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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CCCN1[C@@H](C)CN([C@@H](CN)C2(OC)CCC2)C[C@H]1C | 2,186,961,669 | GQLPMBCUWBAFLL-ZNMIVQPWSA-N | 283.46 | 1.687 | 0 | 10 | CDAE | null | CCCN1[C@H](C)CN([C@@H](CN)C2(OC)CCC2)C[C@@H]1C | false | CCCC1C(C)CC(C(CC)C2(CC)CCC2)CC1C | C1CC(CN2CCNCC2)C1 | 283.46 | 83.9274 | 1.6874 | 4 | 1 |
C[C@@H]1CCCC[C@H]1OCCNC(=O)c1cncnc1N | 185,422,692 | GAPDLLWEWJJCRY-ZYHUDNBSSA-N | 278.356 | 1.384 | 0 | 10 | CDAE | null | C[C@@H]1CCCC[C@H]1OCCNC(=O)c1cncnc1N | true | CC1CCCCC1CCCCC(C)C1CCCCC1C | O=C(NCCOC1CCCCC1)c1cncnc1 | 278.356 | 76.1496 | 1.3839 | 5 | 2 |
Cc1cnoc1C(=O)N[C@@H]1C[C@@H]2CSC[C@H](C1)[C@@H]2N | 2,341,166,052 | RQBHLNMZVJCDOQ-BIBSGERRSA-N | 281.381 | 1.182 | 0 | 10 | CDAE | null | Cc1cnoc1C(=O)N[C@H]1C[C@H]2CSC[C@@H](C1)[C@H]2N | false | CC1CCCC1C(C)CC1CC2CCCC(C1)C2C | O=C(NC1CC2CSCC(C2)C1)c1ccno1 | 281.381 | 74.0086 | 1.18172 | 5 | 2 |
CC1(C)[C@H](CN)C[C@]1(O)C(=O)C[C@H]1C[C@@]12CCCOC2 | 2,198,330,348 | PSKHFXQUPQVDOD-RKLWJJNISA-N | 281.396 | 1.498 | 0 | 10 | CDAE | null | CC1(C)[C@H](CN)C[C@]1(O)C(=O)C[C@H]1C[C@@]12CCCOC2 | true | CCC1CC(C)(C(C)CC2CC23CCCCC3)C1(C)C | O=C(CC1CC12CCCOC2)C1CCC1 | 281.396 | 76.1092 | 1.4982 | 4 | 2 |
COC[C@H](C)CC(=O)N1[C@@H](CO)C[C@H]2CCCC[C@H]21 | 2,333,973,698 | XMROSDAOBDDJCI-AAVRWANBSA-N | 269.385 | 1.811 | 0 | 10 | CDAE | null | COC[C@H](C)CC(=O)N1[C@@H](CO)C[C@H]2CCCC[C@H]21 | true | CCCC(C)CC(C)C1C(CC)CC2CCCCC21 | C1CCC2NCCC2C1 | 269.385 | 73.7398 | 1.811 | 3 | 1 |
O[C@@H]1C[C@@H]2C[C@H](C1)CN2C[C@@H]1CC12CCOCC2 | 2,077,528,116 | QJTIJSZJPOAFCE-RFGFWPKPSA-N | 251.37 | 1.648 | 0 | 10 | CDAE | null | O[C@H]1C[C@H]2C[C@@H](C1)N(C[C@@H]1CC13CCOCC3)C2 | false | CC1CC2CC(C1)C(CC1CC13CCCCC3)C2 | C1CC2CC(C1)N(CC1CC13CCOCC3)C2 | 251.37 | 69.3018 | 1.6483 | 3 | 1 |
CCC(C)(C)[C@@H](O)C(=O)Nc1nc([C@@H](C)OC)ns1 | 1,365,195,300 | RSZLDTYCRMKQDP-SFYZADRCSA-N | 287.385 | 1.981 | 0 | 10 | CDAE | null | CCC(C)(C)[C@@H](O)C(=O)Nc1nc([C@@H](C)OC)ns1 | true | CCC(C)C1CCC(CC(C)C(C)C(C)(C)CC)C1 | c1ncsn1 | 287.385 | 74.0415 | 1.9811 | 6 | 2 |
C[C@@H]1[C@H](CN(C)CCCC[C@](C)(N)C(=O)O)C1(F)F | 2,097,319,855 | BSNKFEDDXWNHRB-SCVCMEIPSA-N | 278.343 | 1.792 | 0 | 10 | CDAE | null | C[C@@H]1[C@H](CN(C)CCCC[C@](C)(N)C(=O)O)C1(F)F | true | CC(CCCCC(C)(C)C(C)C)CC1C(C)C1(C)C | C1CC1 | 278.343 | 69.1772 | 1.7917 | 3 | 2 |
N[C@@H]1CCC[C@@H]1[C@@H](O)C(=O)c1c(F)cc(F)cc1F | 2,341,566,971 | FUOYALKHDCKMCC-HNBZJPLGSA-N | 273.254 | 1.775 | 0 | 10 | CDAE | null | N[C@@H]1CCC[C@@H]1[C@@H](O)C(=O)c1c(F)cc(F)cc1F | true | CC1CC(C)C(C(C)C(C)C2CCCC2C)C(C)C1 | O=C(CC1CCCC1)c1ccccc1 | 273.254 | 61.9697 | 1.7749 | 3 | 2 |
C[C@H]1CN[C@@H](C(=O)N2CC(SC(C)(C)C)C2)C1 | 1,997,060,153 | GHKHFMWNSAGPBZ-MWLCHTKSSA-N | 256.415 | 1.727 | 0 | 10 | CDAE | null | C[C@H]1CN[C@@H](C(=O)N2CC(SC(C)(C)C)C2)C1 | true | CC1CCC(C(C)C2CC(CC(C)(C)C)C2)C1 | O=C(C1CCCN1)N1CCC1 | 256.415 | 73.2837 | 1.7269 | 3 | 1 |
CN(C[C@@H](N)COCc1ccccc1)C[C@@]1(C)CCOC1 | 1,931,723,406 | MCPLGQRIKAFJIX-IAGOWNOFSA-N | 292.423 | 1.889 | 0 | 10 | CDAE | null | CN(C[C@@H](N)COCc1ccccc1)C[C@@]1(C)CCOC1 | true | CC(CCCC1CCCCC1)CC(C)CC1(C)CCCC1 | c1ccc(COCCCNCC2CCOC2)cc1 | 292.423 | 85.1134 | 1.8889 | 4 | 1 |
CCn1cc(CCN2CCC[C@H]2CCCNC(C)=O)cn1 | 1,713,423,819 | DDWBPLVOAONUBF-MRXNPFEDSA-N | 292.427 | 1.826 | 0 | 10 | CDAE | null | CCn1cc(CCN2CCC[C@H]2CCCNC(C)=O)cn1 | true | CCC1CCC(CCC2CCCC2CCCCC(C)C)C1 | c1n[nH]cc1CCN1CCCC1 | 292.427 | 84.1177 | 1.8262 | 4 | 1 |
CC[C@@H]1C[C@@H](N(C)[C@@H](CC(=N)NO)C(C)C)CO1 | 2,031,892,630 | OBEROPICQCDDON-UTUOFQBUSA-N | 257.378 | 1.856 | 0 | 10 | CDAE | null | CC[C@@H]1C[C@@H](N(C)[C@@H](CC(=N)NO)C(C)C)CO1 | true | CCC(C)CC(C(C)C)C(C)C1CCC(CC)C1 | C1CCOC1 | 257.378 | 72.0909 | 1.85647 | 4 | 3 |
CCOCCC(=O)Nc1cc(CCCN)ccn1 | 2,320,932,886 | SFOJJEPVFABOEC-UHFFFAOYSA-N | 251.33 | 1.338 | 0 | 10 | CDAE | null | CCOCCC(=O)Nc1cc(CCCN)ccn1 | true | CCCCCC(C)CC1CCCC(CCCC)C1 | c1ccncc1 | 251.33 | 71.3521 | 1.338 | 4 | 2 |
COCCCN[C@@H](C)[C@@H](C)NC(=O)c1c(C)ccn1C | 1,717,408,289 | XNFQPZAMZZANEV-QWHCGFSZSA-N | 281.4 | 1.466 | 0 | 10 | CDAE | null | COCCCN[C@@H](C)[C@@H](C)NC(=O)c1c(C)ccn1C | true | CCCCCCC(C)C(C)CC(C)C1C(C)CCC1C | c1cc[nH]c1 | 281.4 | 81.0359 | 1.46642 | 4 | 2 |
CC(C)[C@](C)(O)CNC(=O)[C@]1(N)C[C@@H]2CCCC[C@@H]21 | 2,272,697,448 | DKVBGTKDXGWLPB-VIRABCJISA-N | 268.401 | 1.417 | 0 | 10 | CDAE | null | CC(C)[C@](C)(O)CNC(=O)[C@]1(N)C[C@@H]2CCCC[C@@H]21 | true | CC(C)C(C)(C)CCC(C)C1(C)CC2CCCCC21 | C1CCC2CCC2C1 | 268.401 | 75.4549 | 1.4172 | 3 | 3 |
C[C@@H]1COC[C@@H](C(=O)NCC2(CC3CC3)CCC2)N1 | 2,133,354,827 | DOKWXOURHSQEDL-YPMHNXCESA-N | 266.385 | 1.45 | 0 | 10 | CDAE | null | C[C@@H]1COC[C@@H](C(=O)NCC2(CC3CC3)CCC2)N1 | true | CC1CCCC(C(C)CCC2(CC3CC3)CCC2)C1 | O=C(NCC1(CC2CC2)CCC1)C1COCCN1 | 266.385 | 73.8394 | 1.4499 | 3 | 2 |
NC[C@]12C[C@H](C1)[C@H]([C@H](O)C[C@H]1C[C@H]3CC[C@H]1C3)CO2 | 2,342,997,077 | WYFVIIFHERYKIN-ORMONKSWSA-N | 265.397 | 1.928 | 0 | 10 | CDAE | null | NC[C@]12C[C@H](C1)[C@H]([C@H](O)C[C@H]1C[C@H]3CC[C@H]1C3)CO2 | true | CCC12CCC(C(C)CC3CC4CCC3C4)C(C1)C2 | C1CC2CC1CC2CCC1COC2CC1C2 | 265.397 | 73.5132 | 1.9275 | 3 | 2 |
CCOC(=O)[C@H](C[C@@H](O)C(C)(C)C)N1CC(C(F)F)C1 | 2,172,645,572 | JZGRHIZIBHXPME-WDEREUQCSA-N | 293.354 | 1.912 | 0 | 10 | CDAE | null | CCOC(=O)[C@H](C[C@@H](O)C(C)(C)C)N1CC(C(F)F)C1 | true | CCCC(C)C(CC(C)C(C)(C)C)C1CC(C(C)C)C1 | C1CNC1 | 293.354 | 71.5668 | 1.9121 | 4 | 1 |
CNC[C@H]1CCCN(CCOC)[C@H]1c1coc(C)n1 | 2,111,568,253 | VDCLAINXNQZTQW-TZMCWYRMSA-N | 267.373 | 1.602 | 0 | 10 | CDAE | null | CNC[C@H]1CCCN(CCOC)[C@H]1c1coc(C)n1 | true | CCCCC1CCCC(CCC)C1C1CCC(C)C1 | c1nc(C2CCCCN2)co1 | 267.373 | 74.0807 | 1.60192 | 5 | 1 |
Cc1nn([C@H]2CCCN3CCSC[C@H]23)cc1N | 716,640,462 | WEIXESKMWQKYSA-NWDGAFQWSA-N | 252.387 | 1.526 | 0 | 10 | CDAE | null | Cc1nn([C@H]2CCCN3CCSC[C@H]23)cc1N | true | CC1CC(C2CCCC3CCCCC32)CC1C | c1cnn(C2CCCN3CCSCC23)c1 | 252.387 | 72.3334 | 1.52602 | 5 | 1 |
O[C@@H]1CNC[C@@H](c2nc([C@@H]3C[C@H]4CCC[C@H]43)no2)C1 | 2,328,980,991 | USUJSDMMPSCUGA-YBXAARCKSA-N | 263.341 | 1.411 | 0 | 10 | CDAE | null | O[C@@H]1CNC[C@@H](c2nc([C@@H]3C[C@H]4CCC[C@H]43)no2)C1 | true | CC1CCCC(C2CCC(C3CC4CCCC43)C2)C1 | C1CNCC(c2nc(C3CC4CCCC43)no2)C1 | 263.341 | 68.7215 | 1.411 | 5 | 2 |
CCOC(=O)CCCCCN1C[C@@H](N)CC1(C)C | 1,925,248,620 | REDZIAYSYQCELA-LBPRGKRZSA-N | 256.39 | 1.922 | 0 | 10 | CDAE | null | CCOC(=O)CCCCCN1C[C@@H](N)CC1(C)C | true | CCCC(C)CCCCCC1CC(C)CC1(C)C | C1CCNC1 | 256.39 | 73.3454 | 1.9215 | 4 | 1 |
CCn1cncc1[C@@H](CCOCC(F)(F)F)NN | 1,918,447,934 | AXPWIVBDNMECSR-MRVPVSSYSA-N | 266.267 | 1.376 | 0 | 10 | CDAE | null | CCn1cncc1[C@@H](CCOCC(F)(F)F)NN | true | CCC(CCCCC(C)(C)C)C1CCCC1CC | c1c[nH]cn1 | 266.267 | 59.4561 | 1.3764 | 5 | 2 |
CCOC(=O)[C@]1(F)CNCC12CCC(N(C)C)CC2 | 715,187,409 | QVAVLJVWWOMAFG-UXUKBGGZSA-N | 272.364 | 1.352 | 0 | 10 | CDAE | null | CCOC(=O)[C@]1(F)CNCC12CCC(N(C)C)CC2 | true | CCCC(C)C1(C)CCCC12CCC(C(C)C)CC2 | C1CCC2(CC1)CCNC2 | 272.364 | 71.7177 | 1.3516 | 4 | 1 |
CCC[C@H]1CN([C@@H](CN)c2coc(C)n2)CCO1 | 2,048,912,266 | OKORCKWVXBCSMV-AAEUAGOBSA-N | 253.346 | 1.484 | 0 | 10 | CDAE | null | CCC[C@H]1CN([C@@H](CN)c2coc(C)n2)CCO1 | true | CCCC1CCCC(C(CC)C2CCC(C)C2)C1 | c1nc(CN2CCOCC2)co1 | 253.346 | 69.2564 | 1.48372 | 5 | 1 |
Cn1nccc1[C@H](N)c1ccnn1Cc1ccccc1 | 1,884,108,891 | ZRBFILLFXSPJCJ-HNNXBMFYSA-N | 267.336 | 1.713 | 0 | 10 | CDAE | null | Cn1nccc1[C@H](N)c1ccnn1Cc1ccccc1 | true | CC1CCCC1C(C)C1CCCC1CC1CCCCC1 | c1ccc(Cn2nccc2Cc2ccn[nH]2)cc1 | 267.336 | 77.0094 | 1.713 | 5 | 1 |
CCC[C@@H]1CCCN(C[C@@H](C)N2CC(N)C2)CC1 | 2,068,007,945 | CWIBNMBXDRTUSJ-ZIAGYGMSSA-N | 253.434 | 1.92 | 0 | 10 | CDAE | null | CCC[C@@H]1CCCN(C[C@@H](C)N2CC(N)C2)CC1 | true | CCCC1CCCC(CC(C)C2CC(C)C2)CC1 | C1CCCN(CCN2CCC2)CC1 | 253.434 | 77.6994 | 1.92 | 3 | 1 |
CCN[C@@H](C[C@H]1C[C@@H](OC)C1)c1cn(C)nc1OC | 2,111,601,150 | MUYZAAVBGHUCHO-LOWVWBTDSA-N | 267.373 | 1.894 | 0 | 10 | CDAE | null | CCN[C@@H](C[C@H]1C[C@@H](OC)C1)c1cn(C)nc1OC | true | CCCC(CC1CC(CC)C1)C1CC(C)CC1CC | c1n[nH]cc1CCC1CCC1 | 267.373 | 74.3157 | 1.8944 | 5 | 1 |
CN1CCNC[C@H]1CNc1ccc(OC(F)(F)F)cc1 | 2,162,473,899 | KQOVDUQDGXMDRN-NSHDSACASA-N | 289.301 | 1.901 | 0 | 10 | CDAE | null | CN1CCNC[C@H]1CNc1ccc(OC(F)(F)F)cc1 | true | CC1CCCCC1CCC1CCC(CC(C)(C)C)CC1 | c1ccc(NCC2CNCCN2)cc1 | 289.301 | 70.9024 | 1.9007 | 4 | 2 |
CCn1nc(C)c(C=O)c1N1CCO[C@@H](C2CC2)C1 | 2,266,681,087 | OHWOPVRYTXLMBJ-CYBMUJFWSA-N | 263.341 | 1.639 | 0 | 10 | CDAE | null | CCn1nc(C)c(C=O)c1N1CCO[C@@H](C2CC2)C1 | true | CCC1CC(C)C(CC)C1C1CCCC(C2CC2)C1 | c1cc(N2CCOC(C3CC3)C2)[nH]n1 | 263.341 | 72.7025 | 1.63912 | 5 | 0 |
O=C1O[C@H](CNCc2ccnn2CC2CC2)CN1C1CC1 | 850,340,835 | ZGOGOTXNWWKNDR-CQSZACIVSA-N | 290.367 | 1.366 | 0 | 10 | CDAE | null | O=C1O[C@H](CNCc2ccnn2CC2CC2)CN1C1CC1 | true | CC1CC(CCCC2CCCC2CC2CC2)CC1C1CC1 | O=C1OC(CNCc2ccnn2CC2CC2)CN1C1CC1 | 290.367 | 76.6547 | 1.3659 | 5 | 1 |
C[C@@H]1C[C@]1(C)CN1C(=O)C(C)(C)NC(=O)C1(C)C | 2,070,953,934 | ZAHVYKMDTGRMME-YMTOWFKASA-N | 252.358 | 1.548 | 0 | 10 | CDAE | null | C[C@@H]1C[C@]1(C)CN1C(=O)C(C)(C)NC(=O)C1(C)C | true | CC1C(CC2(C)CC2C)C(C)(C)C(C)CC1(C)C | O=C1CN(CC2CC2)C(=O)CN1 | 252.358 | 69.9017 | 1.5481 | 2 | 1 |
C[C@@H]1CCOCC[C@@H]1N[C@@H]1CC[C@H]2CNC[C@@H]2C1 | 2,046,727,756 | RQTVDLJMENOEIU-FQKPHLNHSA-N | 252.402 | 1.779 | 0 | 10 | CDAE | null | C[C@@H]1CCOCC[C@@H]1N[C@@H]1CC[C@H]2CNC[C@@H]2C1 | true | CC1CCCCCC1CC1CCC2CCCC2C1 | C1COCCC(NC2CCC3CNCC3C2)C1 | 252.402 | 73.6294 | 1.7792 | 3 | 2 |
CCOC(=O)c1cc(CN2CC[C@@H]3COC[C@H]3C2)[nH]c1C | 597,229,806 | JWDYHBLGHKEMAW-CHWSQXEVSA-N | 292.379 | 1.968 | 0 | 10 | CDAE | null | CCOC(=O)c1cc(CN2CC[C@@H]3COC[C@H]3C2)[nH]c1C | true | CCCC(C)C1CC(CC2CCC3CCCC3C2)CC1C | c1c[nH]c(CN2CCC3COCC3C2)c1 | 292.379 | 79.1792 | 1.96812 | 4 | 1 |
CN(C)S(=O)(=O)CCNC1(C)CC(C(F)(F)F)C1 | 2,253,658,326 | NTQLAFMZWDSHGU-UHFFFAOYSA-N | 288.335 | 1.198 | 0 | 10 | CDAE | null | CN(C)S(=O)(=O)CCNC1(C)CC(C(F)(F)F)C1 | true | CC(C)C(C)(C)CCCC1(C)CC(C(C)(C)C)C1 | C1CCC1 | 288.335 | 62.6605 | 1.1984 | 3 | 1 |
CN(C[C@@H]1CC2(CC2)CO1)c1nc2sccn2c1CO | 2,166,393,528 | GKXRBASJURQWBE-JTQLQIEISA-N | 293.392 | 1.893 | 0 | 10 | CDAE | null | CN(C[C@@H]1CC2(CC2)CO1)c1nc2sccn2c1CO | true | CCC1C(C(C)CC2CCC3(CC3)C2)CC2CCCC21 | c1cn2cc(NCC3CC4(CC4)CO3)nc2s1 | 293.392 | 78.2858 | 1.8934 | 6 | 1 |
CCC[C@](O)(CN=[S@](C)(=O)C[C@@H](C)N)C(F)(F)F | 2,042,218,409 | TVXYCZOQNXFQBZ-SNFQMMDSSA-N | 290.351 | 1.525 | 0 | 10 | CDAE | null | CCC[C@](O)(CN=[S@](C)(=O)C[C@@H](C)N)C(F)(F)F | true | CCCC(C)(CCC(C)(C)CC(C)C)C(C)(C)C | 290.351 | 65.7906 | 1.5249 | 4 | 2 | |
CN(C[C@@]12CC[C@@](C)(CO1)C2)C1CC(n2cncn2)C1 | 2,193,707,516 | YDUDYYXBGYPFDB-CVSAEHQPSA-N | 276.384 | 1.873 | 0 | 10 | CDAE | null | CN(C[C@@]12CC[C@@](C)(CO1)C2)C1CC(n2cncn2)C1 | true | CC(CC12CCC(C)(CC1)C2)C1CC(C2CCCC2)C1 | c1ncn(C2CC(NCC34CCC(CO3)C4)C2)n1 | 276.384 | 75.352 | 1.8726 | 5 | 0 |
COc1ccc(C(=N)N)cc1CN1CCCC[C@@H]1CO | 130,861,620 | AVFPEJQTECHDLG-CYBMUJFWSA-N | 277.368 | 1.326 | 0 | 10 | CDAE | null | COc1ccc(C(=N)N)cc1CN1CCCC[C@@H]1CO | true | CCC1CCCCC1CC1CC(C(C)C)CCC1CC | c1ccc(CN2CCCCC2)cc1 | 277.368 | 79.1449 | 1.32607 | 4 | 3 |
CC(=O)c1cc(F)ccc1N(C)C[C@H](O)CN(C)C | 690,281,027 | VHEGGEREYNQWOD-GFCCVEGCSA-N | 268.332 | 1.387 | 0 | 10 | CDAE | null | CC(=O)c1cc(F)ccc1N(C)C[C@H](O)CN(C)C | true | CC(C)CC(C)CC(C)C1CCC(C)CC1C(C)C | c1ccccc1 | 268.332 | 74.2353 | 1.387 | 4 | 1 |
CC(C)N1C[C@H]2C[C@H]1CN2C[C@@H]1C(=O)C[C@@H]2COC[C@H]21 | 2,187,604,837 | CXKFHTCQTJVZPB-NIFZNCRKSA-N | 278.396 | 1.005 | 0 | 10 | CDAE | null | CC(C)N1C[C@H]2C[C@H]1CN2C[C@@H]1C(=O)C[C@@H]2COC[C@H]21 | true | CC(C)C1CC2CC1CC2CC1C(C)CC2CCCC21 | O=C1CC2COCC2C1CN1CC2CC1CN2 | 278.396 | 76.521 | 1.0049 | 4 | 0 |
C[C@@H]1CCN(C2(CN)CCN(C(C)(C)C)CC2)CCO1 | 2,158,737,330 | VVJFWSVXMFTVNT-CQSZACIVSA-N | 283.46 | 1.689 | 0 | 10 | CDAE | null | C[C@@H]1CCN(C2(CN)CCN(C(C)(C)C)CC2)CCO1 | true | CCC1(C2CCCC(C)CC2)CCC(C(C)(C)C)CC1 | C1COCCN(C2CCNCC2)C1 | 283.46 | 83.9494 | 1.689 | 4 | 1 |
CC1(C)[C@@H](O)CCCN1C(=O)NC1(C(=O)O)CCCC1 | 2,196,869,959 | WNLQKKKYSFNYHQ-JTQLQIEISA-N | 284.356 | 1.329 | 0 | 10 | CDAE | null | CC1(C)[C@@H](O)CCCN1C(=O)NC1(C(=O)O)CCCC1 | true | CC(CC1(C(C)C)CCCC1)C1CCCC(C)C1(C)C | O=C(NC1CCCC1)N1CCCCC1 | 284.356 | 73.3923 | 1.3287 | 3 | 3 |
C[C@@H]1CCNC[C@@]1(O)c1ncnn1-c1ccccc1 | 2,115,984,924 | ODSJJXLQINDIAF-RISCZKNCSA-N | 258.325 | 1.084 | 0 | 10 | CDAE | null | C[C@@H]1CCNC[C@@]1(O)c1ncnn1-c1ccccc1 | true | CC1CCCCC1(C)C1CCCC1C1CCCCC1 | c1ccc(-n2ncnc2C2CCCNC2)cc1 | 258.325 | 71.9065 | 1.0843 | 5 | 2 |
CNC(=O)c1c(N)nsc1N(C)C1CC2(CC(F)C2)C1 | 2,280,432,110 | QEONAIZXSFCPBT-UHFFFAOYSA-N | 298.387 | 1.802 | 0 | 10 | CDAE | null | CNC(=O)c1c(N)nsc1N(C)C1CC2(CC(F)C2)C1 | true | CCC(C)C1C(C)CCC1C(C)C1CC2(CC(C)C2)C1 | c1cc(NC2CC3(CCC3)C2)sn1 | 298.387 | 77.9046 | 1.8018 | 5 | 2 |
CC[C@H]1CO[C@H](CC)CN1C(=O)[C@@H](N)C(C)(C)OC | 2,114,623,446 | BKPVHXYITNFALY-QJPTWQEYSA-N | 272.389 | 1.155 | 0 | 10 | CDAE | null | CC[C@@H]1CN(C(=O)[C@@H](N)C(C)(C)OC)[C@@H](CC)CO1 | false | CCC1CCC(CC)C(C(C)C(C)C(C)(C)CC)C1 | C1COCCN1 | 272.389 | 74.8864 | 1.1547 | 4 | 1 |
CCN(C(=O)CNC[C@H]1CC[C@@H](COC)C1)C1CC1 | 2,125,490,696 | OCAUCQUVGFZNCD-QWHCGFSZSA-N | 268.401 | 1.65 | 0 | 10 | CDAE | null | CCN(C(=O)CNC[C@H]1CC[C@@H](COC)C1)C1CC1 | true | CCCC1CCC(CCCC(C)C(CC)C2CC2)C1 | O=C(CNCC1CCCC1)NC1CC1 | 268.401 | 75.9857 | 1.6496 | 3 | 1 |
O=S(=O)(NCC1CC[C@@H]2C[C@H]2CC1)c1cc[nH]n1 | 2,028,971,452 | ZEQGZCRRGVEETM-GHMZBOCLSA-N | 269.37 | 1.514 | 0 | 10 | CDAE | null | O=S(=O)(NCC1CC[C@@H]2C[C@H]2CC1)c1cc[nH]n1 | true | CC(C)(CCC1CCC2CC2CC1)C1CCCC1 | O=S(=O)(NCC1CCC2CC2CC1)c1cc[nH]n1 | 269.37 | 67.3312 | 1.5143 | 3 | 2 |
CC(C)[C@H](C)N(C)c1nc(N)nc(C(F)(F)F)n1 | 302,591,364 | GRNZVRBYHDYQDO-LURJTMIESA-N | 263.267 | 1.953 | 0 | 10 | CDAE | null | CC(C)[C@H](C)N(C)c1nc(N)nc(C(F)(F)F)n1 | true | CC1CC(C(C)C(C)C(C)C)CC(C(C)(C)C)C1 | c1ncncn1 | 263.267 | 61.9444 | 1.9533 | 5 | 1 |
CCOc1cncc([C@H](O)[C@@H]2CCCCN2C)c1 | 700,199,059 | XSEZMBBJXXHKHL-KBPBESRZSA-N | 250.342 | 1.998 | 0 | 10 | CDAE | null | CCOc1cncc([C@H](O)[C@@H]2CCCCN2C)c1 | true | CCCC1CCCC(C(C)C2CCCCC2C)C1 | c1cncc(CC2CCCCN2)c1 | 250.342 | 70.6348 | 1.998 | 4 | 1 |
CCn1nncc1[C@H](O)[C@@H](C)[C@@H](N)c1ccccc1 | 696,094,550 | LORDDMAWSZWDGD-ZLKJLUDKSA-N | 260.341 | 1.668 | 0 | 10 | CDAE | null | CCn1nncc1[C@H](O)[C@@H](C)[C@@H](N)c1ccccc1 | true | CCC1CCCC1C(C)C(C)C(C)C1CCCCC1 | c1ccc(CCCc2cnn[nH]2)cc1 | 260.341 | 73.1902 | 1.6675 | 5 | 2 |
N[C@H](CCN[C@@H]1COC2(COC2)C1)Cc1ccccc1 | 2,286,273,929 | ZOKPOMKKAFDJIE-CABCVRRESA-N | 276.38 | 1.094 | 0 | 10 | CDAE | null | N[C@H](CCN[C@@H]1COC2(COC2)C1)Cc1ccccc1 | true | CC(CCCC1CCC2(CCC2)C1)CC1CCCCC1 | c1ccc(CCCCNC2COC3(COC3)C2)cc1 | 276.38 | 78.6481 | 1.094 | 4 | 2 |
CC(C)N(C[C@@H]1CCOC1)[C@H]1CO[C@@]2(CCNC2)C1 | 2,137,113,189 | VPVOVBNTWUYFSP-ZNMIVQPWSA-N | 268.401 | 1.254 | 0 | 10 | CDAE | null | CC(C)N(C[C@@H]1CCOC1)[C@H]1CO[C@@]2(CCNC2)C1 | true | CC(C)C(CC1CCCC1)C1CCC2(CCCC2)C1 | C1CC2(CN1)CC(NCC1CCOC1)CO2 | 268.401 | 75.3427 | 1.2543 | 4 | 1 |
C[C@@H](NC(=O)c1n[nH]c2ccc(N)cc12)C1CSC1 | 2,089,880,465 | FTOJSFPDXRRLJB-SSDOTTSWSA-N | 276.365 | 1.626 | 0 | 10 | CDAE | null | C[C@@H](NC(=O)c1n[nH]c2ccc(N)cc12)C1CSC1 | true | CC1CCC2CCC(C(C)CC(C)C3CCC3)C2C1 | O=C(NCC1CSC1)c1n[nH]c2ccccc12 | 276.365 | 78.2493 | 1.6264 | 4 | 3 |
CCCNc1nccnc1C(=O)N1C[C@H](F)[C@@H](OC)C1 | 2,146,478,745 | NPOJVARKWKFIJF-UWVGGRQHSA-N | 282.319 | 1.107 | 0 | 10 | CDAE | null | CCCNc1nccnc1C(=O)N1C[C@H](OC)[C@@H](F)C1 | false | CCCCC1CCCCC1C(C)C1CC(C)C(CC)C1 | O=C(c1cnccn1)N1CCCC1 | 282.319 | 72.4092 | 1.1074 | 5 | 1 |
CC[C@H](CNC(=O)[C@H]1C[C@@H]1C)NC(=O)CCn1cccc1 | 1,409,365,161 | AVPFCTHULAQDNU-MJBXVCDLSA-N | 291.395 | 1.545 | 0 | 10 | CDAE | null | CC[C@H](CNC(=O)[C@H]1C[C@@H]1C)NC(=O)CCn1cccc1 | true | CCC(CCC(C)C1CC1C)CC(C)CCC1CCCC1 | O=C(CCn1cccc1)NCCNC(=O)C1CC1 | 291.395 | 81.5514 | 1.5452 | 3 | 2 |
CCn1ccnc1C(=O)N[C@@H](C)[C@H](C)NC(C)C | 1,505,595,017 | MDYJBBZISXCSDZ-QWRGUYRKSA-N | 252.362 | 1.408 | 0 | 10 | CDAE | null | CCn1ccnc1C(=O)N[C@@H](C)[C@H](C)NC(C)C | true | CCC1CCCC1C(C)CC(C)C(C)CC(C)C | c1c[nH]cn1 | 252.362 | 72.5629 | 1.4078 | 4 | 2 |
O=C(NCC[C@@H]1CCC[C@H]2C[C@H]12)[C@@]12CCNC[C@@H]1C2 | 2,332,499,598 | FVLAMOTXDDFEEO-GRYWWWGRSA-N | 262.397 | 1.929 | 0 | 10 | CDAE | null | O=C(NCC[C@@H]1CCC[C@H]2C[C@H]12)[C@@]12CCNC[C@@H]1C2 | true | CC(CCCC1CCCC2CC12)C12CCCCC1C2 | O=C(NCCC1CCCC2CC12)C12CCNCC1C2 | 262.397 | 74.5914 | 1.9285 | 2 | 2 |
O=C(O)[C@@H]1C[C@@]12CC[C@H]2NC(=O)N1CCC(F)(F)C1 | 2,115,863,403 | NESMSCWEEANSMJ-RNSXUZJQSA-N | 274.267 | 1.29 | 0 | 10 | CDAE | null | O=C(O)[C@@H]1C[C@@]12CC[C@H]2NC(=O)N1CCC(F)(F)C1 | true | CC(C)C1CC12CCC2CC(C)C1CCC(C)(C)C1 | O=C(NC1CCC12CC2)N1CCCC1 | 274.267 | 60.8665 | 1.2903 | 2 | 2 |
C[C@@H]1CN[C@H](C)[C@@]2(C1)N[C@@]1(CO2)C[C@H]2CC[C@H]1C2 | 2,256,570,761 | FYMYZRDUNCBPPH-HGPDSQILSA-N | 250.386 | 1.879 | 0 | 10 | CDAE | null | C[C@@H]1CN[C@H](C)[C@@]2(C1)N[C@@]1(CO2)C[C@H]2CC[C@H]1C2 | true | CC1CCC(C)C2(CCC3(CC4CCC3C4)C2)C1 | C1CNCC2(C1)NC1(CO2)CC2CCC1C2 | 250.386 | 71.2434 | 1.8792 | 3 | 2 |
CNc1ccc(OCCS(=O)(=O)N2CCCCC2)cc1 | 312,576,793 | BQNOVWZDPHNYDQ-UHFFFAOYSA-N | 298.408 | 1.923 | 0 | 10 | CDAE | null | CNc1ccc(OCCS(=O)(=O)N2CCCCC2)cc1 | true | CCC1CCC(CCCC(C)(C)C2CCCCC2)CC1 | O=S(=O)(CCOc1ccccc1)N1CCCCC1 | 298.408 | 80.6945 | 1.9228 | 4 | 1 |
NC[C@@H]1CC[C@@H]1C(=O)N1CC2(CCC2)CC[C@@H]1CO | 2,101,170,453 | OZESTCANYSCMQV-XQQFMLRXSA-N | 266.385 | 1.125 | 0 | 10 | CDAE | null | NC[C@@H]1CC[C@@H]1C(=O)N1CC2(CCC2)CC[C@@H]1CO | true | CCC1CCC1C(C)C1CC2(CCC2)CCC1CC | O=C(C1CCC1)N1CCCC2(CCC2)C1 | 266.385 | 73.3732 | 1.1249 | 3 | 2 |
CCSC[C@H](C)N(C)S(=O)(=O)C[C@@H](C)CO | 1,986,195,735 | OURWVSOWRBIJRK-UWVGGRQHSA-N | 269.432 | 1.018 | 0 | 10 | CDAE | null | CCSC[C@H](C)N(C)S(=O)(=O)C[C@@H](C)CO | true | CCCCC(C)C(C)C(C)(C)CC(C)CC | 269.432 | 70.2606 | 1.018 | 4 | 1 | |
CN1CCC[C@H](NC(=O)NCCc2ccccc2F)C1 | 52,500,722 | QBJCGIZFBPCIRY-ZDUSSCGKSA-N | 279.359 | 1.762 | 0 | 10 | CDAE | null | CN1CCC[C@H](NC(=O)NCCc2ccccc2F)C1 | true | CC1CCCC(CC(C)CCCC2CCCCC2C)C1 | O=C(NCCc1ccccc1)NC1CCCNC1 | 279.359 | 77.1574 | 1.7616 | 2 | 2 |
N[C@@H]1C[C@H]2C[C@H]1C[C@H]2NC(=O)c1ncoc1C1CCC1 | 1,974,377,852 | YIKMRYYBHQWXIO-IRCOFANPSA-N | 275.352 | 1.798 | 0 | 10 | CDAE | null | N[C@@H]1C[C@H]2C[C@H]1C[C@H]2NC(=O)c1ncoc1C1CCC1 | true | CC1CC2CC1CC2CC(C)C1CCCC1C1CCC1 | O=C(NC1CC2CCC1C2)c1ncoc1C1CCC1 | 275.352 | 73.1556 | 1.7977 | 4 | 2 |
CO[C@H](C)CSc1nc2ccccn2c1CO | 2,248,362,289 | TWRLMLMYPLHSJW-SECBINFHSA-N | 252.339 | 1.954 | 0 | 10 | CDAE | null | CO[C@H](C)CSc1nc2ccccn2c1CO | true | CCC(C)CCC1CC2CCCCC2C1CC | c1ccn2ccnc2c1 | 252.339 | 68.3098 | 1.9536 | 5 | 1 |
O=S(=O)(c1cc(F)ccc1F)[C@H]1CCCNCC1 | 2,026,970,178 | USLDFUHLQXAAPH-JTQLQIEISA-N | 275.32 | 1.881 | 0 | 10 | CDAE | null | O=S(=O)(c1cc(F)ccc1F)[C@H]1CCCNCC1 | true | CC1CCC(C)C(C(C)(C)C2CCCCCC2)C1 | O=S(=O)(c1ccccc1)C1CCCNCC1 | 275.32 | 64.0525 | 1.8806 | 3 | 1 |
CS(=O)(=O)N1CC(NC(CC2CC2)CC2CC2)C1 | 2,313,606,601 | TZNWINBKQCLQNO-UHFFFAOYSA-N | 272.414 | 1.189 | 0 | 10 | CDAE | null | CS(=O)(=O)N1CC(NC(CC2CC2)CC2CC2)C1 | true | CC(C)(C)C1CC(CC(CC2CC2)CC2CC2)C1 | C1CC1CC(CC1CC1)NC1CNC1 | 272.414 | 71.8105 | 1.1886 | 3 | 1 |
Cc1nccn1[C@@H](C)CN1C[C@H](C(=O)O)CCC1=O | 2,129,519,815 | RSUSZVLAQONFPH-GXSJLCMTSA-N | 265.313 | 1.076 | 0 | 10 | CDAE | null | Cc1nccn1[C@@H](C)CN1C[C@H](C(=O)O)CCC1=O | true | CC(C)C1CCC(C)C(CC(C)C2CCCC2C)C1 | O=C1CCCCN1CCn1ccnc1 | 265.313 | 68.6148 | 1.07572 | 4 | 1 |
Cc1nc2ncnn2c(N[C@@H](C)c2ncccn2)c1C | 2,062,262,555 | HCKPWJXNDQTXFG-JTQLQIEISA-N | 269.312 | 1.704 | 0 | 10 | CDAE | null | Cc1nc2ncnn2c(N[C@@H](C)c2ncccn2)c1C | true | CC(CC1C(C)C(C)CC2CCCC21)C1CCCCC1 | c1cnc(CNc2ccnc3ncnn23)nc1 | 269.312 | 74.3257 | 1.70424 | 7 | 1 |
CN[C@@H](c1nccn2cncc12)[C@]1(O)CCCC1(F)F | 2,284,271,042 | VVDJZZYOXOOXTB-NWDGAFQWSA-N | 282.294 | 1.54 | 0 | 10 | CDAE | null | CN[C@@H](c1nccn2cncc12)[C@]1(O)CCCC1(F)F | true | CCC(C1CCCC2CCCC21)C1(C)CCCC1(C)C | c1cn2cncc2c(CC2CCCC2)n1 | 282.294 | 68.5355 | 1.5401 | 5 | 2 |
CC1CC2(C1)CC(NC[C@@H]1CC[C@@H](CO)CO1)C2 | 2,254,152,833 | FKCMCUFOMDZGTL-DWFNKSCCSA-N | 253.386 | 1.942 | 0 | 10 | CDAE | null | CC1CC2(C1)CC(NC[C@@H]1CC[C@@H](CO)CO1)C2 | true | CCC1CCC(CCC2CC3(CC(C)C3)C2)CC1 | C1CCC(CNC2CC3(CCC3)C2)OC1 | 253.386 | 71.4055 | 1.9422 | 3 | 2 |
COC(C)(C)CCOC[C@H]1C[C@]2(CCNC2)CO1 | 2,034,569,906 | LKTSDDTZOOBDAX-OCCSQVGLSA-N | 257.374 | 1.587 | 0 | 10 | CDAE | null | COC(C)(C)CCOC[C@H]1C[C@]2(CCNC2)CO1 | true | CCC(C)(C)CCCCC1CCC2(CCCC2)C1 | C1CC2(CCOC2)CN1 | 257.374 | 70.8007 | 1.5867 | 4 | 1 |
CO[C@@H]1CN(C[C@@H](N)[C@H]2CC23CCC3)CC(F)(F)C1 | 2,268,411,809 | HBOSXMYIQKGNFE-QJPTWQEYSA-N | 274.355 | 1.86 | 0 | 10 | CDAE | null | CO[C@@H]1CN(C[C@@H](N)[C@H]2CC23CCC3)CC(F)(F)C1 | true | CCC1CC(CC(C)C2CC23CCC3)CC(C)(C)C1 | C1CCN(CCC2CC23CCC3)CC1 | 274.355 | 69.1674 | 1.8599 | 3 | 1 |
CCO[C@H](CN)CCN(C)C[C@H]1C[C@@H]2CC[C@H](C1)O2 | 2,124,969,395 | VRNKZYORNDCIMU-XQLPTFJDSA-N | 270.417 | 1.63 | 0 | 10 | CDAE | null | CCO[C@H](CN)CCN(C)C[C@@H]1C[C@H]2CC[C@@H](C1)O2 | false | CCCC(CC)CCC(C)CC1CC2CCC(C2)C1 | C1CC2CCC(C1)O2 | 270.417 | 77.2014 | 1.6297 | 4 | 1 |
CCOC[C@H](C)Nc1ccc(N)cc1S(C)(=O)=O | 2,027,536,380 | PRVQSJRGZHDXAP-VIFPVBQESA-N | 272.37 | 1.509 | 0 | 10 | CDAE | null | CCOC[C@H](C)Nc1ccc(N)cc1S(C)(=O)=O | true | CCCCC(C)CC1CCC(C)CC1C(C)(C)C | c1ccccc1 | 272.37 | 73.5419 | 1.5092 | 5 | 2 |
Cc1ncc([C@](C)(N)c2cnnn2C(C)C)s1 | 2,248,898,715 | FAPWVVBPDKAVNC-LLVKDONJSA-N | 251.359 | 1.846 | 0 | 10 | CDAE | null | Cc1ncc([C@](C)(N)c2cnnn2C(C)C)s1 | true | CC1CCC(C(C)(C)C2CCCC2C(C)C)C1 | c1ncc(Cc2cnn[nH]2)s1 | 251.359 | 67.8994 | 1.84612 | 6 | 1 |
C[C@@H](COCc1ccccc1)C[S@](=O)C1CNC1 | 1,880,212,308 | IDQBGMJFYQVPGD-SGTLLEGYSA-N | 267.394 | 1.56 | 0 | 10 | CDAE | null | C[C@@H](COCc1ccccc1)C[S@](=O)C1CNC1 | true | CC(CCCC1CCCCC1)CC(C)C1CCC1 | O=S(CCCOCc1ccccc1)C1CNC1 | 267.394 | 74.9291 | 1.5598 | 3 | 1 |
C[C@@H]1CC[C@H](CNc2ncccc2S(C)(=O)=O)N1C | 2,095,279,585 | GDFMWODFCBOQRL-GHMZBOCLSA-N | 283.397 | 1.38 | 0 | 10 | CDAE | null | C[C@@H]1CC[C@H](CNc2ncccc2S(C)(=O)=O)N1C | true | CC1CCC(CCC2CCCCC2C(C)(C)C)C1C | c1ccc(NCC2CCCN2)nc1 | 283.397 | 76.0835 | 1.3797 | 5 | 1 |
CC[C@@H](C)CS(=O)(=O)N1CCC2=C(CCC(=O)N2)C1 | 849,410,934 | XEKCEOPEZXLVBQ-SNVBAGLBSA-N | 286.397 | 1.232 | 0 | 10 | CDAE | null | CC[C@@H](C)CS(=O)(=O)N1CCC2=C(CCC(=O)N2)C1 | true | CCC(C)CC(C)(C)C1CCC2CC(C)CCC2C1 | O=C1CCC2=C(CCNC2)N1 | 286.397 | 73.8345 | 1.2321 | 3 | 1 |
C[C@H]1CC(=O)NCC(=O)N1C[C@@]1(C)CCCC1(F)F | 2,111,669,213 | KDDGDEJBJQUDAA-JOYOIKCWSA-N | 274.311 | 1.549 | 0 | 10 | CDAE | null | C[C@H]1CC(=O)NCC(=O)N1C[C@@]1(C)CCCC1(F)F | true | CC1CCC(C)C(CC2(C)CCCC2(C)C)C(C)C1 | O=C1CCN(CC2CCCC2)C(=O)CN1 | 274.311 | 65.7067 | 1.5489 | 2 | 1 |
CC(C)c1nc(C[C@@H]2CC2(F)F)nc(O)c1CN | 2,067,150,410 | RYTWCAKQPVVZGE-SSDOTTSWSA-N | 257.284 | 1.962 | 0 | 10 | CDAE | null | CC(C)c1nc(C[C@@H]2CC2(F)F)nc(O)c1CN | true | CCC1C(C)CC(CC2CC2(C)C)CC1C(C)C | c1cnc(CC2CC2)nc1 | 257.284 | 62.4352 | 1.962 | 4 | 2 |
Nc1ccc(OC[C@@H]2C[C@@H]3OCC[C@@H]3O2)c(F)c1 | 2,044,817,098 | OKQQVFKRMVTAOQ-XDTLVQLUSA-N | 253.273 | 1.733 | 0 | 10 | CDAE | null | Nc1ccc(OC[C@@H]2C[C@@H]3OCC[C@@H]3O2)c(F)c1 | true | CC1CCC(CCC2CC3CCCC3C2)C(C)C1 | c1ccc(OCC2CC3OCCC3O2)cc1 | 253.273 | 63.9424 | 1.7331 | 4 | 1 |
CC(C)[C@@H]1CN(C(=O)[C@@H]2C[C@H](N)CC[C@H]2C)CCO1 | 708,897,413 | HISNBWPNSZOUHR-SYQHCUMBSA-N | 268.401 | 1.633 | 0 | 10 | CDAE | null | CC(C)[C@@H]1CN(C(=O)[C@@H]2C[C@H](N)CC[C@H]2C)CCO1 | true | CC1CCC(C)C(C(C)C2CCCC(C(C)C)C2)C1 | O=C(C1CCCCC1)N1CCOCC1 | 268.401 | 75.6384 | 1.6333 | 3 | 1 |
Nc1ccc(C(=O)O)c(N2CCC[C@]3(CCOC3)C2)c1 | 2,171,219,575 | BYAHPWQGRHXERS-HNNXBMFYSA-N | 276.336 | 1.974 | 0 | 10 | CDAE | null | Nc1ccc(C(=O)O)c(N2CCC[C@]3(CCOC3)C2)c1 | true | CC1CCC(C(C)C)C(C2CCCC3(CCCC3)C2)C1 | c1ccc(N2CCCC3(CCOC3)C2)cc1 | 276.336 | 77.1297 | 1.9739 | 4 | 2 |
C[C@H]1CC[C@H](CS(=O)(=O)Cc2ncncc2C(=O)O)C1 | 2,284,035,033 | BBWDAKYIHIKVGC-UWVGGRQHSA-N | 298.364 | 1.526 | 0 | 10 | CDAE | null | C[C@H]1CC[C@H](CS(=O)(=O)Cc2ncncc2C(=O)O)C1 | true | CC1CCC(CC(C)(C)CC2CCCCC2C(C)C)C1 | O=S(=O)(Cc1ccncn1)CC1CCCC1 | 298.364 | 72.9871 | 1.5258 | 5 | 1 |
CN(C)c1ccncc1C(=O)[C@@H]1CNCCC1(C)C | 2,339,685,330 | SIZPFTVDJLPOIY-LBPRGKRZSA-N | 261.369 | 1.966 | 0 | 10 | CDAE | null | CN(C)c1ccncc1C(=O)[C@@H]1CNCCC1(C)C | true | CC(C)C1CCCCC1C(C)C1CCCCC1(C)C | O=C(c1cccnc1)C1CCCNC1 | 261.369 | 77.6522 | 1.966 | 4 | 1 |
C[C@@H](CNCC(=O)N(C)C)N(C)C(=O)[C@H]1CCCC1(C)C | 1,405,863,287 | UCJRHRAZGJGBNC-QWHCGFSZSA-N | 297.443 | 1.337 | 0 | 10 | CDAE | null | C[C@@H](CNCC(=O)N(C)C)N(C)C(=O)[C@H]1CCCC1(C)C | true | CC(C)C(C)CCCC(C)C(C)C(C)C1CCCC1(C)C | C1CCCC1 | 297.443 | 84.9177 | 1.3374 | 3 | 1 |
O=C(O)C[C@@H]1CCN(C(=O)N2CC[C@H]3CC[C@@H]3C2)C1 | 2,131,873,675 | FDNBATJGRYUZOM-QJPTWQEYSA-N | 266.341 | 1.635 | 0 | 10 | CDAE | null | O=C(O)C[C@@H]1CCN(C(=O)N2CC[C@H]3CC[C@@H]3C2)C1 | true | CC(C)CC1CCC(C(C)C2CCC3CCC3C2)C1 | O=C(N1CCCC1)N1CCC2CCC2C1 | 266.341 | 69.7328 | 1.6349 | 2 | 1 |
CCN=c1[nH]c(N2CCOCC[C@@H]2C)c(F)cc1F | 2,092,483,874 | HWPBZRXWQAJBTO-VIFPVBQESA-N | 271.311 | 1.829 | 0 | 10 | CDAE | null | CCN=c1[nH]c(N2CCOCC[C@@H]2C)c(F)cc1F | true | CCCC1CC(C2CCCCCC2C)C(C)CC1C | N=c1cccc(N2CCCOCC2)[nH]1 | 271.311 | 69.0567 | 1.8287 | 3 | 1 |
O=C(Nc1cncc(Br)c1)[C@@H]1CCNC1 | 300,824,025 | GOQKIOASXGPAGP-SSDOTTSWSA-N | 270.13 | 1.392 | 0 | 10 | CDAE | null | O=C(Nc1cncc(Br)c1)[C@@H]1CCNC1 | true | CC1CCCC(CC(C)C2CCCC2)C1 | O=C(Nc1cccnc1)C1CCNC1 | 270.13 | 61.5434 | 1.3921 | 3 | 2 |
CCc1cnn(CCN(C[C@H]2CCCN2)C(C)C)c1 | 2,349,107,214 | GYVFUUQEVGRBMJ-OAHLLOKOSA-N | 264.417 | 1.908 | 0 | 10 | CDAE | null | CCc1cnn(CCN(C[C@H]2CCCN2)C(C)C)c1 | true | CCC1CCC(CCC(CC2CCCC2)C(C)C)C1 | c1cnn(CCNCC2CCCN2)c1 | 264.417 | 79.3387 | 1.9079 | 4 | 1 |
COCc1ccc(CNC[C@@H](C(=N)NO)C2CC2)cc1 | 2,175,614,317 | KJGJKGPLIAYFQF-CQSZACIVSA-N | 277.368 | 1.905 | 0 | 10 | CDAE | null | COCc1ccc(CNC[C@@H](C(=N)NO)C2CC2)cc1 | true | CCCC1CCC(CCCC(C(C)CC)C2CC2)CC1 | c1ccc(CNCCC2CC2)cc1 | 277.368 | 77.7246 | 1.90487 | 4 | 4 |
CCC(CC)N(CCOC)C[C@@H]1C[C@@H]2COC[C@@H]2O1 | 929,505,989 | XJIKKJNQUJKADV-SNPRPXQTSA-N | 271.401 | 1.927 | 0 | 10 | CDAE | null | CCC(CC)N(CCOC)C[C@@H]1C[C@@H]2COC[C@@H]2O1 | true | CCCCC(CC1CC2CCCC2C1)C(CC)CC | C1CC2COCC2O1 | 271.401 | 75.406 | 1.9273 | 4 | 0 |
Cc1sc(=NCC(F)(F)C(F)F)[nH]c1CO | 1,981,432,530 | QDYVINRMJGWKJJ-UHFFFAOYSA-N | 258.24 | 1.678 | 0 | 10 | CDAE | null | Cc1sc(=NCC(F)(F)C(F)F)[nH]c1CO | true | CCC1CC(CCC(C)(C)C(C)C)CC1C | N=c1[nH]ccs1 | 258.24 | 50.7105 | 1.67802 | 3 | 2 |
CC[C@@]1(CO)C[C@@H]1CN1C[C@]23CCC[C@]2(COC3)C1 | 2,333,432,258 | DZWZSKZDNJLBAG-QXSJWSMHSA-N | 265.397 | 1.898 | 0 | 10 | CDAE | null | CC[C@@]1(CO)C[C@@H]1CN1C[C@@]23CCC[C@@]2(COC3)C1 | false | CCC1(CC)CC1CC1CC23CCCC2(CCC3)C1 | C1CC23COCC2(C1)CN(CC1CC1)C3 | 265.397 | 73.8928 | 1.8975 | 3 | 1 |
O=c1c(C2CCC2)c(O)nc(O)n1[C@@H]1CCCOC1 | 2,089,699,077 | SDAVAANZVGLODC-SECBINFHSA-N | 266.297 | 1.274 | 0 | 10 | CDAE | null | O=c1c(C2CCC2)c(O)nc(O)n1[C@@H]1CCCOC1 | true | CC1CC(C)C(C2CCC2)C(C)C1C1CCCCC1 | O=c1c(C2CCC2)cncn1C1CCCOC1 | 266.297 | 67.5086 | 1.2735 | 6 | 2 |
CN[C@H](c1ccc2ncn(C)c2n1)[C@H]1COC[C@H]1C | 2,226,637,869 | WAYLIYAJTWJCQD-NRUUGDAUSA-N | 260.341 | 1.511 | 0 | 10 | CDAE | null | CN[C@H](c1ccc2ncn(C)c2n1)[C@H]1COC[C@H]1C | true | CCC(C1CCC2CCC(C)C2C1)C1CCCC1C | c1nc2ccc(CC3CCOC3)nc2[nH]1 | 260.341 | 73.7827 | 1.5113 | 5 | 1 |
N[C@H](c1nc([C@@H]2C[C@@H]3O[C@H]2[C@H]2C[C@@H]32)no1)C1CCC1 | 2,328,618,123 | UFCIYBYRJHOZLI-NAFSEIKSSA-N | 261.325 | 1.76 | 0 | 10 | CDAE | null | N[C@H](c1nc([C@@H]2C[C@@H]3O[C@H]2[C@H]2C[C@H]23)no1)C1CCC1 | false | CC(C1CCC1)C1CCC(C2CC3CC2C2CC32)C1 | C1CC(Cc2nc(C3CC4OC3C3CC43)no2)C1 | 261.325 | 66.1834 | 1.7603 | 5 | 1 |
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