1c([C@H](O)C(=O)CC[C@@H]2OCC[C@@H]2C)cnn1C | 2,101,105,188 | SXDGTFRMUWLPCG-HERUPUMHSA-N | 266.341 | 1.536 | 0 | 10 | CDAE | null | Cc1c([C@H](O)C(=O)CC[C@@H]2OCC[C@@H]2C)cnn1C | true | CC1CCCC1CCC(C)C(C)C1CCC(C)C1C | O=C(CCC1CCCO1)Cc1cn[nH]c1 | 266.341 | 70.6668 | 1.53622 | 5 | 1 |
N[C@H](C[C@@H]1CCCOC1)[C@]1(O)C[C@@H]2[C@H]1[C@H]1CC[C@H]2O1 | 2,132,132,816 | LREPCIPRPFRGJH-FZRFGMMVSA-N | 267.369 | 1.059 | 0 | 10 | CDAE | null | N[C@H](C[C@@H]1CCCOC1)[C@]1(O)C[C@@H]2[C@H]1[C@H]1CC[C@H]2O1 | true | CC(CC1CCCCC1)C1(C)CC2C3CCC(C3)C21 | C1COCC(CCC2CC3C4CCC(O4)C23)C1 | 267.369 | 70.5772 | 1.0588 | 4 | 2 |
Cc1cnn(C)c1[C@]1(OCCN)CCO[C@H](C)C1 | 2,263,024,274 | LLHJZGNNUAWULF-YPMHNXCESA-N | 253.346 | 1.098 | 0 | 10 | CDAE | null | Cc1cnn(C)c1[C@]1(OCCN)CCO[C@H](C)C1 | true | CCCCC1(C2C(C)CCC2C)CCCC(C)C1 | c1cc(C2CCOCC2)[nH]n1 | 253.346 | 69.2774 | 1.09802 | 5 | 1 |
Cc1ccc2nc(N)n([C@H]3CN4CCC3CC4)c2n1 | 162,713,281 | RMWTZHDNIYLCHV-LBPRGKRZSA-N | 257.341 | 1.589 | 0 | 10 | CDAE | null | Cc1ccc2nc(N)n([C@H]3CN4CCC3CC4)c2n1 | true | CC1CCC2CC(C)C(C3CC4CCC3CC4)C2C1 | c1cnc2c(c1)ncn2C1CN2CCC1CC2 | 257.341 | 74.8784 | 1.58862 | 5 | 1 |
CCC[C@H]1CCCN(C(=O)[C@]23CCO[C@H]2CNC3)C1 | 2,335,128,548 | RODHPNLLMSSHAL-YDHLFZDLSA-N | 266.385 | 1.404 | 0 | 10 | CDAE | null | CCC[C@H]1CCCN(C(=O)[C@]23CCO[C@H]2CNC3)C1 | true | CCCC1CCCC(C(C)C23CCCC2CCC3)C1 | O=C(N1CCCCC1)C12CCOC1CNC2 | 266.385 | 73.8717 | 1.4036 | 3 | 1 |
CC[C@@H]1CN([C@@H](C)CNCCCOC)[C@H](CC)CO1 | 403,905,302 | LLEMTFZZJHYWSF-RRFJBIMHSA-N | 272.433 | 1.89 | 0 | 10 | CDAE | null | CC[C@@H]1CN([C@@H](C)CNCCCOC)[C@H](CC)CO1 | true | CCCCCCCC(C)C1CC(CC)CCC1CC | C1COCCN1 | 272.433 | 79.6407 | 1.8904 | 4 | 1 |
CCN(CC)C(=O)CN(C)c1ccnc(Cl)c1CO | 2,344,733,456 | SSPJWMWSKPPOIB-UHFFFAOYSA-N | 285.775 | 1.532 | 0 | 10 | CDAE | null | CCN(CC)C(=O)CN(C)c1ccnc(Cl)c1CO | true | CCC(CC)C(C)CC(C)C1CCCC(C)C1CC | c1ccncc1 | 285.775 | 76.3678 | 1.5319 | 4 | 1 |
C[C@@]12CO[C@@H](C1)[C@@H](NC(=O)C1CCC(F)(CN)CC1)C2 | 2,286,275,967 | AFDXRLMLPZFCSS-NMGCPFHJSA-N | 284.375 | 1.527 | 0 | 10 | CDAE | null | C[C@@]12CO[C@@H](C1)[C@@H](NC(=O)C1CCC(F)(CN)CC1)C2 | true | CCC1(C)CCC(C(C)CC2CC3(C)CCC2C3)CC1 | O=C(NC1CC2COC1C2)C1CCCCC1 | 284.375 | 73.8631 | 1.5273 | 3 | 2 |
O=C(N1CC[C@H]2CC[C@@H]2C1)N1C[C@H]2C[C@@]2(C(=O)O)C1 | 1,901,914,351 | SMIKXRIPUWGXIX-ZHSDAYTOSA-N | 264.325 | 1.245 | 0 | 10 | CDAE | null | O=C(N1CC[C@H]2CC[C@@H]2C1)N1C[C@H]2C[C@@]2(C(=O)O)C1 | true | CC(C1CCC2CCC2C1)C1CC2CC2(C(C)C)C1 | O=C(N1CCC2CCC2C1)N1CC2CC2C1 | 264.325 | 67.5488 | 1.2448 | 2 | 1 |
CCOC1CC(CC(=O)NCc2cc(C(=O)O)no2)C1 | 704,323,010 | FCTOOIOYWCLSIW-UHFFFAOYSA-N | 282.296 | 1.194 | 0 | 10 | CDAE | null | CCOC1CC(CC(=O)NCc2cc(C(=O)O)no2)C1 | true | CCCC1CC(CC(C)CCC2CCC(C(C)C)C2)C1 | O=C(CC1CCC1)NCc1ccno1 | 282.296 | 68.064 | 1.1942 | 5 | 2 |
COc1cc(N)ccc1OC[C@]12CCCO[C@H]1CNC2 | 2,239,205,390 | KZMGICDOLDLINQ-LSDHHAIUSA-N | 278.352 | 1.425 | 0 | 10 | CDAE | null | COc1cc(N)ccc1OC[C@]12CCCO[C@H]1CNC2 | true | CCC1CC(C)CCC1CCC12CCCCC1CCC2 | c1ccc(OCC23CCCOC2CNC3)cc1 | 278.352 | 77.1781 | 1.4248 | 5 | 2 |
CC(C)[C@H](C)CNC(=O)N[C@@H]1CCC(=O)N(C)C1 | 172,390,876 | NHIKDPSNMYOJMD-GHMZBOCLSA-N | 255.362 | 1.199 | 0 | 10 | CDAE | null | CC(C)[C@H](C)CNC(=O)N[C@@H]1CCC(=O)N(C)C1 | true | CC(CCC(C)C(C)C)CC1CCC(C)C(C)C1 | O=C1CCCCN1 | 255.362 | 71.1954 | 1.1985 | 2 | 2 |
Cn1nc(Cl)c(N2C[C@@H]3CCC[C@]3(CO)C2)n1 | 2,214,738,819 | PFZKTBWFJSUIKI-GZMMTYOYSA-N | 256.737 | 1.067 | 0 | 10 | CDAE | null | Cn1nc(Cl)c(N2C[C@@H]3CCC[C@]3(CO)C2)n1 | true | CCC12CCCC1CC(C1CC(C)CC1C)C2 | c1n[nH]nc1N1CC2CCCC2C1 | 256.737 | 65.0858 | 1.0673 | 5 | 1 |
CN1CCC(N)(CCNCC[C@H]2C[C@H](F)C2)CC1 | 2,035,685,624 | GPVLGCGDLQRCCY-JOCQHMNTSA-N | 257.397 | 1.527 | 0 | 10 | CDAE | null | CN1CCC(N)(CCNCC[C@H]2C[C@H](F)C2)CC1 | true | CC1CCC(C)(CCCCCC2CC(C)C2)CC1 | C1CC(CCNCCC2CCNCC2)C1 | 257.397 | 73.3731 | 1.5274 | 3 | 2 |
Cc1cccc([C@@](C)(O)[C@H](N)c2cnc(C)nc2)n1 | 2,130,151,920 | ZALMFLJEUCEKGQ-ZIAGYGMSSA-N | 258.325 | 1.396 | 0 | 10 | CDAE | null | Cc1cccc([C@@](C)(O)[C@H](N)c2cnc(C)nc2)n1 | true | CC1CCC(C(C)C(C)(C)C2CCCC(C)C2)CC1 | c1ccc(CCc2cncnc2)nc1 | 258.325 | 72.2422 | 1.39594 | 5 | 2 |
CN(CC1CC2(CC2)C1)C(=O)C1(N)CCOCC1 | 1,913,792,983 | YMOGNDBBPSGOTR-UHFFFAOYSA-N | 252.358 | 1.143 | 0 | 10 | CDAE | null | CN(CC1CC2(CC2)C1)C(=O)C1(N)CCOCC1 | true | CC(CC1CC2(CC2)C1)C(C)C1(C)CCCCC1 | O=C(NCC1CC2(CC2)C1)C1CCOCC1 | 252.358 | 68.9994 | 1.1429 | 3 | 1 |
CCOC(=O)CCCCCN1C[C@@H](CO)OCC1(C)C | 2,167,530,511 | DNZKRZWTYYSMQH-ZDUSSCGKSA-N | 287.4 | 1.582 | 0 | 10 | CDAE | null | CCOC(=O)CCCCCN1C[C@@H](CO)OCC1(C)C | true | CCCC(C)CCCCCC1CC(CC)CCC1(C)C | C1COCCN1 | 287.4 | 77.5788 | 1.5816 | 5 | 1 |
CC(C)Oc1ncnc(O[C@@H]2CCC[C@@H]2[C@@H](C)N)c1N | 2,198,919,814 | JIZKQCCCPSLNDL-GMTAPVOTSA-N | 280.372 | 1.741 | 0 | 10 | CDAE | null | CC(C)Oc1ncnc(O[C@@H]2CCC[C@@H]2[C@@H](C)N)c1N | true | CC(C)CC1CCCC(CC2CCCC2C(C)C)C1C | c1cc(OC2CCCC2)ncn1 | 280.372 | 77.6148 | 1.7407 | 6 | 2 |
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