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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C[C@@H]1CCOC[C@@H]1OC(=O)[C@]1(C(F)(F)F)CCNC1 | 2,096,202,846 | JPUCHFOZKGHZPZ-YWVKMMECSA-N | 281.274 | 1.497 | 0 | 10 | CDAE | null | C[C@@H]1CCOC[C@@H]1OC(=O)[C@]1(C(F)(F)F)CCNC1 | true | CC1CCCCC1CC(C)C1(C(C)(C)C)CCCC1 | O=C(OC1CCCOC1)C1CCNC1 | 281.274 | 60.4547 | 1.4966 | 4 | 1 |
O=C(N[C@@H]1C[C@H]2CNC[C@H]21)c1ccc2nsnc2c1 | 1,971,090,887 | IVKFRDCUFSMTCE-IQJOONFLSA-N | 274.349 | 1.029 | 0 | 10 | CDAE | null | O=C(N[C@@H]1C[C@H]2CNC[C@H]21)c1ccc2nsnc2c1 | true | CC(CC1CC2CCCC21)C1CCC2CCCC2C1 | O=C(NC1CC2CNCC21)c1ccc2nsnc2c1 | 274.349 | 73.1359 | 1.029 | 5 | 2 |
CN[C@@H]1[C@H](CN2C[C@@H](O)[C@H](C3CC3)C2)CCCC12CC2 | 2,173,543,460 | MUTKURPYIOTDJY-CAOSSQGBSA-N | 278.44 | 1.857 | 0 | 10 | CDAE | null | CN[C@@H]1[C@H](CN2C[C@@H](O)[C@H](C3CC3)C2)CCCC12CC2 | true | CCC1C(CC2CC(C)C(C3CC3)C2)CCCC12CC2 | C1CC(CN2CCC(C3CC3)C2)CC2(C1)CC2 | 278.44 | 80.5165 | 1.8574 | 3 | 2 |
C[C@H](NC(=O)N(C)CCCCC(=O)O)c1ccon1 | 1,971,654,996 | RKCWMVSAJNTAOY-VIFPVBQESA-N | 269.301 | 1.632 | 0 | 10 | CDAE | null | C[C@H](NC(=O)N(C)CCCCC(=O)O)c1ccon1 | true | CC(C)CCCCC(C)C(C)CC(C)C1CCCC1 | c1cnoc1 | 269.301 | 67.5665 | 1.6319 | 4 | 2 |
NC(=O)c1c[nH]nc1NC(=O)C=Cc1ccccc1Cl | 2,325,198,449 | QQLPYQYGTDBVPP-UHFFFAOYSA-N | 290.71 | 1.814 | 0 | 10 | CDAE | null | NC(=O)c1c[nH]nc1NC(=O)C=Cc1ccccc1Cl | true | CC(CCC1CCCCC1C)CC1CCCC1C(C)C | O=C(C=Cc1ccccc1)Nc1cc[nH]n1 | 290.71 | 76.2213 | 1.8139 | 3 | 3 |
CN(C[C@H]1CCCN1)C(=O)[C@@]12CCCCN1CCC2 | 2,129,566,703 | MSBRIWREZKCGGF-HIFRSBDPSA-N | 265.401 | 1.215 | 0 | 10 | CDAE | null | CN(C[C@H]1CCCN1)C(=O)[C@@]12CCCCN1CCC2 | true | CC(CC1CCCC1)C(C)C12CCCCC1CCC2 | O=C(NCC1CCCN1)C12CCCCN1CCC2 | 265.401 | 76.0507 | 1.2153 | 3 | 1 |
COCc1ocnc1CN1CC(N2CCC[C@@H](C)C2)C1 | 2,188,402,973 | IEAXPVOPZQULSH-GFCCVEGCSA-N | 279.384 | 1.737 | 0 | 10 | CDAE | null | COCc1ocnc1CN1CC(N2CCC[C@@H](C)C2)C1 | true | CCCC1CCCC1CC1CC(C2CCCC(C)C2)C1 | c1nc(CN2CC(N3CCCCC3)C2)co1 | 279.384 | 76.252 | 1.7371 | 5 | 0 |
CCOc1ncccc1C(=O)NC1CCC(O)CC1 | 253,382,857 | JMTULAWUHPSHFF-UHFFFAOYSA-N | 264.325 | 1.514 | 0 | 10 | CDAE | null | CCOc1ncccc1C(=O)NC1CCC(O)CC1 | true | CCCC1CCCCC1C(C)CC1CCC(C)CC1 | O=C(NC1CCCCC1)c1cccnc1 | 264.325 | 71.135 | 1.5136 | 4 | 2 |
CCN(C(=O)[C@@H]1NCCC12CCCC2)C1COC1 | 2,058,788,742 | VJOPCLGRZMKGPB-LBPRGKRZSA-N | 252.358 | 1.156 | 0 | 10 | CDAE | null | CCN(C(=O)[C@@H]1NCCC12CCCC2)C1COC1 | true | CCC(C1CCC1)C(C)C1CCCC12CCCC2 | O=C(NC1COC1)C1NCCC12CCCC2 | 252.358 | 69.3027 | 1.156 | 3 | 1 |
CCn1cc(CN2C[C@H](O)CC(C)(C)C2)c(C)n1 | 895,847,365 | BXUZSWQNTUSSCP-CYBMUJFWSA-N | 251.374 | 1.804 | 0 | 10 | CDAE | null | CCn1cc(CN2C[C@H](O)CC(C)(C)C2)c(C)n1 | true | CCC1CC(C)C(CC2CC(C)CC(C)(C)C2)C1 | c1n[nH]cc1CN1CCCCC1 | 251.374 | 72.3198 | 1.80422 | 4 | 1 |
CC[C@@H](C)[C@H](N)CC(=O)NCC[C@H]1C[C@@H](OC)C1 | 2,049,042,881 | SOBSOOXWFYOQPF-FVCCEPFGSA-N | 256.39 | 1.681 | 0 | 10 | CDAE | null | CC[C@@H](C)[C@H](N)CC(=O)NCC[C@H]1C[C@@H](OC)C1 | true | CCC1CC(CCCC(C)CC(C)C(C)CC)C1 | C1CCC1 | 256.39 | 73.1951 | 1.6812 | 3 | 2 |
CC[C@H]1CN([C@@H](CN)Cc2ccccc2)CCN1C | 216,502,734 | FSFQIUJBSFIILY-JKSUJKDBSA-N | 261.413 | 1.582 | 0 | 10 | CDAE | null | CC[C@H]1CN([C@@H](CN)Cc2ccccc2)CCN1C | true | CCC1CC(C(CC)CC2CCCCC2)CCC1C | c1ccc(CCN2CCNCC2)cc1 | 261.413 | 81.2704 | 1.5824 | 3 | 1 |
CN(c1nccc(CO)c1F)C1CCC2(CC1)OCCO2 | 1,970,689,246 | LJPUWIDUGSUPSL-UHFFFAOYSA-N | 296.342 | 1.835 | 0 | 10 | CDAE | null | CN(c1nccc(CO)c1F)C1CCC2(CC1)OCCO2 | true | CCC1CCCC(C(C)C2CCC3(CCCC3)CC2)C1C | c1ccc(NC2CCC3(CC2)OCCO3)nc1 | 296.342 | 75.4118 | 1.8349 | 5 | 1 |
CN(Cc1ccn(C)n1)[C@@H]1COCC2(CCCC2)[C@@H]1N | 2,149,679,243 | YWXBSGLDELYZOI-ZIAGYGMSSA-N | 278.4 | 1.138 | 0 | 10 | CDAE | null | CN(Cc1ccn(C)n1)[C@@H]1COCC2(CCCC2)[C@@H]1N | true | CC1CCC(CC(C)C2CCCC3(CCCC3)C2C)C1 | c1cc(CNC2COCC3(CCCC3)C2)n[nH]1 | 278.4 | 78.1584 | 1.1384 | 5 | 1 |
NCC1CCC(C(=O)N2CC([C@@H]3CC3(F)F)C2)CC1 | 2,097,391,691 | VZQKWJLQGKYSLU-CBINBANVSA-N | 272.339 | 1.865 | 0 | 10 | CDAE | null | NCC1CCC(C(=O)N2CC([C@@H]3CC3(F)F)C2)CC1 | true | CCC1CCC(C(C)C2CC(C3CC3(C)C)C2)CC1 | O=C(C1CCCCC1)N1CC(C2CC2)C1 | 272.339 | 67.6264 | 1.8651 | 2 | 1 |
C[C@H]1C(COC(=O)[C@H](N)COCc2ccccc2)[C@@H]1C | 1,882,512,693 | LQKHJVVFTNZJQT-LALPHHSUSA-N | 277.364 | 1.976 | 0 | 10 | CDAE | null | C[C@H]1C(COC(=O)[C@H](N)COCc2ccccc2)[C@@H]1C | true | CC(CCCC1CCCCC1)C(C)CCC1C(C)C1C | O=C(CCOCc1ccccc1)OCC1CC1 | 277.364 | 76.8504 | 1.9757 | 4 | 1 |
CCN1CCO[C@@H](CNC)[C@H]1c1ccc(OC)cc1F | 404,868,440 | XCJMUGCBIBXFDI-LSDHHAIUSA-N | 282.359 | 1.816 | 0 | 10 | CDAE | null | CCN1CCO[C@@H](CNC)[C@H]1c1ccc(OC)cc1F | true | CCCC1CCCC(CC)C1C1CCC(CC)CC1C | c1ccc(C2COCCN2)cc1 | 282.359 | 76.6067 | 1.8155 | 4 | 1 |
Nc1cc(=NCCCOCc2ccccc2)nc2nc[nH]n12 | 1,930,735,771 | SVYFCCYGRGOYQI-UHFFFAOYSA-N | 298.35 | 1.147 | 0 | 10 | CDAE | null | Nc1cc(=NCCCOCc2ccccc2)nc2nc[nH]n12 | true | CC1CC(CCCCCCC2CCCCC2)CC2CCCC12 | c1ccc(COCCCN=c2ccn3[nH]cnc3n2)cc1 | 298.35 | 82.8951 | 1.1472 | 6 | 2 |
O=C(c1cc2c(o1)CCCC2)[C@@H]1CCCS1(=O)=O | 2,027,394,816 | IJOVUNZQFUNRGT-LBPRGKRZSA-N | 268.334 | 1.918 | 0 | 10 | CDAE | null | O=C(c1cc2c(o1)CCCC2)[C@@H]1CCCS1(=O)=O | true | CC(C1CC2CCCCC2C1)C1CCCC1(C)C | O=C(c1cc2c(o1)CCCC2)C1CCCS1(=O)=O | 268.334 | 66.4893 | 1.9183 | 4 | 0 |
C[C@@H]1CC[C@H]([C@H](N)CN[C@H](C)[C@@H]2C[C@H]3CC[C@H]2O3)O1 | 2,116,053,986 | QBQKLFLVFDGFFF-FUEFRXRESA-N | 268.401 | 1.427 | 0 | 10 | CDAE | null | C[C@@H]1CC[C@H]([C@H](N)CN[C@H](C)[C@@H]2C[C@H]3CC[C@H]2O3)O1 | true | CC1CCC(C(C)CCC(C)C2CC3CCC2C3)C1 | C1COC(CCNCC2CC3CCC2O3)C1 | 268.401 | 75.0111 | 1.4268 | 4 | 2 |
CCCN=c1[nH]cc(C)c(=NCC(C)(C)COCC)[nH]1 | 380,687,916 | AACVFIZNKNQSTP-UHFFFAOYSA-N | 280.416 | 1.925 | 0 | 10 | CDAE | null | CCCN=c1[nH]cc(C)c(=NCC(C)(C)COCC)[nH]1 | true | CCCCC1CCC(C)C(CCC(C)(C)CCCC)C1 | N=c1cc[nH]c(=N)[nH]1 | 280.416 | 81.3054 | 1.92532 | 3 | 2 |
CN(C[C@]12C[C@](C)(CO1)C2)C(=O)C(C)(C)[C@@H]1CCCN1 | 2,194,281,682 | RIYGTPHUERJCSI-VBNZEHGJSA-N | 280.412 | 1.792 | 0 | 10 | CDAE | null | CN(C[C@]12C[C@](C)(CO1)C2)C(=O)C(C)(C)[C@@H]1CCCN1 | true | CC(CC12CCC(C)(C1)C2)C(C)C(C)(C)C1CCCC1 | O=C(CC1CCCN1)NCC12CC(CO1)C2 | 280.412 | 78.4667 | 1.7921 | 3 | 1 |
CC1(C)CO[C@@H](COc2ccc(CO)nc2)CO1 | 2,056,590,174 | ZUEJGLHTIQBMPZ-LBPRGKRZSA-N | 253.298 | 1.147 | 0 | 10 | CDAE | null | CC1(C)CO[C@@H](COc2ccc(CO)nc2)CO1 | true | CCC1CCC(CCC2CCC(C)(C)CC2)CC1 | c1cncc(OCC2COCCO2)c1 | 253.298 | 65.4258 | 1.1467 | 5 | 1 |
CCCN(Cc1nc(C)c(C)s1)S(C)(=O)=O | 1,975,485,269 | AZZDRUMRIZQMTR-UHFFFAOYSA-N | 262.4 | 1.932 | 0 | 10 | CDAE | null | CCCN(Cc1nc(C)c(C)s1)S(C)(=O)=O | true | CCCC(CC1CC(C)C(C)C1)C(C)(C)C | c1cscn1 | 262.4 | 67.1328 | 1.93154 | 4 | 0 |
NN[C@@H](c1ncc(F)cn1)c1cc(Cl)cs1 | 2,210,232,689 | AWXKVPLPWQKNEN-MRVPVSSYSA-N | 258.709 | 1.883 | 0 | 10 | CDAE | null | NN[C@@H](c1ncc(F)cn1)c1cc(Cl)cs1 | true | CCC(C1CCC(C)CC1)C1CCC(C)C1 | c1cnc(Cc2cccs2)nc1 | 258.709 | 60.4851 | 1.8833 | 5 | 2 |
Cc1cnc(CN(C)C(=O)N[C@@H](CCF)C(=O)O)s1 | 2,121,081,945 | ILBIBQGKMHVINV-QMMMGPOBSA-N | 289.332 | 1.406 | 0 | 10 | CDAE | null | Cc1cnc(CN(C)C(=O)N[C@@H](CCF)C(=O)O)s1 | true | CCCC(CC(C)C(C)CC1CCC(C)C1)C(C)C | c1cscn1 | 289.332 | 68.8655 | 1.40572 | 4 | 2 |
COc1cc(N)ccc1NC[C@H]1C[C@H](CO)CO1 | 2,072,934,503 | CHKDBXLOOVQESC-MWLCHTKSSA-N | 252.314 | 1.087 | 0 | 10 | CDAE | null | COc1cc(N)ccc1NC[C@H]1C[C@H](CO)CO1 | true | CCC1CCC(CCC2CCC(C)CC2CC)C1 | c1ccc(NCC2CCCO2)cc1 | 252.314 | 70.8289 | 1.0867 | 5 | 3 |
Cc1cc(Br)cc(C(=O)Cc2nnnn2C)c1 | 698,584,091 | KVICHQGCVKLIQH-UHFFFAOYSA-N | 295.14 | 1.706 | 0 | 10 | CDAE | null | Cc1cc(Br)cc(C(=O)Cc2nnnn2C)c1 | true | CC1CC(C)CC(C(C)CC2CCCC2C)C1 | O=C(Cc1nnn[nH]1)c1ccccc1 | 295.14 | 65.7115 | 1.70642 | 5 | 0 |
COC(=O)N(C)CC(=O)N1CCc2cc(F)cc(F)c2C1 | 1,433,583,794 | PEGIOFOKQPYESH-UHFFFAOYSA-N | 298.289 | 1.548 | 0 | 10 | CDAE | null | COC(=O)N(C)CC(=O)N1CCc2cc(F)cc(F)c2C1 | true | CCC(C)C(C)CC(C)C1CCC2CC(C)CC(C)C2C1 | c1ccc2c(c1)CCNC2 | 298.289 | 70.514 | 1.5477 | 3 | 0 |
C[C@@H](C(=O)NC[C@H]1C(F)(F)C12CCCC2)C(N)=S | 2,036,089,111 | RKJLEMUHQVFLTG-HTQZYQBOSA-N | 276.352 | 1.85 | 0 | 10 | CDAE | null | C[C@@H](C(=O)NC[C@H]1C(F)(F)C12CCCC2)C(N)=S | true | CC(C)C(C)C(C)CCC1C(C)(C)C12CCCC2 | C1CCC2(C1)CC2 | 276.352 | 68.2971 | 1.8503 | 2 | 2 |
COc1ccc(C)cc1C(=O)[C@@H](CC(=O)O)NCCCO | 71,726,417 | YLYKSCBXZUYHFB-GFCCVEGCSA-N | 295.335 | 1.002 | 0 | 10 | CDAE | null | COc1ccc(C)cc1C(=O)[C@@H](CC(=O)O)NCCCO | true | CCCCCC(CC(C)C)C(C)C1CC(C)CCC1CC | c1ccccc1 | 295.335 | 77.8078 | 1.00162 | 5 | 3 |
CN[C@@H](c1cncs1)[C@@H](O)c1nc(C)c(C)[nH]1 | 1,943,555,055 | COCRSVDDLDSMCG-VHSXEESVSA-N | 252.343 | 1.477 | 0 | 10 | CDAE | null | CN[C@@H](c1cncs1)[C@@H](O)c1nc(C)c(C)[nH]1 | true | CCC(C1CCCC1)C(C)C1CC(C)C(C)C1 | c1c[nH]c(CCc2cncs2)n1 | 252.343 | 66.9362 | 1.47714 | 5 | 3 |
COC(=O)[C@@H]1C[C@H]1C(=O)N[C@@H](C)c1cccc(C)c1 | 457,083,165 | OASVQSYOEFFLML-CYZMBNFOSA-N | 261.321 | 1.981 | 0 | 10 | CDAE | null | COC(=O)[C@@H]1C[C@H]1C(=O)N[C@@H](C)c1cccc(C)c1 | true | CCC(C)C1CC1C(C)CC(C)C1CCCC(C)C1 | O=C(NCc1ccccc1)C1CC1 | 261.321 | 71.3497 | 1.98132 | 3 | 1 |
CCCNC(=O)CN1CCC2(CCC(CN)CC2)C1 | 1,916,997,960 | ARTBEZSOIUFICP-UHFFFAOYSA-N | 267.417 | 1.354 | 0 | 10 | CDAE | null | CCCNC(=O)CN1CCC2(CCC(CN)CC2)C1 | true | CCCCC(C)CC1CCC2(CCC(CC)CC2)C1 | C1CCC2(CC1)CCNC2 | 267.417 | 77.8031 | 1.3536 | 3 | 2 |
O=C1CCCc2nc([C@H]3CSCCO3)ncc21 | 94,505,112 | PGOCJANGNFQOOS-LLVKDONJSA-N | 250.323 | 1.8 | 0 | 10 | CDAE | null | O=C1CCCc2nc([C@H]3CSCCO3)ncc21 | true | CC1CCCC2CC(C3CCCCC3)CCC12 | O=C1CCCc2nc(C3CSCCO3)ncc21 | 250.323 | 65.3185 | 1.8001 | 5 | 0 |
CN(C(=O)C(C)(C)n1cc(N)cn1)C1Cc2ccccc2C1 | 659,251,765 | KPTGIQGMIDBYQF-UHFFFAOYSA-N | 298.39 | 1.826 | 0 | 10 | CDAE | null | CN(C(=O)C(C)(C)n1cc(N)cn1)C1Cc2ccccc2C1 | true | CC1CCC(C(C)(C)C(C)C(C)C2CC3CCCCC3C2)C1 | O=C(Cn1cccn1)NC1Cc2ccccc2C1 | 298.39 | 86.3694 | 1.8262 | 4 | 1 |
CC1(C)C[C@H](O[C@]2(C(=O)O)C[C@@H](N)C2(C)C)CO1 | 2,052,239,385 | AMDYDJPKHGKXRY-RWEMILLDSA-N | 257.33 | 1.151 | 0 | 10 | CDAE | null | CC1(C)C[C@H](O[C@]2(C(=O)O)C[C@@H](N)C2(C)C)CO1 | true | CC1CC(CC2CCC(C)(C)C2)(C(C)C)C1(C)C | C1CC(OC2CCOC2)C1 | 257.33 | 66.2612 | 1.1511 | 4 | 2 |
C[C@H]1COC[C@H](C(=O)NCc2ccccc2Cl)N1 | 2,049,333,283 | DRPMLWICZAYQLG-JOYOIKCWSA-N | 268.744 | 1.333 | 0 | 10 | CDAE | null | C[C@H]1COC[C@H](C(=O)NCc2ccccc2Cl)N1 | true | CC1CCCC(C(C)CCC2CCCCC2C)C1 | O=C(NCc1ccccc1)C1COCCN1 | 268.744 | 70.5034 | 1.3331 | 3 | 2 |
CS[C@@H]1CC[C@H](N[C@H]2CC[C@H](S(C)(=O)=O)C2)C1 | 2,299,775,408 | IBBXHRGPLBUFND-YFKTTZPYSA-N | 277.455 | 1.826 | 0 | 10 | CDAE | null | CS[C@@H]1CC[C@H](N[C@H]2CC[C@H](S(C)(=O)=O)C2)C1 | true | CCC1CCC(CC2CCC(C(C)(C)C)C2)C1 | C1CCC(NC2CCCC2)C1 | 277.455 | 74.3485 | 1.8258 | 4 | 1 |
CC(C)N[C@@H]1CCN(c2cn(C)nc2C(F)F)C1=O | 2,122,186,031 | ZXIHQHSZVBQSFG-MRVPVSSYSA-N | 272.299 | 1.461 | 0 | 10 | CDAE | null | CC(C)N[C@@H]1CCN(c2cn(C)nc2C(F)F)C1=O | true | CC(C)CC1CCC(C2CC(C)CC2C(C)C)C1C | O=C1CCCN1c1cn[nH]c1 | 272.299 | 67.1947 | 1.461 | 4 | 1 |
CN=c1cc(N(C)[C@H]2CCSC2)c2nc(C)cn2[nH]1 | 2,102,536,993 | KAIFEXWTGYDLKI-JTQLQIEISA-N | 277.397 | 1.443 | 0 | 10 | CDAE | null | CN=c1cc(N(C)[C@H]2CCSC2)c2nc(C)cn2[nH]1 | true | CCC1CC2CC(C)CC2C(C(C)C2CCCC2)C1 | N=c1cc(NC2CCSC2)c2nccn2[nH]1 | 277.397 | 79.8997 | 1.44302 | 5 | 1 |
C[C@H]1CN(C(=O)CC23CCC(CC2)N3)CCS1 | 713,614,327 | VXDSRHDIKMBUFS-ZBOXLXRLSA-N | 254.399 | 1.625 | 0 | 10 | CDAE | null | C[C@H]1CN(C(=O)CC23CCC(CC2)N3)CCS1 | true | CC1CCCC(C(C)CC23CCC(CC2)C3)C1 | O=C(CC12CCC(CC1)N2)N1CCSCC1 | 254.399 | 71.2397 | 1.625 | 3 | 1 |
CC(C)c1noc(CN2CCOCCC23COC3)n1 | 1,974,167,586 | FLONJXWDXRTRRE-UHFFFAOYSA-N | 267.329 | 1.184 | 0 | 10 | CDAE | null | CC(C)c1noc(CN2CCOCCC23COC3)n1 | true | CC(C)C1CCC(CC2CCCCCC23CCC3)C1 | c1noc(CN2CCOCCC23COC3)n1 | 267.329 | 67.783 | 1.1843 | 6 | 0 |
C[C@H]1CC[C@@H](NC(=O)c2ccc(Cl)cc2N)CN1 | 2,071,725,372 | TXXYIMWOHXLYKZ-WCBMZHEXSA-N | 267.76 | 1.793 | 0 | 10 | CDAE | null | C[C@H]1CC[C@@H](NC(=O)c2ccc(Cl)cc2N)CN1 | true | CC1CCC(CC(C)C2CCC(C)CC2C)CC1 | O=C(NC1CCCNC1)c1ccccc1 | 267.76 | 73.8173 | 1.7925 | 3 | 3 |
CCCCN(C1COC1)[C@H](C)[C@@H](NC(C)C)C(=O)O | 1,889,242,830 | GLYGXHXUBACAIN-DGCLKSJQSA-N | 272.389 | 1.327 | 0 | 10 | CDAE | null | CCCCN(C1COC1)[C@H](C)[C@@H](NC(C)C)C(=O)O | true | CCCCC(C1CCC1)C(C)C(CC(C)C)C(C)C | C1COC1 | 272.389 | 75.3785 | 1.327 | 4 | 2 |
Clc1nc(N[C@@H]2CCCSC2)nc(-n2cncn2)n1 | 136,562,263 | QLASADOCQCGFGE-SSDOTTSWSA-N | 297.775 | 1.413 | 0 | 10 | CDAE | null | Clc1nc(N[C@@H]2CCCSC2)nc(-n2cncn2)n1 | true | CC1CC(CC2CCCCC2)CC(C2CCCC2)C1 | c1nc(NC2CCCSC2)nc(-n2cncn2)n1 | 297.775 | 73.7237 | 1.4132 | 8 | 1 |
CN(C)CCCO[C@H]1CC2(CCC2)C[C@@](N)(CO)C1 | 2,127,164,998 | LLMHBAMQSZNHHQ-DZGCQCFKSA-N | 270.417 | 1.367 | 0 | 10 | CDAE | null | CN(C)CCCO[C@H]1CC2(CCC2)C[C@@](N)(CO)C1 | true | CCC1(C)CC(CCCCC(C)C)CC2(CCC2)C1 | C1CCC2(CC1)CCC2 | 270.417 | 77.0502 | 1.3673 | 4 | 2 |
COCc1nc(CN2CC3(CCC[C@H]3N)C2)cs1 | 2,036,985,895 | XTIYTENHCNUGSW-LLVKDONJSA-N | 267.398 | 1.603 | 0 | 10 | CDAE | null | COCc1nc(CN2CC3(CCC[C@H]3N)C2)cs1 | true | CCCC1CCC(CC2CC3(CCCC3C)C2)C1 | c1nc(CN2CC3(CCCC3)C2)cs1 | 267.398 | 72.3634 | 1.6027 | 5 | 1 |
CCOCC(=O)N1C[C@H](NCCCCCF)C[C@@H]1C | 1,278,337,893 | YLPJZWYPUJEEKI-QWHCGFSZSA-N | 274.38 | 1.742 | 0 | 10 | CDAE | null | CCOCC(=O)N1C[C@H](NCCCCCF)C[C@@H]1C | true | CCCCCCCC1CC(C)C(C(C)CCCC)C1 | C1CCNC1 | 274.38 | 73.9017 | 1.7417 | 3 | 1 |
C[C@@H]1C[C@H](CO)CN(C(=O)/C=C/COC2CCOCC2)C1 | 868,913,579 | BECLZZJONQYHHO-DHMVDLOISA-N | 297.395 | 1.215 | 0 | 10 | CDAE | null | C[C@@H]1C[C@H](CO)CN(C(=O)/C=C/COC2CCOCC2)C1 | true | CCC1CC(C)CC(C(C)CCCCC2CCCCC2)C1 | O=C(C=CCOC1CCOCC1)N1CCCCC1 | 297.395 | 79.8698 | 1.2151 | 4 | 1 |
Cn1cnnc1[C@H]1CCCN1C(=O)C[C@H]1C[C@H]2CC[C@H]1O2 | 1,362,270,673 | AOZUFGDLSFWHHE-FDYHWXHSSA-N | 290.367 | 1.436 | 0 | 10 | CDAE | null | Cn1cnnc1[C@H]1CCCN1C(=O)C[C@H]1C[C@H]2CC[C@H]1O2 | true | CC1CCCC1C1CCCC1C(C)CC1CC2CCC1C2 | O=C(CC1CC2CCC1O2)N1CCCC1c1nnc[nH]1 | 290.367 | 75.31 | 1.4362 | 5 | 0 |
C[C@@H]1CCN(C[C@@H]2CCC3(CCC3)CO2)[C@@H]1C(N)=O | 2,109,007,776 | GQBOGKPLACQPBA-AGIUHOORSA-N | 266.385 | 1.531 | 0 | 10 | CDAE | null | C[C@@H]1CCN(C[C@@H]2CCC3(CCC3)CO2)[C@@H]1C(N)=O | true | CC(C)C1C(C)CCC1CC1CCC2(CCC2)CC1 | C1CCN(CC2CCC3(CCC3)CO2)C1 | 266.385 | 73.5944 | 1.5314 | 3 | 1 |
C[C@H]1CN(C(=O)[C@]2(N)CCC[C@@H]3C[C@@H]32)CC1(F)F | 2,308,667,426 | RQGXMNSAPAWZRZ-WYFGTUCQSA-N | 258.312 | 1.618 | 0 | 10 | CDAE | null | C[C@H]1CN(C(=O)[C@]2(N)CCC[C@@H]3C[C@@H]32)CC1(F)F | true | CC1CC(C(C)C2(C)CCCC3CC32)CC1(C)C | O=C(C1CCCC2CC21)N1CCCC1 | 258.312 | 63.0574 | 1.6175 | 2 | 1 |
CC(=O)Nc1ccccc1CN[C@@H]1C[P@@](C)(=O)C[C@H]1O | 2,177,851,882 | VNLBXADUFCNREI-ARGWCVDVSA-N | 296.307 | 1.471 | 0 | 10 | CDAE | null | CC(=O)Nc1ccccc1CN[C@@H]1C[P@@](C)(=O)C[C@H]1O | true | CC(C)CC1CCCCC1CCC1CC(C)(C)CC1C | O=[PH]1CCC(NCc2ccccc2)C1 | 296.307 | 80.6447 | 1.4706 | 4 | 3 |
CCN[C@@H](c1nccn1C(F)F)[C@H]1CCCS1(=O)=O | 2,265,386,925 | KQLFQSZPPSSAAR-RKDXNWHRSA-N | 293.339 | 1.506 | 0 | 10 | CDAE | null | CCN[C@@H](c1nccn1C(F)F)[C@H]1CCCS1(=O)=O | true | CCCC(C1CCCC1C(C)C)C1CCCC1(C)C | O=S1(=O)CCCC1Cc1ncc[nH]1 | 293.339 | 66.7065 | 1.506 | 5 | 1 |
O[C@@]1(c2ccc3c(c2)OCC3)C[C@@H]2C[C@H]1CC21OCCO1 | 2,309,256,875 | GSBPUOJPYVLYMG-OFQRWUPVSA-N | 288.343 | 1.982 | 0 | 10 | CDAE | null | O[C@@]1(c2ccc3c(c2)OCC3)C[C@@H]2C[C@H]1CC21OCCO1 | true | CC1(C2CCC3CCCC3C2)CC2CC1CC21CCCC1 | c1cc2c(cc1C1CC3CC1CC31OCCO1)OCC2 | 288.343 | 75.0038 | 1.9821 | 4 | 1 |
COCc1c(-c2ncc(C)cc2C(=O)O)cnn1C | 2,278,880,763 | VAVOZFJXBBKZEI-UHFFFAOYSA-N | 261.281 | 1.635 | 0 | 10 | CDAE | null | COCc1c(-c2ncc(C)cc2C(=O)O)cnn1C | true | CCCC1C(C)CCC1C1CCC(C)CC1C(C)C | c1ccc(-c2cn[nH]c2)nc1 | 261.281 | 68.8483 | 1.63512 | 5 | 1 |
N[C@H]1C[C@H](CCC(=O)OC[C@@H]2CC23CCOCC3)C1 | 1,896,940,707 | NKFVKVMRMCIAJA-AVGNSLFASA-N | 267.369 | 1.864 | 0 | 10 | CDAE | null | N[C@H]1C[C@H](CCC(=O)OC[C@@H]2CC23CCOCC3)C1 | true | CC(CCC1CC(C)C1)CCC1CC12CCCCC2 | O=C(CCC1CCC1)OCC1CC12CCOCC2 | 267.369 | 71.4854 | 1.8638 | 4 | 1 |
Cn1c(NC[C@H]2[C@@H]3C[C@H]2CN3)cnc1C(F)(F)F | 2,311,880,798 | NYKWZXRARIKZSP-RNJXMRFFSA-N | 260.263 | 1.459 | 0 | 10 | CDAE | null | Cn1c(NC[C@@H]2[C@@H]3CN[C@H]2C3)cnc1C(F)(F)F | false | CC1C(CCC2C3CCC2C3)CCC1C(C)(C)C | c1ncc(NCC2C3CNC2C3)[nH]1 | 260.263 | 60.0874 | 1.4587 | 4 | 2 |
C[C@H](N)[C@@H]1CCN1[C@@H](C)C(=O)N1CCCCCC1 | 2,045,158,404 | PWXHNXBRQCKGOC-AVGNSLFASA-N | 253.39 | 1.199 | 0 | 10 | CDAE | null | C[C@H](N)[C@@H]1CCN1[C@@H](C)C(=O)N1CCCCCC1 | true | CC(C)C1CCC1C(C)C(C)C1CCCCCC1 | O=C(CN1CCC1)N1CCCCCC1 | 253.39 | 73.2704 | 1.199 | 3 | 1 |
COC[C@]1(CNC(=O)C[C@H]2C[C@H]3C[C@H]3C2)CCCNC1 | 2,156,010,657 | WZWSEPDQMHBCIY-HGTKMLMNSA-N | 280.412 | 1.555 | 0 | 10 | CDAE | null | COC[C@]1(CNC(=O)C[C@@H]2C[C@@H]3C[C@@H]3C2)CCCNC1 | false | CCCC1(CCC(C)CC2CC3CC3C2)CCCCC1 | O=C(CC1CC2CC2C1)NCC1CCCNC1 | 280.412 | 78.3604 | 1.555 | 3 | 2 |
COc1ccccc1S[C@H]1CC(CO)(CO)C[C@@H]1O | 2,141,432,277 | WHSNMNDDRDABJM-GWCFXTLKSA-N | 284.377 | 1.282 | 0 | 10 | CDAE | null | COc1ccccc1S[C@H]1CC(CO)(CO)C[C@@H]1O | true | CCC1CCCCC1CC1CC(CC)(CC)CC1C | c1ccc(SC2CCCC2)cc1 | 284.377 | 74.4844 | 1.2816 | 5 | 3 |
O=C(NC1(CNCCCF)CCCC1)c1cnsn1 | 1,269,528,926 | KNHLWXNCDWMXAQ-UHFFFAOYSA-N | 286.376 | 1.53 | 0 | 10 | CDAE | null | O=C(NC1(CNCCCF)CCCC1)c1cnsn1 | true | CCCCCCC1(CC(C)C2CCCC2)CCCC1 | O=C(NC1CCCC1)c1cnsn1 | 286.376 | 72.0359 | 1.5299 | 5 | 2 |
O=C(CO[C@@H]1CCCNC1)NC1CC(C(F)(F)F)C1 | 1,972,546,111 | USAQVGFILQJMKW-UDNWOFFPSA-N | 280.29 | 1.212 | 0 | 10 | CDAE | null | O=C(CO[C@@H]1CCCNC1)NC1CC(C(F)(F)F)C1 | true | CC(CCC1CCCCC1)CC1CC(C(C)(C)C)C1 | O=C(COC1CCCNC1)NC1CCC1 | 280.29 | 62.5534 | 1.2121 | 3 | 2 |
COc1cccc(C(=O)N[C@H]2C[C@H](O)C2)c1Cl | 2,248,249,282 | VQAOCWWVYPHVQH-ZKCHVHJHSA-N | 255.701 | 1.602 | 0 | 10 | CDAE | null | COc1cccc(C(=O)N[C@H]2C[C@H](O)C2)c1Cl | true | CCC1CCCC(C(C)CC2CC(C)C2)C1C | O=C(NC1CCC1)c1ccccc1 | 255.701 | 64.499 | 1.6017 | 3 | 2 |
CO[C@H](CN)C[C@H](O)c1ccnn1-c1ccccc1 | 2,112,277,648 | CPVJCJKRSUFABT-JSGCOSHPSA-N | 261.325 | 1.27 | 0 | 10 | CDAE | null | CO[C@H](CN)C[C@H](O)c1ccnn1-c1ccccc1 | true | CCC(CC)CC(C)C1CCCC1C1CCCCC1 | c1ccc(-n2cccn2)cc1 | 261.325 | 72.9922 | 1.2695 | 5 | 2 |
CN(CCc1nccs1)C[C@@H]1NC(=O)CC1(C)C | 2,075,236,609 | WCFQCXZLOUTNTJ-JTQLQIEISA-N | 267.398 | 1.532 | 0 | 10 | CDAE | null | CN(CCc1nccs1)C[C@@H]1NC(=O)CC1(C)C | true | CC(CCC1CCCC1)CC1CC(C)CC1(C)C | O=C1CCC(CNCCc2nccs2)N1 | 267.398 | 73.6437 | 1.5321 | 4 | 1 |
CC[C@]1(C)OCC[C@@H](CN(C)CCCCO)[C@H]1O | 2,037,487,193 | ISBUADYUTCBETE-MJBXVCDLSA-N | 259.39 | 1.257 | 0 | 10 | CDAE | null | CC[C@]1(C)OCC[C@@H](CN(C)CCCCO)[C@H]1O | true | CCCCCC(C)CC1CCCC(C)(CC)C1C | C1CCOCC1 | 259.39 | 72.5786 | 1.2568 | 4 | 2 |
O=C(N1CCC[C@H]1[C@H]1CCNC1)C1(CCF)CC1 | 2,074,489,935 | STZZZOJMVKGGSJ-RYUDHWBXSA-N | 254.349 | 1.727 | 0 | 10 | CDAE | null | O=C(N1CCC[C@H]1[C@H]1CCNC1)C1(CCF)CC1 | true | CCCC1(C(C)C2CCCC2C2CCCC2)CC1 | O=C(C1CC1)N1CCCC1C1CCNC1 | 254.349 | 67.9707 | 1.7267 | 2 | 1 |
C[C@@H](N)CC1CCN(CC[C@H]2CCCN2C)CC1 | 2,083,218,335 | XROSSZFRDXUZFT-UKRRQHHQSA-N | 253.434 | 1.92 | 0 | 10 | CDAE | null | C[C@@H](N)CC1CCN(CC[C@H]2CCCN2C)CC1 | true | CC(C)CC1CCC(CCC2CCCC2C)CC1 | C1CCN(CCC2CCCN2)CC1 | 253.434 | 77.6994 | 1.92 | 3 | 1 |
COC(=O)N[C@H](C)CN[C@@H]1CCCc2cnccc21 | 2,274,583,321 | XVGFLBLMJIJNET-ZWNOBZJWSA-N | 263.341 | 1.793 | 0 | 10 | CDAE | null | COC(=O)N[C@H](C)CN[C@@H]1CCCc2cnccc21 | true | CCC(C)CC(C)CCC1CCCC2CCCCC21 | c1cc2c(cn1)CCCC2 | 263.341 | 72.9214 | 1.7931 | 4 | 2 |
CC[C@H](NC(=O)COc1ccsn1)[C@@H](O)C(C)C | 1,451,526,037 | FFVDIDNKCFAFOK-CABZTGNLSA-N | 272.37 | 1.434 | 0 | 10 | CDAE | null | CC[C@H](NC(=O)COc1ccsn1)[C@@H](O)C(C)C | true | CCC(CC(C)CCC1CCCC1)C(C)C(C)C | c1cnsc1 | 272.37 | 70.6755 | 1.4336 | 5 | 2 |
C[C@@H]1CCN(CC(=O)N(C)[C@H](C)c2ccccc2)C[C@H]1N | 251,582,002 | FCEVTYRFGGRUJT-IIAWOOMASA-N | 289.423 | 1.875 | 0 | 10 | CDAE | null | C[C@@H]1CCN(CC(=O)N(C)[C@H](C)c2ccccc2)C[C@H]1N | true | CC1CCC(CC(C)C(C)C(C)C2CCCCC2)CC1C | O=C(CN1CCCCC1)NCc1ccccc1 | 289.423 | 85.8234 | 1.8751 | 3 | 1 |
C[C@]1(C[C@H](O)C[C@@H]2CCCOCC2)COCCO1 | 2,085,788,573 | AKLXMUUHYRPKCE-MCIONIFRSA-N | 258.358 | 1.75 | 0 | 10 | CDAE | null | C[C@]1(C[C@H](O)C[C@@H]2CCCOCC2)COCCO1 | true | CC(CC1CCCCCC1)CC1(C)CCCCC1 | C1COCCC(CCCC2COCCO2)C1 | 258.358 | 68.5768 | 1.7497 | 4 | 1 |
CC[C@H](C)NCc1ccnc(N2CCO[C@H](C)[C@H]2C)n1 | 2,238,658,920 | DBUMQHLCANZQPC-YNEHKIRRSA-N | 278.4 | 1.978 | 0 | 10 | CDAE | null | CC[C@H](C)NCc1ccnc(N2CCO[C@H](C)[C@H]2C)n1 | true | CCC(C)CCC1CCCC(C2CCCC(C)C2C)C1 | c1cnc(N2CCOCC2)nc1 | 278.4 | 80.8467 | 1.9783 | 5 | 1 |
CCCN1CCCN(C[C@H](O)C2CCOCC2)C1=O | 2,353,512,047 | ZEPUKUBOMFHLBV-ZDUSSCGKSA-N | 270.373 | 1.312 | 0 | 10 | CDAE | null | CCCN1CCCN(C[C@H](O)C2CCOCC2)C1=O | true | CCCC1CCCC(CC(C)C2CCCCC2)C1C | O=C1NCCCN1CCC1CCOCC1 | 270.373 | 72.9998 | 1.3116 | 3 | 1 |
CC(C)[C@@H]1CC[C@H](N[C@@]2(C(=O)O)CCNC2(C)C)C1 | 2,350,201,193 | OIILEZYMNVFAAQ-TYNCELHUSA-N | 268.401 | 1.996 | 0 | 10 | CDAE | null | CC(C)[C@@H]1CC[C@H](N[C@@]2(C(=O)O)CCNC2(C)C)C1 | true | CC(C)C1CCC(CC2(C(C)C)CCCC2(C)C)C1 | C1CCC(NC2CCNC2)C1 | 268.401 | 76.1682 | 1.996 | 3 | 3 |
Cc1cc(F)cc(NC(=O)CCc2cnn(C)n2)c1 | 827,105,719 | LQHLUTUORKMNRJ-UHFFFAOYSA-N | 262.288 | 1.834 | 0 | 10 | CDAE | null | Cc1cc(F)cc(NC(=O)CCc2cnn(C)n2)c1 | true | CC1CCC(CCC(C)CC2CC(C)CC(C)C2)C1 | O=C(CCc1cn[nH]n1)Nc1ccccc1 | 262.288 | 69.0907 | 1.83392 | 4 | 1 |
CCOC(=O)c1cc(OC2CC3(C2)C[C@@H]3N)ncc1N | 2,198,998,961 | YEXWFDXUCWZCKP-PGMTZQPISA-N | 277.324 | 1.099 | 0 | 10 | CDAE | null | CCOC(=O)c1cc(OC2CC3(C2)C[C@@H]3N)ncc1N | true | CCCC(C)C1CC(CC2CC3(C2)CC3C)CCC1C | c1ccc(OC2CC3(CC3)C2)nc1 | 277.324 | 73.2813 | 1.0991 | 6 | 2 |
NC(=O)c1ccc(NCC23CCCN(CCC2)C3)nc1 | 705,824,169 | OENNOGZHXHYRNP-UHFFFAOYSA-N | 274.368 | 1.468 | 0 | 10 | CDAE | null | NC(=O)c1ccc(NCC23CCCN(CCC2)C3)nc1 | true | CC(C)C1CCC(CCC23CCCC(CCC2)C3)CC1 | c1ccc(NCC23CCCN(CCC2)C3)nc1 | 274.368 | 78.5856 | 1.4684 | 4 | 2 |
C[C@H]1C[C@](CN)(CN2CC[C@H](CO)C2(C)C)C[C@@H](C)O1 | 2,181,397,472 | PJBOGJWXBHIZMV-HLPPOEQASA-N | 284.444 | 1.612 | 0 | 10 | CDAE | null | C[C@@H]1C[C@@](CN)(CN2CC[C@H](CO)C2(C)C)C[C@H](C)O1 | false | CCC1CCC(CC2(CC)CC(C)CC(C)C2)C1(C)C | C1CCN(CC2CCOCC2)C1 | 284.444 | 81.5752 | 1.6117 | 4 | 2 |
CN[C@@H](C1=CCS(=O)(=O)CC1)[C@@H](O)c1ccc(F)cc1 | 2,232,548,236 | LHDVFMNOLGSBAF-KBPBESRZSA-N | 299.367 | 1.192 | 0 | 10 | CDAE | null | CN[C@@H](C1=CCS(=O)(=O)CC1)[C@@H](O)c1ccc(F)cc1 | true | CCC(C1CCC(C)(C)CC1)C(C)C1CCC(C)CC1 | O=S1(=O)CC=C(CCc2ccccc2)CC1 | 299.367 | 75.5613 | 1.192 | 4 | 2 |
Oc1nncc(N[C@H]2CC23CCNCC3)c1Br | 1,998,957,807 | NKOBZSSEEWGSFR-QMMMGPOBSA-N | 299.172 | 1.499 | 0 | 10 | CDAE | null | Oc1nncc(N[C@H]2CC23CCNCC3)c1Br | true | CC1CCCC(CC2CC23CCCCC3)C1C | c1cc(NC2CC23CCNCC3)cnn1 | 299.172 | 67.9612 | 1.4987 | 5 | 3 |
CN[C@@H](c1cnc(C)cn1)c1cn(C(F)F)cn1 | 2,257,140,080 | NJUKQCNEIIKTPK-JTQLQIEISA-N | 253.256 | 1.685 | 0 | 10 | CDAE | null | CN[C@@H](c1cnc(C)cn1)c1cn(C(F)F)cn1 | true | CCC(C1CCC(C)CC1)C1CCC(C(C)C)C1 | c1cnc(Cc2c[nH]cn2)cn1 | 253.256 | 61.1517 | 1.68542 | 5 | 1 |
CC1(C)[C@@H](N)C[C@]1(O)C(=O)c1cc(F)cc(F)c1 | 2,030,614,080 | NHSRVCNLIADRJW-GWCFXTLKSA-N | 255.264 | 1.636 | 0 | 10 | CDAE | null | CC1(C)[C@@H](N)C[C@]1(O)C(=O)c1cc(F)cc(F)c1 | true | CC1CC(C)CC(C(C)C2(C)CC(C)C2(C)C)C1 | O=C(c1ccccc1)C1CCC1 | 255.264 | 62.0117 | 1.6358 | 3 | 2 |
CC1CCN(C[C@H](O)CN(C)[C@H]2CCSC2)CC1 | 305,676,983 | MACGZVOOECXTAN-UONOGXRCSA-N | 272.458 | 1.517 | 0 | 10 | CDAE | null | CC1CCN(C[C@H](O)CN(C)[C@H]2CCSC2)CC1 | true | CC1CCC(CC(C)CC(C)C2CCCC2)CC1 | C1CCN(CCCNC2CCSC2)CC1 | 272.458 | 79.2048 | 1.5165 | 4 | 1 |
NC(=O)c1cccc(F)c1OCC1CC2(CNC2)C1 | 2,265,703,860 | LKCLKHPEHPIYQN-UHFFFAOYSA-N | 264.3 | 1.303 | 0 | 10 | CDAE | null | NC(=O)c1cccc(F)c1OCC1CC2(CNC2)C1 | true | CC(C)C1CCCC(C)C1CCC1CC2(CCC2)C1 | c1ccc(OCC2CC3(CNC3)C2)cc1 | 264.3 | 68.4396 | 1.303 | 3 | 2 |
Nc1ccn(CC(=O)Nc2cc(F)cc(F)c2F)n1 | 61,097,829 | YTUSAWLKDVBCPO-UHFFFAOYSA-N | 270.214 | 1.521 | 0 | 10 | CDAE | null | Nc1ccn(CC(=O)Nc2cc(F)cc(F)c2F)n1 | true | CC1CCC(CC(C)CC2CC(C)CC(C)C2C)C1 | O=C(Cn1cccn1)Nc1ccccc1 | 270.214 | 61.5851 | 1.5213 | 4 | 2 |
CN(c1nc(Cl)ncc1N)C1CCC2(CC1)OCCO2 | 1,942,000,911 | SRURXSSGLCLWJN-UHFFFAOYSA-N | 298.774 | 1.834 | 0 | 10 | CDAE | null | CN(c1nc(Cl)ncc1N)C1CCC2(CC1)OCCO2 | true | CC1CCC(C)C(C(C)C2CCC3(CCCC3)CC2)C1 | c1cc(NC2CCC3(CC2)OCCO3)ncn1 | 298.774 | 76.7484 | 1.8341 | 6 | 1 |
CCOc1ncc([C@H](NC)[C@@H](O)c2ncoc2C)cn1 | 2,234,838,343 | ZUFVGVJRIFYQKA-RYUDHWBXSA-N | 278.312 | 1.166 | 0 | 10 | CDAE | null | CCOc1ncc([C@H](NC)[C@@H](O)c2ncoc2C)cn1 | true | CCCC1CCC(C(CC)C(C)C2CCCC2C)CC1 | c1ncc(CCc2cocn2)cn1 | 278.312 | 71.2015 | 1.16582 | 7 | 2 |
C[C@H]1CN(CCN2CCC(C)(C(=N)N)CC2)C[C@@H]1C | 2,099,838,704 | GERUNCIOHHLGPF-STQMWFEESA-N | 266.433 | 1.612 | 0 | 10 | CDAE | null | C[C@H]1CN(CCN2CCC(C)(C(=N)N)CC2)C[C@@H]1C | true | CC1CC(CCC2CCC(C)(C(C)C)CC2)CC1C | C1CCN(CCN2CCCC2)CC1 | 266.433 | 80.4631 | 1.61227 | 3 | 2 |
CCN[C@@H](c1cn(C)nn1)[C@H](OC)c1ccccc1 | 311,687,736 | RWQHQVDJKNURPB-UONOGXRCSA-N | 260.341 | 1.853 | 0 | 10 | CDAE | null | CCN[C@@H](c1cn(C)nn1)[C@H](OC)c1ccccc1 | true | CCCC(C1CCC(C)C1)C(CC)C1CCCCC1 | c1ccc(CCc2c[nH]nn2)cc1 | 260.341 | 73.6127 | 1.8534 | 5 | 1 |
Oc1cc(-c2nc3cnc(Cl)nc3s2)ncn1 | 2,015,192,600 | DRHLKYMHOFOWFE-UHFFFAOYSA-N | 265.685 | 1.902 | 0 | 10 | CDAE | null | Oc1cc(-c2nc3cnc(Cl)nc3s2)ncn1 | true | CC1CCCC(C2CC3CCC(C)CC3C2)C1 | c1cc(-c2nc3cncnc3s2)ncn1 | 265.685 | 62.9108 | 1.9023 | 7 | 1 |
COc1cc(CN(C)[C@H](CCN)C(F)F)ccn1 | 2,058,218,897 | GDVGPXGJQRSOHP-SNVBAGLBSA-N | 259.3 | 1.505 | 0 | 10 | CDAE | null | COc1cc(CN(C)[C@H](CCN)C(F)F)ccn1 | true | CCCC(C(C)C)C(C)CC1CCCC(CC)C1 | c1ccncc1 | 259.3 | 65.7194 | 1.5045 | 4 | 1 |
CC(C)(C)NS(=O)(=O)NC[C@H]1CC[C@@H](CC(=O)O)C1 | 2,088,082,388 | ORABGNNRZPUVBS-ZJUUUORDSA-N | 292.401 | 1.1 | 0 | 10 | CDAE | null | CC(C)(C)NS(=O)(=O)NC[C@H]1CC[C@@H](CC(=O)O)C1 | true | CC(C)CC1CCC(CCC(C)(C)CC(C)(C)C)C1 | C1CCCC1 | 292.401 | 72.895 | 1.0999 | 3 | 3 |
CC(C)(C)OC(=O)N[C@H]1CC[C@@H]1CN=c1cc[nH]c(=N)[nH]1 | 2,241,977,653 | XREQBJLHPCFNFR-ZJUUUORDSA-N | 293.371 | 1.026 | 0 | 10 | CDAE | null | CC(C)(C)OC(=O)N[C@H]1CC[C@@H]1CN=c1cc[nH]c(=N)[nH]1 | true | CC1CCCC(CCC2CCC2CC(C)CC(C)(C)C)C1 | N=c1[nH]ccc(=NCC2CCC2)[nH]1 | 293.371 | 77.3098 | 1.02627 | 4 | 4 |
O[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1N1CCC2(CCNCC2)C1 | 2,076,522,512 | YVTXOXXNCGTSAG-XUXIUFHCSA-N | 250.386 | 1.221 | 0 | 10 | CDAE | null | O[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1N1CCC2(CCNCC2)C1 | true | CC1C2CCC(C2)C1C1CCC2(CCCCC2)C1 | C1CC2(CCN1)CCN(C1CC3CCC1C3)C2 | 250.386 | 71.3525 | 1.2213 | 3 | 2 |
C1CCO[C@H](CO[C@H]2[C@H]3CNC[C@@H]2COC3)CC1 | 2,068,796,629 | RYOBHEWXOJKQRE-CRWXNKLISA-N | 255.358 | 1.197 | 0 | 10 | CDAE | null | C1CCO[C@H](CO[C@@H]2[C@@H]3CNC[C@H]2COC3)CC1 | false | C1CCCC(CCC2C3CCCC2CCC3)CC1 | C1CCOC(COC2C3CNCC2COC3)CC1 | 255.358 | 68.6167 | 1.1966 | 4 | 1 |
COC(=O)c1ccc(CN(C)C[C@@H]2CCN2C)o1 | 2,066,403,664 | INGADQBZXUZRKG-JTQLQIEISA-N | 252.314 | 1.202 | 0 | 10 | CDAE | null | COC(=O)c1ccc(CN(C)C[C@@H]2CCN2C)o1 | true | CCC(C)C1CCC(CC(C)CC2CCC2C)C1 | c1coc(CNCC2CCN2)c1 | 252.314 | 67.4165 | 1.2021 | 5 | 0 |
Cc1nscc1[C@H](O)[C@@H]1CCc2nncn2C1 | 2,017,541,111 | HEPHEPJZJFQUGH-LDYMZIIASA-N | 250.327 | 1.339 | 0 | 10 | CDAE | null | Cc1nscc1[C@H](O)[C@@H]1CCc2nncn2C1 | true | CC1CCCC1C(C)C1CCC2CCCC2C1 | c1nscc1CC1CCc2nncn2C1 | 250.327 | 63.6438 | 1.33902 | 6 | 1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.