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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CCn1nnc(CN(C)Cc2ccc(Cl)nc2)n1 | 2,077,199,391 | MDSAYXLNJCEZSY-UHFFFAOYSA-N | 266.736 | 1.373 | 0 | 10 | CDAE | null | CCn1nnc(CN(C)Cc2ccc(Cl)nc2)n1 | true | CCC1CCC(CC(C)CC2CCC(C)CC2)C1 | c1cncc(CNCc2nn[nH]n2)c1 | 266.736 | 67.909 | 1.3734 | 6 | 0 |
CCCN[C@H](C(=O)OC)[C@H](C)OCC[C@@H](C)COC | 2,131,005,461 | MFPBGCUMNZNTIH-AGIUHOORSA-N | 275.389 | 1.605 | 0 | 10 | CDAE | null | CCCN[C@H](C(=O)OC)[C@H](C)OCC[C@@H](C)COC | true | CCCCC(C(C)CC)C(C)CCCC(C)CCC | 275.389 | 75.1687 | 1.6053 | 5 | 1 | |
COC[C@H](C)CC(=O)N[C@H]1CCN(C(=O)C=C(C)C)[C@@H]1C | 1,702,723,572 | MAOGOMQEWIWLBY-MCIONIFRSA-N | 296.411 | 1.731 | 0 | 10 | CDAE | null | COC[C@H](C)CC(=O)N[C@H]1CCN(C(=O)C=C(C)C)[C@@H]1C | true | CCCC(C)CC(C)CC1CCC(C(C)CC(C)C)C1C | C1CCNC1 | 296.411 | 82.8107 | 1.7308 | 3 | 1 |
C[C@H]1CCCN(c2nc(=N)[nH]cc2C2CC2)[C@@H]1CN | 2,225,205,684 | UNVYYPMAAIUBQO-JOYOIKCWSA-N | 261.373 | 1.33 | 0 | 10 | CDAE | null | C[C@H]1CCCN(c2nc(=N)[nH]cc2C2CC2)[C@@H]1CN | true | CCC1C(C)CCCC1C1CC(C)CCC1C1CC1 | N=c1nc(N2CCCCC2)c(C2CC2)c[nH]1 | 261.373 | 75.0038 | 1.33017 | 4 | 3 |
COc1ccc([C@H](O)CN2CCN(C)[C@@H]3C[C@@H]32)cc1F | 2,168,353,504 | CVSGSBRGDJNGNB-HZSPNIEDSA-N | 280.343 | 1.256 | 0 | 10 | CDAE | null | COc1ccc([C@H](O)CN2CCN(C)[C@@H]3C[C@@H]32)cc1F | true | CCC1CCC(C(C)CC2CCC(C)C3CC23)CC1C | c1ccc(CCN2CCNC3CC32)cc1 | 280.343 | 74.3078 | 1.256 | 4 | 1 |
CN(C[C@@H](O)C1CCCC1)C(=O)c1ccc(NN)cc1 | 2,167,597,322 | LUOUCDAKXPNNKT-CQSZACIVSA-N | 277.368 | 1.595 | 0 | 10 | CDAE | null | CN(C[C@@H](O)C1CCCC1)C(=O)c1ccc(NN)cc1 | true | CCC1CCC(C(C)C(C)CC(C)C2CCCC2)CC1 | O=C(NCCC1CCCC1)c1ccccc1 | 277.368 | 79.1774 | 1.5953 | 4 | 3 |
CC[C@@H]1C[C@@H]1CCN(C)Cc1c(CO)cnn1C | 2,220,947,636 | DQVNWAADSCSHKB-NEPJUHHUSA-N | 251.374 | 1.78 | 0 | 10 | CDAE | null | CC[C@@H]1C[C@@H]1CCN(C)Cc1c(CO)cnn1C | true | CCC1CC1CCC(C)CC1C(C)CCC1CC | c1cc(CNCCC2CC2)[nH]n1 | 251.374 | 71.9698 | 1.7804 | 4 | 1 |
COC(=O)c1cc(C)c(C(=O)NCCc2ccon2)o1 | 901,196,705 | GCDMSVBFBXXSND-UHFFFAOYSA-N | 278.264 | 1.335 | 0 | 10 | CDAE | null | COC(=O)c1cc(C)c(C(=O)NCCc2ccon2)o1 | true | CCC(C)C1CC(C)C(C(C)CCCC2CCCC2)C1 | O=C(NCCc1ccon1)c1ccco1 | 278.264 | 67.3247 | 1.33512 | 6 | 1 |
COC[C@H]1C[C@@H]1CNc1ccc(C(N)=S)nc1 | 2,015,789,981 | PPNOBOACFIZSEL-RKDXNWHRSA-N | 251.355 | 1.41 | 0 | 10 | CDAE | null | COC[C@H]1C[C@@H]1CNc1ccc(C(N)=S)nc1 | true | CCCC1CC1CCC1CCC(C(C)C)CC1 | c1cncc(NCC2CC2)c1 | 251.355 | 72.0871 | 1.4102 | 4 | 2 |
CN[C@@H]1CCCN([C@@H]2C(F)(F)C23CCCC3)C1=O | 2,036,243,244 | STPRFYXATXFHET-KOLCDFICSA-N | 258.312 | 1.775 | 0 | 10 | CDAE | null | CN[C@@H]1CCCN([C@@H]2C(F)(F)C23CCCC3)C1=O | true | CCC1CCCC(C2C(C)(C)C23CCCC3)C1C | O=C1CCCCN1C1CC12CCCC2 | 258.312 | 63.4307 | 1.7747 | 2 | 1 |
CN(C1CC(F)(F)C1)[C@@]1(C(=O)O)CC[C@@H](CCN)C1 | 2,346,489,273 | KBWPURBSCBUMCG-CABZTGNLSA-N | 276.327 | 1.688 | 0 | 10 | CDAE | null | CN(C1CC(F)(F)C1)[C@@]1(C(=O)O)CC[C@@H](CCN)C1 | true | CCCC1CCC(C(C)C)(C(C)C2CC(C)(C)C2)C1 | C1CCC(NC2CCC2)C1 | 276.327 | 67.1112 | 1.6882 | 3 | 2 |
CC(C)(C)c1nc([C@H](OCC(=O)O)[C@@H]2CCNC2)ns1 | 2,292,301,134 | PTYLFSKADBSNLE-PSASIEDQSA-N | 299.396 | 1.587 | 0 | 10 | CDAE | null | CC(C)(C)c1nc([C@H](OCC(=O)O)[C@@H]2CCNC2)ns1 | true | CC(C)CCC(C1CCCC1)C1CCC(C(C)(C)C)C1 | c1nc(CC2CCNC2)ns1 | 299.396 | 75.9145 | 1.5874 | 6 | 2 |
CC[C@@H]1CN(C[C@H]2CC[C@H](COC)C2)C[C@H]1CO | 2,312,014,459 | KQTCPYUNVYCZKH-XQLPTFJDSA-N | 255.402 | 1.999 | 0 | 10 | CDAE | null | CC[C@@H]1CN(C[C@H]2CC[C@H](COC)C2)C[C@H]1CO | true | CCCC1CCC(CC2CC(CC)C(CC)C2)C1 | C1CCC(CN2CCCC2)C1 | 255.402 | 73.5038 | 1.9994 | 3 | 1 |
CN=c1ccc(C(=O)N(C)C2CC(C)(COC)C2)c[nH]1 | 2,289,822,760 | XSFPDAYUTAQAIK-UHFFFAOYSA-N | 277.368 | 1.432 | 0 | 10 | CDAE | null | CN=c1ccc(C(=O)N(C)C2CC(C)(COC)C2)c[nH]1 | true | CCCC1(C)CC(C(C)C(C)C2CCC(CC)CC2)C1 | N=c1ccc(C(=O)NC2CCC2)c[nH]1 | 277.368 | 77.3782 | 1.4323 | 3 | 1 |
Cc1noc([C@H](C)N(C)C(=O)N[C@H]2[C@H]3CCC[C@H]32)n1 | 520,249,195 | QYFTUQWNAUMIHY-BBHBSTQDSA-N | 264.329 | 1.879 | 0 | 10 | CDAE | null | Cc1noc([C@H](C)N(C)C(=O)N[C@@H]2[C@@H]3CCC[C@@H]32)n1 | false | CC1CCC(C(C)C(C)C(C)CC2C3CCCC32)C1 | O=C(NCc1ncno1)NC1C2CCCC21 | 264.329 | 68.3637 | 1.87892 | 4 | 1 |
CN(C)CCCCN1CCC[C@@H](Cn2ccnn2)C1 | 2,087,060,562 | PMEYXRKTIIPOEI-CQSZACIVSA-N | 265.405 | 1.332 | 0 | 10 | CDAE | null | CN(C)CCCCN1CCC[C@@H](Cn2ccnn2)C1 | true | CC(C)CCCCC1CCCC(CC2CCCC2)C1 | c1cn(CC2CCCNC2)nn1 | 265.405 | 76.974 | 1.3319 | 5 | 0 |
CO[C@H]1CCCN(C(=O)N[C@H](CC(C)C)C(=O)O)C1 | 230,304,313 | BFPKBZVSHBNKDU-WDEREUQCSA-N | 272.345 | 1.306 | 0 | 10 | CDAE | null | CO[C@H]1CCCN(C(=O)N[C@H](CC(C)C)C(=O)O)C1 | true | CCC1CCCC(C(C)CC(CC(C)C)C(C)C)C1 | C1CCNCC1 | 272.345 | 71.0145 | 1.3061 | 3 | 2 |
Cc1nn[nH]c1C(=O)N1CC[C@H](CCNC/C=C\Cl)C1 | 1,501,600,006 | AIHXFTMRAWOMDT-SROOVFNMSA-N | 297.79 | 1.307 | 0 | 10 | CDAE | null | Cc1nn[nH]c1C(=O)N1CC[C@H](CCNC/C=C\Cl)C1 | true | CCCCCCCC1CCC(C(C)C2CCCC2C)C1 | O=C(c1cnn[nH]1)N1CCCC1 | 297.79 | 77.6099 | 1.30742 | 4 | 2 |
O=C(O)C1(CN(CCO)CC2CC2)CCCCC1 | 2,223,142,662 | AEQWDLRQDUZASF-UHFFFAOYSA-N | 255.358 | 1.726 | 0 | 10 | CDAE | null | O=C(O)C1(CN(CCO)CC2CC2)CCCCC1 | true | CCCC(CC1CC1)CC1(C(C)C)CCCCC1 | C1CCC(CNCC2CC2)CC1 | 255.358 | 69.4036 | 1.7258 | 3 | 2 |
C[C@H](NCC[C@]12COC[C@H](C1)C2)[C@@H]1CCCCN1 | 2,261,455,032 | DFVGNXJREDEUHB-ZQDZILKHSA-N | 252.402 | 1.923 | 0 | 10 | CDAE | null | C[C@H](NCC[C@]12COC[C@H](C1)C2)[C@@H]1CCCCN1 | true | CC(CCCC12CCCC(C1)C2)C1CCCCC1 | C1CCC(CNCCC23COCC(C2)C3)NC1 | 252.402 | 73.6994 | 1.9233 | 3 | 2 |
COCCC1CN(c2cncc(F)c2CCN)C1 | 2,034,794,509 | ZQWPDRZHTIYLGG-UHFFFAOYSA-N | 253.321 | 1.195 | 0 | 10 | CDAE | null | COCCC1CN(c2cncc(F)c2CCN)C1 | true | CCCCC1CC(C2CCCC(C)C2CCC)C1 | c1cncc(N2CCC2)c1 | 253.321 | 69.1494 | 1.1946 | 4 | 1 |
COc1csc([C@H](O)[C@@H](N)[C@H]2CC=CCC2)n1 | 2,019,440,411 | XVINPSZLAYOCMC-INTQDDNPSA-N | 254.355 | 1.869 | 0 | 10 | CDAE | null | COc1csc([C@H](O)[C@@H](N)[C@H]2CC=CCC2)n1 | true | CCC1CCC(C(C)C(C)C2CCCCC2)C1 | C1=CCC(CCc2nccs2)CC1 | 254.355 | 68.0822 | 1.8687 | 5 | 2 |
CO[C@@H]1[C@H](NCC[C@@H]2CCCCN2C)COC1(C)C | 1,911,096,009 | AAWKFIHCJWPHDG-BFHYXJOUSA-N | 270.417 | 1.643 | 0 | 10 | CDAE | null | CO[C@@H]1[C@H](NCC[C@@H]2CCCCN2C)COC1(C)C | true | CCC1C(CCCC2CCCCC2C)CCC1(C)C | C1CCC(CCNC2CCOC2)NC1 | 270.417 | 77.5047 | 1.6428 | 4 | 1 |
COc1nccc([C@@H](N)[C@@]2(O)C3C[C@@H]4C2[C@@H]4C3)c1Cl | 1,916,947,111 | FEKALYWOTUSUNP-ZQYNSLMWSA-N | 280.755 | 1.76 | 0 | 10 | CDAE | null | COc1nccc([C@@H](N)[C@@]2(O)C3C[C@@H]4C2[C@@H]4C3)c1Cl | true | CCC1CCCC(C(C)C2(C)C3CC4C(C3)C42)C1C | c1cc(CC2C3CC4C(C3)C24)ccn1 | 280.755 | 70.8712 | 1.7603 | 4 | 2 |
CCN[C@H](c1cnc(N(C)C)nc1)[C@](C)(O)CC | 2,082,761,963 | AZVQRYSEJGAQLV-DGCLKSJQSA-N | 252.362 | 1.354 | 0 | 10 | CDAE | null | CCN[C@H](c1cnc(N(C)C)nc1)[C@](C)(O)CC | true | CCCC(C1CCC(C(C)C)CC1)C(C)(C)CC | c1cncnc1 | 252.362 | 73.6915 | 1.3542 | 5 | 2 |
Cn1ccnc1CC(=O)[C@](C)(O)C1(Cl)CCCC1 | 2,318,274,026 | NFCGVLVCJLXHPA-LBPRGKRZSA-N | 270.76 | 1.834 | 0 | 10 | CDAE | null | Cn1ccnc1CC(=O)[C@](C)(O)C1(Cl)CCCC1 | true | CC1CCCC1CC(C)C(C)(C)C1(C)CCCC1 | O=C(Cc1ncc[nH]1)CC1CCCC1 | 270.76 | 69.5948 | 1.8343 | 4 | 1 |
C[C@@H](N[C@H]1CNCC1(C)C)C1CN(C(=O)OC(C)(C)C)C1 | 1,955,246,966 | SRQWTUVRWXASOP-YPMHNXCESA-N | 297.443 | 1.829 | 0 | 10 | CDAE | null | C[C@@H](N[C@H]1CNCC1(C)C)C1CN(C(=O)OC(C)(C)C)C1 | true | CC(CC1CCCC1(C)C)C1CC(C(C)CC(C)(C)C)C1 | C1CC(NCC2CNC2)CN1 | 297.443 | 84.3334 | 1.8294 | 4 | 2 |
CC[C@@]1(C(=O)O)CCCCN1C(=O)[C@H](N)C(C)C | 2,056,287,177 | SHJQCVMIYGIECC-MFKMUULPSA-N | 256.346 | 1.216 | 0 | 10 | CDAE | null | CC[C@@]1(C(=O)O)CCCCN1C(=O)[C@H](N)C(C)C | true | CCC1(C(C)C)CCCCC1C(C)C(C)C(C)C | C1CCNCC1 | 256.346 | 69.0352 | 1.2156 | 3 | 2 |
C[C@H](NCc1cnon1)[C@H](C)NC(=O)c1cccc(F)c1 | 1,505,550,025 | FFRIYOZNCSFLCJ-UWVGGRQHSA-N | 292.314 | 1.505 | 0 | 10 | CDAE | null | C[C@H](NCc1cnon1)[C@H](C)NC(=O)c1cccc(F)c1 | true | CC1CCCC(C(C)CC(C)C(C)CCC2CCCC2)C1 | O=C(NCCNCc1cnon1)c1ccccc1 | 292.314 | 73.9279 | 1.5053 | 5 | 2 |
COC[C@@H]1C[C@H]1CN1CCC[C@@H](c2ccncn2)C1 | 2,133,558,451 | YRGUVYHBAVTCLI-RDBSUJKOSA-N | 261.369 | 1.939 | 0 | 10 | CDAE | null | COC[C@@H]1C[C@H]1CN1CCC[C@@H](c2ccncn2)C1 | true | CCCC1CC1CC1CCCC(C2CCCCC2)C1 | c1cc(C2CCCN(CC3CC3)C2)ncn1 | 261.369 | 73.92 | 1.9385 | 4 | 0 |
OC[C@@H]1C[C@@H]2CCC[C@@H]2N1c1ccc2nncn2c1 | 2,226,733,077 | YOHACALWZKGTHK-DRZSPHRISA-N | 258.325 | 1.469 | 0 | 10 | CDAE | null | OC[C@@H]1C[C@@H]2CCC[C@@H]2N1c1ccc2nncn2c1 | true | CCC1CC2CCCC2C1C1CCC2CCCC2C1 | c1cc2nncn2cc1N1CCC2CCCC21 | 258.325 | 72.0858 | 1.469 | 5 | 1 |
CN[C@H](Cc1ncnn1CC(C)C)c1ncccn1 | 88,610,850 | ZRYDTYCMSIDIKX-LLVKDONJSA-N | 260.345 | 1.227 | 0 | 10 | CDAE | null | CN[C@H](Cc1ncnn1CC(C)C)c1ncccn1 | true | CCC(CC1CCCC1CC(C)C)C1CCCCC1 | c1cnc(CCc2ncn[nH]2)nc1 | 260.345 | 72.3967 | 1.2273 | 6 | 1 |
CCCC(=O)N(C)[C@H]1CCN(C[C@H]2CCc3ncnn32)C1 | 1,391,602,077 | JJTOLNZBKQPPTL-QWHCGFSZSA-N | 291.399 | 1.098 | 0 | 10 | CDAE | null | CCCC(=O)N(C)[C@H]1CCN(C[C@H]2CCc3ncnn32)C1 | true | CCCC(C)C(C)C1CCC(CC2CCC3CCCC32)C1 | c1nc2n(n1)C(CN1CCCC1)CC2 | 291.399 | 79.903 | 1.0982 | 5 | 0 |
CCN[C@@H](c1ccnc(OC)n1)[C@@H](O)[C@@H]1[C@H]2CCC[C@H]21 | 2,281,431,942 | FNCDFHHVAJJWIE-MYALOSSISA-N | 277.368 | 1.543 | 0 | 10 | CDAE | null | CCN[C@@H](c1ccnc(OC)n1)[C@@H](O)[C@H]1[C@@H]2CCC[C@@H]21 | false | CCCC(C1CCCC(CC)C1)C(C)C1C2CCCC21 | c1cc(CCC2C3CCCC32)ncn1 | 277.368 | 75.3295 | 1.5428 | 5 | 2 |
COc1cnc([C@]2(O)COC[C@@H]2CC(C)C)c(OC)n1 | 716,309,476 | GMFKKIAXIKAPMW-HZMBPMFUSA-N | 282.34 | 1.374 | 0 | 10 | CDAE | null | COc1cnc([C@]2(O)COC[C@@H]2CC(C)C)c(OC)n1 | true | CCC1CCC(C2(C)CCCC2CC(C)C)C(CC)C1 | c1cnc(C2CCOC2)cn1 | 282.34 | 72.7968 | 1.3739 | 6 | 1 |
COCCN(C1CC1)[C@@]1(CN)CC[C@@H](P(C)(C)=O)C1 | 2,104,499,409 | MDZTUSSZNAPCCT-KGLIPLIRSA-N | 288.372 | 1.97 | 0 | 10 | CDAE | null | COCCN(C1CC1)[C@@]1(CN)CC[C@@H](P(C)(C)=O)C1 | true | CCCCC(C1CC1)C1(CC)CCC(C(C)(C)C)C1 | C1CCC(NC2CC2)C1 | 288.372 | 80.4829 | 1.9699 | 4 | 1 |
CC[C@](C)(OC)[C@@H](Cc1cccnc1)OCCN | 2,263,007,906 | KURJNAJJVCQICC-KGLIPLIRSA-N | 252.358 | 1.783 | 0 | 10 | CDAE | null | CC[C@](C)(OC)[C@@H](Cc1cccnc1)OCCN | true | CCCCC(CC1CCCCC1)C(C)(CC)CC | c1ccncc1 | 252.358 | 72.4404 | 1.7831 | 4 | 1 |
COC(=O)c1ccccc1CN(OC)[C@H]1CCOC1 | 2,108,479,581 | GCONJMCPDSMGJL-LBPRGKRZSA-N | 265.309 | 1.626 | 0 | 10 | CDAE | null | COC(=O)c1ccccc1CN(OC)[C@H]1CCOC1 | true | CCC(C)C1CCCCC1CC(CC)C1CCCC1 | c1ccc(CNC2CCOC2)cc1 | 265.309 | 69.5575 | 1.6255 | 5 | 0 |
CCN[C@H](c1ncns1)[C@]1(O)C[C@@H]2C[C@H]1C[C@H]2OC | 2,329,507,728 | HADRWYQKJXFZCQ-ONYIWYLUSA-N | 283.397 | 1.365 | 0 | 10 | CDAE | null | CCN[C@H](c1ncns1)[C@]1(O)C[C@@H]2C[C@H]1C[C@H]2OC | true | CCCC(C1CCCC1)C1(C)CC2CC1CC2CC | c1nsc(CC2CC3CCC2C3)n1 | 283.397 | 72.9045 | 1.3647 | 6 | 2 |
CC(C)N1C[C@@H](CC(=O)O)C[C@@H](NCC2CC2)C1 | 250,474,933 | AALOZIJUWIDRTM-CHWSQXEVSA-N | 254.374 | 1.56 | 0 | 10 | CDAE | null | CC(C)N1C[C@@H](CC(=O)O)C[C@@H](NCC2CC2)C1 | true | CC(C)CC1CC(CCC2CC2)CC(C(C)C)C1 | C1CNCC(NCC2CC2)C1 | 254.374 | 71.5835 | 1.5596 | 3 | 2 |
CN[C@H](CN1CC[C@H](OC)C1(C)C)c1ccc(F)cn1 | 1,914,321,882 | JXTHENIGZMLKOC-KGLIPLIRSA-N | 281.375 | 1.981 | 0 | 10 | CDAE | null | CN[C@H](CN1CC[C@H](OC)C1(C)C)c1ccc(F)cn1 | true | CCC(CC1CCC(CC)C1(C)C)C1CCC(C)CC1 | c1ccc(CCN2CCCC2)nc1 | 281.375 | 77.0617 | 1.9805 | 4 | 1 |
CN1CC(=O)N(Cc2snc(Cl)c2Cl)C(=O)C1 | 2,019,366,474 | SQVYMTVGURCTHX-UHFFFAOYSA-N | 294.163 | 1.251 | 0 | 10 | CDAE | null | CN1CC(=O)N(Cc2snc(Cl)c2Cl)C(=O)C1 | true | CC1CC(C)C(CC2CCC(C)C2C)C(C)C1 | O=C1CNCC(=O)N1Cc1ccns1 | 294.163 | 65.188 | 1.2505 | 5 | 0 |
CC[C@](NC(=O)OC(C)(C)C)([C@@H](C)N)[C@@H](F)C(=O)O | 1,927,578,315 | GUWIRJWOBDGRTQ-LWINAJNOSA-N | 278.324 | 1.43 | 0 | 10 | CDAE | null | CC[C@](NC(=O)OC(C)(C)C)([C@@H](C)N)[C@@H](F)C(=O)O | true | CCC(CC(C)CC(C)(C)C)(C(C)C)C(C)C(C)C | 278.324 | 68.5729 | 1.4298 | 4 | 3 | |
CNC(=O)c1cccc(NS(=O)(=O)CC(F)F)c1 | 695,113,338 | AAIWSBXVSJZJMH-UHFFFAOYSA-N | 278.28 | 1.053 | 0 | 10 | CDAE | null | CNC(=O)c1cccc(NS(=O)(=O)CC(F)F)c1 | true | CCC(C)C1CCCC(CC(C)(C)CC(C)C)C1 | c1ccccc1 | 278.28 | 63.2457 | 1.053 | 3 | 2 |
C[C@@]1(CNCCCOCc2ccccc2)CC(=O)N1 | 1,881,618,752 | BDPKCLGNKSTKIU-HNNXBMFYSA-N | 262.353 | 1.462 | 0 | 10 | CDAE | null | C[C@@]1(CNCCCOCc2ccccc2)CC(=O)N1 | true | CC1CC(C)(CCCCCCCC2CCCCC2)C1 | O=C1CC(CNCCCOCc2ccccc2)N1 | 262.353 | 74.7494 | 1.4615 | 3 | 2 |
Cc1cc(=NC2C[C@H]3COC[C@@H]3C2)cc(C(N)=S)[nH]1 | 2,099,917,530 | AMJGIYGBXPPLOG-UWVGGRQHSA-N | 277.393 | 1.283 | 0 | 10 | CDAE | null | Cc1cc(=NC2C[C@H]3COC[C@@H]3C2)cc(C(N)=S)[nH]1 | true | CC1CC(CC2CC3CCCC3C2)CC(C(C)C)C1 | c1cc(=NC2CC3COCC3C2)cc[nH]1 | 277.393 | 77.8011 | 1.28302 | 3 | 2 |
CO[C@H]1C[C@H](C(=O)[C@]2(O)C[C@@H]3CC[C@H]2C3)C[C@H]1OC | 2,331,692,985 | GJDQOTWBGFRIQJ-JWOJSXKRSA-N | 268.353 | 1.547 | 0 | 10 | CDAE | null | CO[C@H]1C[C@H](C(=O)[C@]2(O)C[C@@H]3CC[C@H]2C3)C[C@H]1OC | true | CCC1CC(C(C)C2(C)CC3CCC2C3)CC1CC | O=C(C1CCCC1)C1CC2CCC1C2 | 268.353 | 69.7228 | 1.5466 | 4 | 1 |
CCCN[C@@H](c1cccnc1N)[C@](C)(O)C1(F)CC1 | 1,922,354,952 | ISXGVJSKOFZBQO-AAEUAGOBSA-N | 267.348 | 1.958 | 0 | 10 | CDAE | null | CCCN[C@@H](c1cccnc1N)[C@](C)(O)C1(F)CC1 | true | CCCCC(C1CCCCC1C)C(C)(C)C1(C)CC1 | c1cncc(CCC2CC2)c1 | 267.348 | 73.3809 | 1.9576 | 4 | 3 |
FC(F)COCCN(C[C@H]1CCCNC1)C1CC1 | 2,328,154,793 | QKJYZSVVONGLKK-NSHDSACASA-N | 262.344 | 1.732 | 0 | 10 | CDAE | null | FC(F)COCCN(C[C@H]1CCCNC1)C1CC1 | true | CC(C)CCCCC(CC1CCCCC1)C1CC1 | C1CNCC(CNC2CC2)C1 | 262.344 | 67.0117 | 1.7321 | 3 | 1 |
COC[C@H](N)[C@H](O)c1cc(F)cc(Br)c1F | 2,244,976,944 | YPUKGPLBHMDMFP-WCBMZHEXSA-N | 296.111 | 1.734 | 0 | 10 | CDAE | null | COC[C@H](N)[C@H](O)c1cc(F)cc(Br)c1F | true | CCCC(C)C(C)C1CC(C)CC(C)C1C | c1ccccc1 | 296.111 | 58.8692 | 1.7344 | 3 | 2 |
CNCc1cn(CCCOCCOC)nc1C1CC1 | 2,108,921,748 | WSMBDWGHHDOLSF-UHFFFAOYSA-N | 267.373 | 1.533 | 0 | 10 | CDAE | null | CNCc1cn(CCCOCCOC)nc1C1CC1 | true | CCCCCCCCC1CC(CCC)C(C2CC2)C1 | c1cc(C2CC2)n[nH]1 | 267.373 | 74.2777 | 1.533 | 5 | 1 |
CN(CCCN1CCCC1=O)CC[C@H]1CCCN(C)C1 | 2,171,734,670 | LIVVKNLZHPLHCJ-OAHLLOKOSA-N | 281.444 | 1.663 | 0 | 10 | CDAE | null | CN(CCCN1CCCC1=O)CC[C@H]1CCCN(C)C1 | true | CC(CCCC1CCCC1C)CCC1CCCC(C)C1 | O=C1CCCN1CCCNCCC1CCCNC1 | 281.444 | 82.766 | 1.6626 | 3 | 0 |
NN[C@@H](CCCC(F)(F)F)c1nccn2nccc12 | 2,136,001,005 | NJAPEAQDXCHUHN-QMMMGPOBSA-N | 273.262 | 1.966 | 0 | 10 | CDAE | null | NN[C@@H](CCCC(F)(F)F)c1nccn2nccc12 | true | CCC(CCCC(C)(C)C)C1CCCC2CCCC21 | c1cn2nccc2cn1 | 273.262 | 62.9571 | 1.9663 | 5 | 2 |
CNC[C@@H]1CC[C@@H](CN2CCCSC[C@H]2C2CC2)O1 | 2,088,008,272 | BJZCMXJMTWXHBO-KKUMJFAQSA-N | 284.469 | 1.971 | 0 | 10 | CDAE | null | CNC[C@@H]1CC[C@@H](CN2CCCSC[C@H]2C2CC2)O1 | true | CCCC1CCC(CC2CCCCCC2C2CC2)C1 | C1COC(CN2CCCSCC2C2CC2)C1 | 284.469 | 81.8487 | 1.9709 | 4 | 1 |
CC1CC(CS(=O)(=O)N2[C@H]3CC[C@@H](C3)[C@@H]2CO)C1 | 1,965,833,094 | OIHPPZJSEAQMLS-HWIRSSMVSA-N | 273.398 | 1.208 | 0 | 10 | CDAE | null | CC1CC(CS(=O)(=O)N2[C@H]3CC[C@@H](C3)[C@@H]2CO)C1 | true | CCC1C2CCC(C2)C1C(C)(C)CC1CC(C)C1 | O=S(=O)(CC1CCC1)N1CC2CCC1C2 | 273.398 | 69.5166 | 1.2075 | 3 | 1 |
CCn1ccnc1CNC(=O)[C@@]1(C(C)C)CCNC1 | 385,292,415 | ILAFUWFVZOZZEI-AWEZNQCLSA-N | 264.373 | 1.155 | 0 | 10 | CDAE | null | CCn1ccnc1CNC(=O)[C@@]1(C(C)C)CCNC1 | true | CCC1CCCC1CCC(C)C1(C(C)C)CCCC1 | O=C(NCc1ncc[nH]1)C1CCNC1 | 264.373 | 74.5054 | 1.1549 | 4 | 2 |
CCCn1nncc1[C@@H](NCC)[C@]1(C)CCCN1C | 2,098,729,762 | NGIHSYONWNMUTP-KGLIPLIRSA-N | 265.405 | 1.823 | 0 | 10 | CDAE | null | CCCn1nncc1[C@@H](NCC)[C@]1(C)CCCN1C | true | CCCC1CCCC1C(CCC)C1(C)CCCC1C | c1nn[nH]c1CC1CCCN1 | 265.405 | 76.9997 | 1.823 | 5 | 1 |
CCNC(=O)CC(=O)N[C@H]1C[C@H](NCC2=CCCCC2)C1 | 1,265,474,145 | LYPWAUQGMDABKN-HDJSIYSDSA-N | 293.411 | 1.25 | 0 | 10 | CDAE | null | CCNC(=O)CC(=O)N[C@H]1C[C@H](NCC2=CCCCC2)C1 | true | CCCC(C)CC(C)CC1CC(CCC2CCCCC2)C1 | C1=C(CNC2CCC2)CCCC1 | 293.411 | 82.8071 | 1.2498 | 3 | 3 |
C[C@@H]1[C@](C[C@H]2C[C@H]3C[C@H]3C2)(OCCN)CCS1(=O)=O | 2,276,461,919 | YQRLYEYABLXADP-POQQGIQPSA-N | 287.425 | 1.344 | 0 | 10 | CDAE | null | C[C@@H]1[C@](C[C@@H]2C[C@@H]3C[C@@H]3C2)(OCCN)CCS1(=O)=O | false | CCCCC1(CC2CC3CC3C2)CCC(C)(C)C1C | O=S1(=O)CCC(CC2CC3CC3C2)C1 | 287.425 | 74.5412 | 1.3437 | 4 | 1 |
CC(C)S(=O)(=O)N(C)[C@@]1(C(=O)O)CCOC(C)(C)C1 | 2,345,629,344 | BRAVOYQTBTVDGS-LBPRGKRZSA-N | 293.385 | 1.069 | 0 | 10 | CDAE | null | CC(C)S(=O)(=O)N(C)[C@@]1(C(=O)O)CCOC(C)(C)C1 | true | CC(C)C(C)(C)C(C)C1(C(C)C)CCCC(C)(C)C1 | C1CCOCC1 | 293.385 | 71.4506 | 1.0688 | 4 | 1 |
COCCN[C@@]1(c2nc3c(s2)CCCC3)CCN(C)C1 | 61,991,969 | YJECQPPKBQQSET-HNNXBMFYSA-N | 295.452 | 1.789 | 0 | 10 | CDAE | null | COCCN[C@@]1(c2nc3c(s2)CCCC3)CCN(C)C1 | true | CCCCCC1(C2CC3CCCCC3C2)CCC(C)C1 | C1CCc2sc(C3CCNC3)nc2C1 | 295.452 | 82.4267 | 1.7887 | 5 | 1 |
O=C1[C@H]2CCCCC[C@@H]2N1CCN1CCSCC1 | 2,026,871,917 | KDZSJMUZVJDNHY-STQMWFEESA-N | 268.426 | 1.826 | 0 | 10 | CDAE | null | O=C1[C@H]2CCCCC[C@@H]2N1CCN1CCSCC1 | true | CC1C2CCCCCC2C1CCC1CCCCC1 | O=C1C2CCCCCC2N1CCN1CCSCC1 | 268.426 | 75.841 | 1.8263 | 3 | 0 |
CC1(C)CC[C@@H](CNc2cnccc2C(=O)O)NC1 | 2,105,944,138 | FIJBIKVJZSNKSM-JTQLQIEISA-N | 263.341 | 1.97 | 0 | 10 | CDAE | null | CC1(C)CC[C@@H](CNc2cnccc2C(=O)O)NC1 | true | CC(C)C1CCCCC1CCC1CCC(C)(C)CC1 | c1cncc(NCC2CCCCN2)c1 | 263.341 | 74.4917 | 1.9699 | 4 | 3 |
O=c1[nH]c([C@H]2CCOC2)nc(C2CC2)c1Br | 85,450,097 | FLRONTPACQPOAG-ZETCQYMHSA-N | 285.141 | 1.914 | 0 | 10 | CDAE | null | O=c1[nH]c([C@H]2CCOC2)nc(C2CC2)c1Br | true | CC1CC(C2CCCC2)CC(C2CC2)C1C | O=c1cc(C2CC2)nc(C2CCOC2)[nH]1 | 285.141 | 62.7097 | 1.9137 | 3 | 1 |
CCCc1nc(CNC(=O)[C@@H]2[C@H]3CCNC[C@H]32)co1 | 2,104,286,967 | VVIRNUHFZPGQGY-DMDPSCGWSA-N | 263.341 | 1.099 | 0 | 10 | CDAE | null | CCCc1nc(CNC(=O)[C@H]2[C@@H]3CNCC[C@@H]32)co1 | false | CCCC1CCC(CCC(C)C2C3CCCCC32)C1 | O=C(NCc1cocn1)C1C2CCNCC21 | 263.341 | 70.3014 | 1.0988 | 4 | 2 |
CCN(C)c1cc(N(C)[C@@H]2CCCC[C@@H]2N)ncn1 | 2,101,984,907 | HVOMLBLXSIBKTL-NWDGAFQWSA-N | 263.389 | 1.639 | 0 | 10 | CDAE | null | CCN(C)c1cc(N(C)[C@@H]2CCCC[C@@H]2N)ncn1 | true | CCC(C)C1CCCC(C(C)C2CCCCC2C)C1 | c1cc(NC2CCCCC2)ncn1 | 263.389 | 79.6104 | 1.6388 | 5 | 1 |
CC1(C)C[C@H](C(=O)N2[C@@H](CN)CCC23CCC3)CO1 | 2,140,944,162 | ANZSLLATAWUJHG-NWDGAFQWSA-N | 266.385 | 1.674 | 0 | 10 | CDAE | null | CC1(C)C[C@H](C(=O)N2[C@@H](CN)CCC23CCC3)CO1 | true | CCC1CCC2(CCC2)C1C(C)C1CCC(C)(C)C1 | O=C(C1CCOC1)N1CCCC12CCC2 | 266.385 | 73.6424 | 1.6739 | 3 | 1 |
COC[C@@H](C)NC(=O)COC[C@H](C)NCc1ccccc1 | 1,914,653,228 | PMEROSSVOSUAED-UONOGXRCSA-N | 294.395 | 1.332 | 0 | 10 | CDAE | null | COC[C@@H](C)NC(=O)COC[C@H](C)NCc1ccccc1 | true | CCCC(C)CC(C)CCCC(C)CCC1CCCCC1 | c1ccccc1 | 294.395 | 83.0434 | 1.3324 | 4 | 2 |
CNC[C@](C)(OCC(=O)O)[C@@H]1CCc2ccccc2N1 | 2,291,698,261 | NKOBJOGXLPWTSD-ZFWWWQNUSA-N | 278.352 | 1.493 | 0 | 10 | CDAE | null | CNC[C@](C)(OCC(=O)O)[C@@H]1CCc2ccccc2N1 | true | CCCC(C)(CCC(C)C)C1CCC2CCCCC2C1 | c1ccc2c(c1)CCCN2 | 278.352 | 78.0932 | 1.4926 | 4 | 3 |
CC[C@@H]1CN(C(=O)[C@@H]2C[C@H](C)NC[C@H]2C)C[C@H]1N(C)C | 2,170,523,365 | JBYWERANNJTPKY-XLWJZTARSA-N | 281.444 | 1.419 | 0 | 10 | CDAE | null | CC[C@@H]1CN(C(=O)[C@@H]2C[C@H](C)NC[C@H]2C)C[C@H]1N(C)C | true | CCC1CC(C(C)C2CC(C)CCC2C)CC1C(C)C | O=C(C1CCNCC1)N1CCCC1 | 281.444 | 82.5717 | 1.4191 | 3 | 1 |
CCN(CCSC)C(=O)[C@@]1(C)CNCC1(F)F | 2,252,952,981 | MCVYCPSBVNJEGQ-SNVBAGLBSA-N | 266.357 | 1.443 | 0 | 10 | CDAE | null | CCN(CCSC)C(=O)[C@@]1(C)CNCC1(F)F | true | CCCCC(CC)C(C)C1(C)CCCC1(C)C | C1CCNC1 | 266.357 | 66.5597 | 1.4427 | 3 | 1 |
C[C@H](CNC(=O)[C@@]1(C)CCCOC1)NCc1cscn1 | 1,491,626,177 | VDODFYUYDFOVTH-RISCZKNCSA-N | 297.424 | 1.554 | 0 | 10 | CDAE | null | C[C@H](CNC(=O)[C@@]1(C)CCCOC1)NCc1cscn1 | true | CC(CCC1CCCC1)CCC(C)C1(C)CCCCC1 | O=C(NCCNCc1cscn1)C1CCCOC1 | 297.424 | 79.5854 | 1.5541 | 5 | 2 |
N[C@]1(C(=O)N[C@@H]2CC[C@H]3C[C@H]2CO3)C[C@@H]2CCC[C@@H]21 | 2,272,669,062 | HERBRMWMGNRAAX-JVFXBBKESA-N | 264.369 | 1.188 | 0 | 10 | CDAE | null | N[C@]1(C(=O)N[C@@H]2CC[C@H]3C[C@H]2CO3)C[C@@H]2CCC[C@@H]21 | true | CC(CC1CCC2CCC1C2)C1(C)CC2CCCC21 | O=C(NC1CCC2CC1CO2)C1CC2CCCC21 | 264.369 | 71.3781 | 1.1876 | 3 | 2 |
O=C(Cc1ccsc1)N1CCC(C2(O)COC2)CC1 | 2,271,476,026 | AFGRVLJLWRQYAS-UHFFFAOYSA-N | 281.377 | 1.291 | 0 | 10 | CDAE | null | O=C(Cc1ccsc1)N1CCC(C2(O)COC2)CC1 | true | CC(CC1CCCC1)C1CCC(C2(C)CCC2)CC1 | O=C(Cc1ccsc1)N1CCC(C2COC2)CC1 | 281.377 | 73.0958 | 1.2905 | 4 | 1 |
N[C@@H]1C[C@@]12C[C@@H]2C(=O)OCCCN1CCCCC1 | 2,256,259,889 | XZOZLXDUDCCYOL-YRGRVCCFSA-N | 252.358 | 1.143 | 0 | 10 | CDAE | null | N[C@@H]1C[C@@]12C[C@@H]2C(=O)OCCCN1CCCCC1 | true | CC(CCCCC1CCCCC1)C1CC12CC2C | O=C(OCCCN1CCCCC1)C1CC12CC2 | 252.358 | 68.9994 | 1.1429 | 4 | 1 |
COC1([C@H](N)CN2CC(CC(F)F)C2)CCCC1 | 2,052,488,212 | NSMLOSIDBGFZAO-LLVKDONJSA-N | 262.344 | 1.86 | 0 | 10 | CDAE | null | COC1([C@H](N)CN2CC(CC(F)F)C2)CCCC1 | true | CCC1(C(C)CC2CC(CC(C)C)C2)CCCC1 | C1CCC(CCN2CCC2)C1 | 262.344 | 66.7344 | 1.8599 | 3 | 1 |
CC1(C)CC(NC(=O)N2CC(C(N)=S)C2)CC(C)(C)O1 | 2,164,902,675 | DBHYYDUAKBFMNK-UHFFFAOYSA-N | 299.44 | 1.65 | 0 | 10 | CDAE | null | CC1(C)CC(NC(=O)N2CC(C(N)=S)C2)CC(C)(C)O1 | true | CC(C)C1CC(C(C)CC2CC(C)(C)CC(C)(C)C2)C1 | O=C(NC1CCOCC1)N1CCC1 | 299.44 | 82.6451 | 1.6501 | 3 | 2 |
CN[C@H]([C@@H]1C[C@@H]1C)[C@@]1(O)CCCN(C(C)(C)C)C1 | 2,040,834,649 | WDVLMOCRNLYZQJ-KYEXWDHISA-N | 254.418 | 1.856 | 0 | 10 | CDAE | null | CN[C@H]([C@@H]1C[C@@H]1C)[C@@]1(O)CCCN(C(C)(C)C)C1 | true | CCC(C1CC1C)C1(C)CCCC(C(C)(C)C)C1 | C1CNCC(CC2CC2)C1 | 254.418 | 75.6285 | 1.8558 | 3 | 2 |
CC[C@H]1CCCCN1C(=O)CN1CCCC(=O)CC1 | 1,850,953,493 | RIMJDCKEJRBLKH-ZDUSSCGKSA-N | 266.385 | 1.833 | 0 | 10 | CDAE | null | CC[C@H]1CCCCN1C(=O)CN1CCCC(=O)CC1 | true | CCC1CCCCC1C(C)CC1CCCC(C)CC1 | O=C1CCCN(CC(=O)N2CCCCC2)CC1 | 266.385 | 74.941 | 1.8325 | 3 | 0 |
N[C@H]1C[C@@H]2C[C@H](C1)N(C(=O)c1cccc(C(=O)O)c1)C2 | 2,357,170,643 | VKQNYXXTABJOHT-JIMOISOXSA-N | 274.32 | 1.337 | 0 | 10 | CDAE | null | N[C@H]1C[C@@H]2C[C@H](C1)N(C(=O)c1cccc(C(=O)O)c1)C2 | true | CC1CC2CC(C1)C(C(C)C1CCCC(C(C)C)C1)C2 | O=C(c1ccccc1)N1CC2CCCC1C2 | 274.32 | 73.5422 | 1.3366 | 3 | 2 |
CC(C)[C@]12CO[C@](CN[C@@H](C)[C@H]3CCNC3)(C1)C2 | 2,222,412,520 | GAIWYRZOTISBGF-AJNGGQMLSA-N | 252.402 | 1.779 | 0 | 10 | CDAE | null | CC(C)[C@]12CO[C@](CN[C@@H](C)[C@H]3CCNC3)(C1)C2 | true | CC(CCC12CCC(C(C)C)(C1)C2)C1CCCC1 | C1CC(CNCC23CC(CO2)C3)CN1 | 252.402 | 73.6294 | 1.7792 | 3 | 2 |
CCn1nc(Br)nc1[C@H](CC=C(C)C)NN | 1,905,505,051 | PHYDEVRCFZHRPT-QMMMGPOBSA-N | 288.193 | 1.921 | 0 | 10 | CDAE | null | CCn1nc(Br)nc1[C@H](CC=C(C)C)NN | true | CCC(CCC(C)C)C1CC(C)CC1CC | c1nc[nH]n1 | 288.193 | 67.5081 | 1.9212 | 5 | 2 |
O=C(O)[C@]1(N[C@@H]2CC23CC3)CCC12CCNCC2 | 2,324,198,776 | LOIATSUHHDUAPC-QMTHXVAHSA-N | 250.342 | 1.116 | 0 | 10 | CDAE | null | O=C(O)[C@]1(N[C@@H]2CC23CC3)CCC12CCNCC2 | true | CC(C)C1(CC2CC23CC3)CCC12CCCCC2 | C1CC2(CCN1)CCC2NC1CC12CC2 | 250.342 | 67.3452 | 1.1155 | 3 | 3 |
CC(C)[C@H](O)CNC(=O)NCCc1ccc2c(c1)OCO2 | 153,058,643 | CMOFIBJWZRQIFS-GFCCVEGCSA-N | 294.351 | 1.274 | 0 | 10 | CDAE | null | CC(C)[C@H](O)CNC(=O)NCCc1ccc2c(c1)OCO2 | true | CC(CCCC1CCC2CCCC2C1)CCC(C)C(C)C | c1ccc2c(c1)OCO2 | 294.351 | 78.5152 | 1.2739 | 4 | 3 |
Cc1nncn1CCN[C@@H]1CCC[C@@H]2CSC[C@@H]21 | 2,027,563,514 | WDFNUYPBLPBUEH-FRRDWIJNSA-N | 266.414 | 1.708 | 0 | 10 | CDAE | null | Cc1nncn1CCN[C@@H]1CCC[C@@H]2CSC[C@@H]21 | true | CC1CCCC1CCCC1CCCC2CCCC12 | c1nncn1CCNC1CCCC2CSCC21 | 266.414 | 74.7057 | 1.70782 | 5 | 1 |
O=C(NC1[C@H]2CCCC[C@H]12)[C@H]1CCC[C@H]1C(=O)O | 393,251,280 | HSXNXTKKYXRMHP-XWLWVQCSSA-N | 251.326 | 1.792 | 0 | 10 | CDAE | null | O=C(NC1[C@H]2CCCC[C@H]12)[C@H]1CCC[C@H]1C(=O)O | true | CC(C)C1CCCC1C(C)CC1C2CCCCC21 | O=C(NC1C2CCCCC21)C1CCCC1 | 251.326 | 65.8455 | 1.7921 | 2 | 2 |
Cc1cc(F)cc([C@H](NN)c2cnn3cccnc23)c1 | 2,237,142,264 | ONEDNEVJWYYQHC-ZDUSSCGKSA-N | 271.299 | 1.73 | 0 | 10 | CDAE | null | Cc1cc(F)cc([C@H](NN)c2cnn3cccnc23)c1 | true | CCC(C1CC(C)CC(C)C1)C1CCC2CCCCC21 | c1ccc(Cc2cnn3cccnc23)cc1 | 271.299 | 73.2901 | 1.72952 | 5 | 2 |
CNC1(COc2cc(N)ccc2C(N)=O)CCCCC1 | 2,198,912,265 | FHARQYRIPPKVBN-UHFFFAOYSA-N | 277.368 | 1.669 | 0 | 10 | CDAE | null | CNC1(COc2cc(N)ccc2C(N)=O)CCCCC1 | true | CCC1(CCC2CC(C)CCC2C(C)C)CCCCC1 | c1ccc(OCC2CCCCC2)cc1 | 277.368 | 79.743 | 1.6688 | 4 | 3 |
O=C([C@@H]1CCNC12CC2)N1[C@H]2CC[C@@H]1C[C@@H](F)C2 | 2,072,030,055 | UIMQZHSXIWNISP-YFKTTZPYSA-N | 252.333 | 1.62 | 0 | 10 | CDAE | null | O=C([C@@H]1CCNC12CC2)N1[C@@H]2CC[C@H]1C[C@H](F)C2 | false | CC1CC2CCC(C1)C2C(C)C1CCCC12CC2 | O=C(C1CCNC12CC2)N1C2CCCC1CC2 | 252.333 | 65.8607 | 1.62 | 2 | 1 |
CCCN=c1ccc(OC)c(N(C)C2(CN)CCC2)[nH]1 | 2,176,240,374 | UHYHQIBNWMIVKL-UHFFFAOYSA-N | 278.4 | 1.652 | 0 | 10 | CDAE | null | CCCN=c1ccc(OC)c(N(C)C2(CN)CCC2)[nH]1 | true | CCCCC1CCC(CC)C(C(C)C2(CC)CCC2)C1 | N=c1cccc(NC2CCC2)[nH]1 | 278.4 | 82.1051 | 1.6516 | 4 | 2 |
CC(C)C[C@H](CN(C)C)NC1[C@H](C)CNC[C@H]1C | 2,042,080,364 | IVVIEHASXGYZLM-MGPQQGTHSA-N | 255.45 | 1.796 | 0 | 10 | CDAE | null | CC(C)C[C@H](CN(C)C)NC1[C@H](C)CNC[C@H]1C | true | CC(C)CC(CC(C)C)CC1C(C)CCCC1C | C1CCNCC1 | 255.45 | 79.9184 | 1.7963 | 3 | 2 |
C[C@H]1[C@H](NCC2(O)CCCCC2)C2CCN1CC2 | 2,072,627,795 | JETYCFFQEFOKQE-JSGCOSHPSA-N | 252.402 | 1.754 | 0 | 10 | CDAE | null | C[C@H]1[C@H](NCC2(O)CCCCC2)C2CCN1CC2 | true | CC1C2CCC(CC2)C1CCC1(C)CCCCC1 | C1CCC(CNC2CN3CCC2CC3)CC1 | 252.402 | 73.5845 | 1.7539 | 3 | 2 |
CC(C)(O)[C@@](C)(N)C(=O)OC[C@H]1CC12CCCC2 | 2,077,651,244 | STBAAKFIYSHGNK-MFKMUULPSA-N | 255.358 | 1.598 | 0 | 10 | CDAE | null | CC(C)(O)[C@@](C)(N)C(=O)OC[C@H]1CC12CCCC2 | true | CC(CCC1CC12CCCC2)C(C)(C)C(C)(C)C | C1CCC2(C1)CC2 | 255.358 | 68.8572 | 1.5982 | 4 | 2 |
CN1CCCC[C@@H]1C(=O)N[C@H]1CCCC[C@@H]1C(=O)O | 257,669,345 | GPFPFPICUHGHKR-SDDRHHMPSA-N | 268.357 | 1.23 | 0 | 10 | CDAE | null | CN1CCCC[C@@H]1C(=O)N[C@H]1CCCC[C@@H]1C(=O)O | true | CC(C)C1CCCCC1CC(C)C1CCCCC1C | O=C(NC1CCCCC1)C1CCCCN1 | 268.357 | 71.7935 | 1.2303 | 3 | 2 |
COCCNc1ccccc1CNC(=O)c1ccnnc1 | 132,725,667 | XAZLUFNZSWCWHZ-UHFFFAOYSA-N | 286.335 | 1.465 | 0 | 10 | CDAE | null | COCCNc1ccccc1CNC(=O)c1ccnnc1 | true | CCCCCC1CCCCC1CCC(C)C1CCCCC1 | O=C(NCc1ccccc1)c1ccnnc1 | 286.335 | 80.0099 | 1.4649 | 5 | 2 |
COCCN1CC[C@H](N[C@@H](C)c2c(F)cncc2F)C1 | 285,534,146 | CVURWBSERREADG-QWRGUYRKSA-N | 285.338 | 1.731 | 0 | 10 | CDAE | null | COCCN1CC[C@H](N[C@@H](C)c2c(F)cncc2F)C1 | true | CCCCC1CCC(CC(C)C2C(C)CCCC2C)C1 | c1cc(CNC2CCNC2)ccn1 | 285.338 | 72.4247 | 1.7311 | 4 | 1 |
CCOC(=O)[C@@](C)(N)CCN(C)CCCOC(C)C | 382,845,273 | HFDCCPFCLXUQTD-AWEZNQCLSA-N | 274.405 | 1.404 | 0 | 10 | CDAE | null | CCOC(=O)[C@@](C)(N)CCN(C)CCCOC(C)C | true | CCCC(C)C(C)(C)CCC(C)CCCCC(C)C | 274.405 | 77.0444 | 1.4039 | 5 | 1 | |
O=C(C1C[C@@H]2CC[C@H](C1)S2)N1CC[C@@H]2NCC[C@@H]2C1 | 716,064,354 | UOYZNRRIVSXWRR-JWURUJNWSA-N | 280.437 | 1.871 | 0 | 10 | CDAE | null | O=C(C1C[C@H]2CC[C@@H](C1)S2)N1CC[C@@H]2NCC[C@@H]2C1 | false | CC(C1CC2CCC(C2)C1)C1CCC2CCCC2C1 | O=C(C1CC2CCC(C1)S2)N1CCC2NCCC2C1 | 280.437 | 78.2197 | 1.871 | 3 | 1 |
CN[C@@H](c1nc2nccnc2s1)[C@@H](O)C1CC(C)C1 | 2,268,541,365 | XHRVHOMLRZXNBS-BMNUFHGDSA-N | 278.381 | 1.754 | 0 | 10 | CDAE | null | CN[C@@H](c1nc2nccnc2s1)[C@@H](O)C1CC(C)C1 | true | CCC(C1CC2CCCCC2C1)C(C)C1CC(C)C1 | c1cnc2sc(CCC3CCC3)nc2n1 | 278.381 | 74.9055 | 1.7538 | 6 | 2 |
CCOC(=O)C1(C(=O)N2C[C@H]3COC[C@@]3(C)C2)CCC1 | 598,226,003 | MHWAJAUNQDGRQO-SMDDNHRTSA-N | 281.352 | 1.215 | 0 | 10 | CDAE | null | CCOC(=O)C1(C(=O)N2C[C@H]3COC[C@@]3(C)C2)CCC1 | true | CCCC(C)C1(C(C)C2CC3CCCC3(C)C2)CCC1 | O=C(C1CCC1)N1CC2COCC2C1 | 281.352 | 71.913 | 1.2147 | 4 | 0 |
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