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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CC1(C)C[C@H](COCC[C@H]2CCCNC2)OC(=O)N1 | 2,343,111,535 | GYSLHKMQIISTMV-VXGBXAGGSA-N | 270.373 | 1.67 | 0 | 10 | CDAE | null | CC1(C)C[C@H](COCC[C@H]2CCCNC2)OC(=O)N1 | true | CC1CC(CCCCC2CCCCC2)CC(C)(C)C1 | O=C1NCCC(COCCC2CCCNC2)O1 | 270.373 | 73.1304 | 1.6698 | 4 | 2 |
C1=C[C@H]2C[C@H]1[C@@H]1CN([C@@H]3C[C@@H]4NCCO[C@H]4C3)C[C@H]12 | 1,891,168,736 | NBRITKPKHGOADS-SNEOULSLSA-N | 260.381 | 1.26 | 0 | 10 | CDAE | null | C1=C[C@H]2C[C@H]1[C@@H]1CN([C@@H]3C[C@@H]4NCCO[C@H]4C3)C[C@H]12 | true | C1CCC2CC(C3CC4C5CCC(C5)C4C3)CC2C1 | C1=CC2CC1C1CN(C3CC4NCCOC4C3)CC21 | 260.381 | 73.8427 | 1.2597 | 3 | 1 |
C[C@@H](N)C(=O)c1cnc(NC(=O)OC(C)(C)C)nc1 | 1,535,967,305 | PSBLOMQLGAVQDR-SSDOTTSWSA-N | 266.301 | 1.354 | 0 | 10 | CDAE | null | C[C@@H](N)C(=O)c1cnc(NC(=O)OC(C)(C)C)nc1 | true | CC(CC1CCC(C(C)C(C)C)CC1)CC(C)(C)C | c1cncnc1 | 266.301 | 69.8686 | 1.3535 | 6 | 2 |
CN[C@H](c1cncs1)[C@@H](O)[C@@]1(COC)CCCCO1 | 2,091,594,794 | SKQYCOVTLWOZQR-UPJWGTAASA-N | 286.397 | 1.35 | 0 | 10 | CDAE | null | CN[C@H](c1cncs1)[C@@H](O)[C@@]1(COC)CCCCO1 | true | CCCC1(C(C)C(CC)C2CCCC2)CCCCC1 | c1ncc(CCC2CCCCO2)s1 | 286.397 | 74.3315 | 1.3502 | 6 | 2 |
CO[C@H]1C[C@H](C(=O)[C@@]2(O)C=C(C)CC2)C[C@H]1OC | 2,067,144,342 | DGWLQKYABYUAQR-FMSGJZPZSA-N | 254.326 | 1.467 | 0 | 10 | CDAE | null | CO[C@H]1C[C@H](C(=O)[C@@]2(O)C=C(C)CC2)C[C@H]1OC | true | CCC1CC(C(C)C2(C)CCC(C)C2)CC1CC | O=C(C1C=CCC1)C1CCCC1 | 254.326 | 67.2658 | 1.4667 | 4 | 1 |
CN(C)[C@@H]1COC[C@H]1CNc1ccc(F)cc1N | 1,924,645,439 | MPRTULHWCDILNG-NOZJJQNGSA-N | 253.321 | 1.396 | 0 | 10 | CDAE | null | CN(C)[C@@H]1COC[C@H]1CNc1ccc(F)cc1N | true | CC1CCC(CCC2CCCC2C(C)C)C(C)C1 | c1ccc(NCC2CCOC2)cc1 | 253.321 | 71.0861 | 1.3964 | 4 | 2 |
O=C(O)[C@@H]1CCC[C@H]1S(=O)(=O)N1CCC[C@H](CF)C1 | 711,399,297 | KYBRLTZIGRLXJX-GMTAPVOTSA-N | 293.36 | 1.251 | 0 | 10 | CDAE | null | O=C(O)[C@@H]1CCC[C@H]1S(=O)(=O)N1CCC[C@H](CF)C1 | true | CCC1CCCC(C(C)(C)C2CCCC2C(C)C)C1 | O=S(=O)(C1CCCC1)N1CCCCC1 | 293.36 | 67.9566 | 1.251 | 3 | 1 |
C[C@H](O)C(C)(C)CN1CCO[C@@H]([C@@H]2CCOC2)C1 | 2,051,724,148 | QKXNCEPVGZBYML-YNEHKIRRSA-N | 257.374 | 1.131 | 0 | 10 | CDAE | null | C[C@H](O)C(C)(C)CN1CCO[C@@H]([C@@H]2CCOC2)C1 | true | CC(C)C(C)(C)CC1CCCC(C2CCCC2)C1 | C1COC(C2CCOC2)CN1 | 257.374 | 70.5678 | 1.1307 | 4 | 1 |
CN(CC1(CO)CC1)C(=O)[C@H]1CCCN1C(=O)C(C)(C)C | 682,170,080 | HXNNAKHWLTXTSJ-GFCCVEGCSA-N | 296.411 | 1.254 | 0 | 10 | CDAE | null | CN(CC1(CO)CC1)C(=O)[C@H]1CCCN1C(=O)C(C)(C)C | true | CCC1(CC(C)C(C)C2CCCC2C(C)C(C)(C)C)CC1 | O=C(NCC1CC1)C1CCCN1 | 296.411 | 80.5798 | 1.2544 | 3 | 1 |
CCN(C(=O)N1CC([C@@H](F)C(=O)O)C1)[C@H](C)C1CCC1 | 2,166,846,114 | TYDBEZYFTJTEOG-BXKDBHETSA-N | 286.347 | 1.971 | 0 | 10 | CDAE | null | CCN(C(=O)N1CC([C@@H](F)C(=O)O)C1)[C@H](C)C1CCC1 | true | CCC(C(C)C1CCC1)C(C)C1CC(C(C)C(C)C)C1 | O=C(NCC1CCC1)N1CCC1 | 286.347 | 72.1738 | 1.9714 | 2 | 1 |
CCN1CCC(=O)N(CC[C@H]2CCCCC2=O)C1=O | 2,273,082,896 | RPAIWWCSRHBPJX-LLVKDONJSA-N | 266.341 | 1.81 | 0 | 10 | CDAE | null | CCN1CCC(=O)N(CC[C@H]2CCCCC2=O)C1=O | true | CCC1CCC(C)C(CCC2CCCCC2C)C1C | O=C1CCCCC1CCN1C(=O)CCNC1=O | 266.341 | 70.555 | 1.81 | 3 | 0 |
CCCC[C@H](NC(=O)NCCCNC1CC1)C(=O)O | 48,841,455 | YEORASMCMQISMA-NSHDSACASA-N | 271.361 | 1.071 | 0 | 10 | CDAE | null | CCCC[C@H](NC(=O)NCCCNC1CC1)C(=O)O | true | CCCCC(CC(C)CCCCCC1CC1)C(C)C | C1CC1 | 271.361 | 73.1249 | 1.0711 | 3 | 4 |
Cc1cn(C)c(-c2nn(C)c(C)c2CNC(C)C)n1 | 2,131,586,058 | MDVMSINFSVHZQZ-UHFFFAOYSA-N | 261.373 | 1.935 | 0 | 10 | CDAE | null | Cc1cn(C)c(-c2nn(C)c(C)c2CNC(C)C)n1 | true | CC(C)CCC1C(C)C(C)CC1C1CC(C)CC1C | c1c[nH]c(-c2cc[nH]n2)n1 | 261.373 | 76.8597 | 1.93544 | 5 | 1 |
C[C@@]1(F)CCCN(C[C@H]2CCCN2C2CNC2)C1 | 2,259,190,943 | PQBDLAJQDKGNAD-TZMCWYRMSA-N | 255.381 | 1.247 | 0 | 10 | CDAE | null | C[C@@]1(F)CCCN(C[C@H]2CCCN2C2CNC2)C1 | true | CC1(C)CCCC(CC2CCCC2C2CCC2)C1 | C1CCN(CC2CCCN2C2CNC2)CC1 | 255.381 | 71.5727 | 1.2466 | 3 | 1 |
CCN[C@H](CC1(COC)CCCCC1)CS(C)(=O)=O | 2,094,224,811 | NQAAQXYFECHBJQ-CYBMUJFWSA-N | 291.457 | 1.996 | 0 | 10 | CDAE | null | CCN[C@H](CC1(COC)CCCCC1)CS(C)(=O)=O | true | CCCC(CC(C)(C)C)CC1(CCC)CCCCC1 | C1CCCCC1 | 291.457 | 79.1865 | 1.9961 | 4 | 1 |
CN[C@@H](c1cn(C[C@H](C)N2CCCC2)nn1)C1CCC1 | 2,202,456,654 | IUOMBPJUQQFFKI-SWLSCSKDSA-N | 277.416 | 1.823 | 0 | 10 | CDAE | null | CN[C@@H](c1cn(C[C@H](C)N2CCCC2)nn1)C1CCC1 | true | CCC(C1CCC1)C1CCC(CC(C)C2CCCC2)C1 | c1c(CC2CCC2)nnn1CCN1CCCC1 | 277.416 | 79.4327 | 1.823 | 5 | 1 |
CN(Cc1ccccc1)C(=O)CNC(=O)[C@@]1(C)CCCO1 | 123,940,340 | LVGXOESNQRQBFZ-MRXNPFEDSA-N | 290.363 | 1.33 | 0 | 10 | CDAE | null | CN(Cc1ccccc1)C(=O)CNC(=O)[C@@]1(C)CCCO1 | true | CC(CCC(C)C1(C)CCCC1)C(C)CC1CCCCC1 | O=C(CNC(=O)C1CCCO1)NCc1ccccc1 | 290.363 | 79.5167 | 1.3303 | 3 | 1 |
CN(C(=O)NC1CC1)[C@@H]1CCN(c2ccccc2)C1=O | 172,117,804 | AUPFJJQYXXFZJG-CYBMUJFWSA-N | 273.336 | 1.596 | 0 | 10 | CDAE | null | CN(C(=O)NC1CC1)[C@@H]1CCN(c2ccccc2)C1=O | true | CC(CC1CC1)C(C)C1CCC(C2CCCCC2)C1C | O=C(NC1CC1)NC1CCN(c2ccccc2)C1=O | 273.336 | 76.5167 | 1.5957 | 2 | 1 |
COc1cc([C@H](O)CN)ccc1I | 1,951,362,669 | FLZJJKUMNCRHOM-MRVPVSSYSA-N | 293.104 | 1.292 | 0 | 10 | CDAE | null | COc1cc([C@H](O)CN)ccc1I | true | CCC(C)C1CCC(C)C(CC)C1 | c1ccccc1 | 293.104 | 59.7252 | 1.2919 | 3 | 2 |
COc1cc(CN2C[C@@H](C)[C@H](CCN)C2)sn1 | 723,901,706 | JQLBIPHNPRZDPE-NXEZZACHSA-N | 255.387 | 1.568 | 0 | 10 | CDAE | null | COc1cc(CN2C[C@@H](CCN)[C@H](C)C2)sn1 | false | CCCC1CC(CC2CCC(CC)C2)CC1C | c1cc(CN2CCCC2)sn1 | 255.387 | 70.2684 | 1.5684 | 5 | 1 |
COc1cc(CN[C@H]2C[C@@]2(C)OC)cc2c1OCCO2 | 694,322,256 | LGHPSFXIHOPSTO-DZGCQCFKSA-N | 279.336 | 1.733 | 0 | 10 | CDAE | null | COc1cc(CN[C@H]2C[C@@]2(C)OC)cc2c1OCCO2 | true | CCC1CC(CCC2CC2(C)CC)CC2CCCCC12 | c1cc2c(cc1CNC1CC1)OCCO2 | 279.336 | 74.6427 | 1.7334 | 5 | 1 |
CC1(C)CNC[C@H]1C(=O)N[C@H]1C[C@@H](c2ncc[nH]2)C1 | 1,973,653,467 | WBKXUQROYVQJJD-AXFHLTTASA-N | 262.357 | 1.018 | 0 | 10 | CDAE | null | CC1(C)CNC[C@H]1C(=O)N[C@H]1C[C@@H](c2ncc[nH]2)C1 | true | CC(CC1CC(C2CCCC2)C1)C1CCCC1(C)C | O=C(NC1CC(c2ncc[nH]2)C1)C1CCNC1 | 262.357 | 72.6341 | 1.0175 | 3 | 3 |
CC(C)[C@@H]1[C@H](C(=O)O)CCN1CCN1CCSCC1 | 2,264,781,758 | BFLLQEYXWUCNTB-CHWSQXEVSA-N | 286.441 | 1.466 | 0 | 10 | CDAE | null | CC(C)[C@@H]1[C@H](C(=O)O)CCN1CCN1CCSCC1 | true | CC(C)C1CCC(CCC2CCCCC2)C1C(C)C | C1CCN(CCN2CCSCC2)C1 | 286.441 | 79.7068 | 1.4663 | 4 | 1 |
CN[C@@H](c1cc(-n2cccn2)ncn1)c1cncs1 | 2,102,022,567 | KZCJUIPXCMWCLP-LBPRGKRZSA-N | 272.337 | 1.428 | 0 | 10 | CDAE | null | CN[C@@H](c1cc(-n2cccn2)ncn1)c1cncs1 | true | CCC(C1CCCC1)C1CCCC(C2CCCC2)C1 | c1cnn(-c2cc(Cc3cncs3)ncn2)c1 | 272.337 | 72.1707 | 1.4276 | 7 | 1 |
CO[C@]1(C(=O)C[C@H]2C[C@]23CCCOC3)CCNC1 | 2,077,702,915 | ALAHEYHEJUROPX-FPMFFAJLSA-N | 253.342 | 1.141 | 0 | 10 | CDAE | null | CO[C@]1(C(=O)C[C@H]2C[C@]23CCCOC3)CCNC1 | true | CCC1(C(C)CC2CC23CCCCC3)CCCC1 | O=C(CC1CC12CCCOC2)C1CCNC1 | 253.342 | 67.4437 | 1.1408 | 4 | 1 |
CO[C@H](C(=O)N[C@@H]1C[C@H]2CC[C@H]1CC2=O)C1CC1 | 2,328,357,171 | NDZPAJLIIKOZAG-WGBDABJCSA-N | 251.326 | 1.285 | 0 | 10 | CDAE | null | CO[C@H](C(=O)N[C@@H]1C[C@H]2CC[C@H]1CC2=O)C1CC1 | true | CCC(C(C)CC1CC2CCC1CC2C)C1CC1 | O=C(CC1CC1)NC1CC2CCC1CC2=O | 251.326 | 65.9067 | 1.2853 | 3 | 1 |
COC(=O)[C@H]1CCCCCN1C(=O)/C=C\c1ccncn1 | 781,375,770 | MQECCMYNLKZKLH-FMFIFOJESA-N | 289.335 | 1.434 | 0 | 10 | CDAE | null | COC(=O)[C@H]1CCCCCN1C(=O)/C=C\c1ccncn1 | true | CCC(C)C1CCCCCC1C(C)CCC1CCCCC1 | O=C(C=Cc1ccncn1)N1CCCCCC1 | 289.335 | 77.051 | 1.434 | 5 | 0 |
CCCNc1ncccc1CN(C)C[C@@H](O)COC | 52,730,914 | FXRLWJRPUJUJTB-CYBMUJFWSA-N | 267.373 | 1.343 | 0 | 10 | CDAE | null | CCCNc1ncccc1CN(C)C[C@@H](O)COC | true | CCCCC1CCCCC1CC(C)CC(C)CCC | c1ccncc1 | 267.373 | 77.2345 | 1.3426 | 5 | 2 |
COc1cncc(C(=O)[C@H](O)[C@]2(C)CCCCO2)c1C | 2,147,286,288 | RMSUYSDSHWFEKN-GJZGRUSLSA-N | 279.336 | 1.901 | 0 | 10 | CDAE | null | COc1cncc(C(=O)[C@H](O)[C@]2(C)CCCCO2)c1C | true | CCC1CCCC(C(C)C(C)C2(C)CCCCC2)C1C | O=C(CC1CCCCO1)c1cccnc1 | 279.336 | 74.0713 | 1.90142 | 5 | 1 |
Brc1n[nH]c(=NCC[C@@H]2CCO2)s1 | 2,242,553,678 | PVYZBWMYEALBKE-RXMQYKEDSA-N | 264.148 | 1.313 | 0 | 10 | CDAE | null | Brc1n[nH]c(=NCC[C@@H]2CCO2)s1 | true | CC1CCC(CCCC2CCC2)C1 | c1n[nH]c(=NCCC2CCO2)s1 | 264.148 | 53.5687 | 1.3134 | 4 | 1 |
COc1ccc([C@@H](N)CN2CCOC[C@H](C)C2)cc1 | 399,327,336 | STOGDMFFFPYNRI-DOMZBBRYSA-N | 264.369 | 1.663 | 0 | 10 | CDAE | null | COc1ccc([C@@H](N)CN2CCOC[C@H](C)C2)cc1 | true | CCC1CCC(C(C)CC2CCCCC(C)C2)CC1 | c1ccc(CCN2CCCOCC2)cc1 | 264.369 | 76.3454 | 1.6633 | 4 | 1 |
COCCN(C[C@]1(C)CC[C@H](N)C1)[C@@H](C)COC | 1,916,536,712 | QCNFISWEZACONJ-MELADBBJSA-N | 258.406 | 1.487 | 0 | 10 | CDAE | null | COCCN(C[C@]1(C)CC[C@H](N)C1)[C@@H](C)COC | true | CCCCC(CC1(C)CCC(C)C1)C(C)CCC | C1CCCC1 | 258.406 | 74.7204 | 1.4872 | 4 | 1 |
O=C(N[C@H]1CC[C@H]1CO)c1cc2ccccc2oc1=O | 2,233,802,411 | QTHMPCHMWKEVGE-JQWIXIFHSA-N | 273.288 | 1.294 | 0 | 10 | CDAE | null | O=C(N[C@H]1CC[C@H]1CO)c1cc2ccccc2oc1=O | true | CCC1CCC1CC(C)C1CC2CCCCC2CC1C | O=C(NC1CCC1)c1cc2ccccc2oc1=O | 273.288 | 73.548 | 1.2937 | 4 | 2 |
CC1(C)CN(C(=O)[C@@H]2CC[C@@H]3C[C@H]32)C[C@@H]1CCO | 2,222,542,811 | REGYFAGXJFBTHL-YVECIDJPSA-N | 251.37 | 1.9 | 0 | 10 | CDAE | null | CC1(C)CN(C(=O)[C@@H]2CC[C@@H]3C[C@H]32)C[C@@H]1CCO | true | CCCC1CC(C(C)C2CCC3CC32)CC1(C)C | O=C(C1CCC2CC21)N1CCCC1 | 251.37 | 69.8748 | 1.8995 | 2 | 1 |
CC[C@@H]1CN(c2cc(C(F)(F)F)ncn2)C[C@@H]1CO | 2,140,765,117 | IYHMXNHGTIMNIT-RKDXNWHRSA-N | 275.274 | 1.95 | 0 | 10 | CDAE | null | CC[C@@H]1CN(c2cc(C(F)(F)F)ncn2)C[C@@H]1CO | true | CCC1CC(C2CCCC(C(C)(C)C)C2)CC1CC | c1cc(N2CCCC2)ncn1 | 275.274 | 63.6038 | 1.9501 | 4 | 1 |
CCN(Cc1cnn(C)c1)[C@@H](CN)[C@@H]1[C@@H](C)[C@H]1C | 2,070,749,435 | OEKYGGMNHZEKJU-UZGDPCLZSA-N | 250.39 | 1.471 | 0 | 10 | CDAE | null | CCN(Cc1cnn(C)c1)[C@@H](CN)[C@H]1[C@H](C)[C@@H]1C | false | CCC(CC1CCC(C)C1)C(CC)C1C(C)C1C | c1n[nH]cc1CNCC1CC1 | 250.39 | 73.9524 | 1.4713 | 4 | 1 |
C[C@@H](CCC(F)(F)F)NC[C@H](O)CN(C)C1CC1 | 1,964,713,598 | PQNBCVSBHWSJJN-ONGXEEELSA-N | 268.323 | 1.762 | 0 | 10 | CDAE | null | C[C@@H](CCC(F)(F)F)NC[C@H](O)CN(C)C1CC1 | true | CC(CCC(C)CC(C)C1CC1)CCC(C)(C)C | C1CC1 | 268.323 | 64.4125 | 1.7621 | 3 | 2 |
CCCN[C@@H](C)c1cc(N2C[C@@H](O)C[C@@H](O)C2)ccn1 | 2,161,353,861 | BRXDIEZCGQCYFY-FPMFFAJLSA-N | 279.384 | 1.074 | 0 | 10 | CDAE | null | CCCN[C@@H](C)c1cc(N2C[C@H](O)C[C@H](O)C2)ccn1 | false | CCCCC(C)C1CCCC(C2CC(C)CC(C)C2)C1 | c1cc(N2CCCCC2)ccn1 | 279.384 | 79.7893 | 1.0741 | 5 | 3 |
O=C(N[C@H]1[C@H]2CCC[C@H]21)N[C@@H]1CCOC2(CCOCC2)C1 | 584,268,047 | RQLMJYDCVQXJEY-YIYPIFLZSA-N | 294.395 | 1.812 | 0 | 10 | CDAE | null | O=C(N[C@@H]1CCOC2(CCOCC2)C1)N[C@@H]1[C@@H]2CCC[C@@H]21 | false | CC(CC1CCCC2(CCCCC2)C1)CC1C2CCCC21 | O=C(NC1CCOC2(CCOCC2)C1)NC1C2CCCC21 | 294.395 | 78.0444 | 1.8123 | 3 | 2 |
CC[C@](C)(CN(C)[C@H](CN)[C@H]1C[C@@H]2CC[C@H]1O2)OC | 2,331,658,521 | IDLITXWWTSEHNQ-NJVJYBDUSA-N | 270.417 | 1.628 | 0 | 10 | CDAE | null | CC[C@](C)(CN(C)[C@H](CN)[C@H]1C[C@@H]2CC[C@H]1O2)OC | true | CCC(C(C)CC(C)(CC)CC)C1CC2CCC1C2 | C1CC2CCC1O2 | 270.417 | 77.1794 | 1.6281 | 4 | 1 |
C[C@H](CO)S[C@@H]1CCC(C)(C)[C@](N)(C(=O)O)C1 | 1,949,661,678 | YPSIDEKPPPLDTF-KBVBSXBZSA-N | 261.387 | 1.461 | 0 | 10 | CDAE | null | C[C@H](CO)S[C@@H]1CCC(C)(C)[C@](N)(C(=O)O)C1 | true | CCC(C)CC1CCC(C)(C)C(C)(C(C)C)C1 | C1CCCCC1 | 261.387 | 70.113 | 1.4612 | 4 | 3 |
C[C@@H](O)C12CCC(CC1)N2C(=O)[C@H]1CNCC(C)(C)C1 | 2,172,153,842 | DBEHZJDVYCPHHS-LFOFOYIVSA-N | 280.412 | 1.527 | 0 | 10 | CDAE | null | C[C@@H](O)C12CCC(CC1)N2C(=O)[C@H]1CNCC(C)(C)C1 | true | CC(C1CCCC(C)(C)C1)C1C2CCC1(C(C)C)CC2 | O=C(C1CCCNC1)N1C2CCC1CC2 | 280.412 | 78.2715 | 1.5265 | 3 | 2 |
CC[C@](N)(CNCCOCc1ccccc1)COC | 390,014,200 | PZXQMHPFWVFCJK-HNNXBMFYSA-N | 266.385 | 1.547 | 0 | 10 | CDAE | null | CC[C@](N)(CNCCOCc1ccccc1)COC | true | CCCC(C)(CC)CCCCCCC1CCCCC1 | c1ccccc1 | 266.385 | 78.0531 | 1.5467 | 4 | 2 |
Cn1cnnc1[C@@H](NN)c1ccc(Br)cc1 | 382,394,705 | PHAFHVFZAOHWLR-VIFPVBQESA-N | 282.145 | 1.13 | 0 | 10 | CDAE | null | Cn1cnnc1[C@@H](NN)c1ccc(Br)cc1 | true | CCC(C1CCC(C)CC1)C1CCCC1C | c1ccc(Cc2nnc[nH]2)cc1 | 282.145 | 64.3111 | 1.1303 | 5 | 2 |
CNCc1ccc(C(=O)N[C@H](C)[C@H](O)C(F)(F)F)o1 | 1,889,414,404 | HNCVORXZWKKXBS-MUWHJKNJSA-N | 280.246 | 1.041 | 0 | 10 | CDAE | null | CNCc1ccc(C(=O)N[C@H](C)[C@H](O)C(F)(F)F)o1 | true | CCCC1CCC(C(C)CC(C)C(C)C(C)(C)C)C1 | c1ccoc1 | 280.246 | 60.4617 | 1.0405 | 4 | 3 |
CN[C@@H](c1ncn(C)n1)[C@@H](C)CNC(=O)OC(C)(C)C | 714,834,174 | FXLAOOQKSGZBRC-VHSXEESVSA-N | 283.376 | 1.236 | 0 | 10 | CDAE | null | CN[C@@H](c1ncn(C)n1)[C@@H](C)CNC(=O)OC(C)(C)C | true | CCC(C(C)CCC(C)CC(C)(C)C)C1CCC(C)C1 | c1nc[nH]n1 | 283.376 | 76.2044 | 1.2364 | 6 | 2 |
C[C@H](N(C)C(=O)c1cccn2cnnc12)C1(C)CC1 | 1,953,102,663 | ALOPKUCAQGSNLN-JTQLQIEISA-N | 258.325 | 1.99 | 0 | 10 | CDAE | null | C[C@H](N(C)C(=O)c1cccn2cnnc12)C1(C)CC1 | true | CC(C(C)C(C)C1(C)CC1)C1CCCC2CCCC21 | O=C(NCC1CC1)c1cccn2cnnc12 | 258.325 | 71.8835 | 1.9899 | 4 | 0 |
Cc1cc(CCNC(=O)[C@@H]2CC23CCOCC3)on1 | 553,234,483 | PERJUOOZNJLLJG-LBPRGKRZSA-N | 264.325 | 1.458 | 0 | 10 | CDAE | null | Cc1cc(CCNC(=O)[C@@H]2CC23CCOCC3)on1 | true | CC1CCC(CCCC(C)C2CC23CCCCC3)C1 | O=C(NCCc1ccno1)C1CC12CCOCC2 | 264.325 | 68.5467 | 1.45842 | 4 | 1 |
CCN[C@@H]1CC[C@@H]1CS(=O)(=O)NCC(C)(C)CCF | 1,875,705,881 | GVDBYCOLCAEFNW-VXGBXAGGSA-N | 294.436 | 1.68 | 0 | 10 | CDAE | null | CCN[C@@H]1CC[C@@H]1CS(=O)(=O)NCC(C)(C)CCF | true | CCCC1CCC1CC(C)(C)CCC(C)(C)CCC | C1CCC1 | 294.436 | 76.3512 | 1.6797 | 3 | 2 |
Cc1cc(C(N)=O)ccc1O[C@](C)(C(=O)O)C1(F)CC1 | 2,176,580,147 | FUQPXYAHDSVRKL-CYBMUJFWSA-N | 281.283 | 1.818 | 0 | 10 | CDAE | null | Cc1cc(C(N)=O)ccc1O[C@](C)(C(=O)O)C1(F)CC1 | true | CC(C)C1CCC(CC(C)(C(C)C)C2(C)CC2)C(C)C1 | c1ccc(OCC2CC2)cc1 | 281.283 | 69.4387 | 1.81812 | 3 | 2 |
CCCN[C@H]1[C@H](OCCN(C)C)COCCC1(F)F | 2,119,216,395 | WWQMDNUYVZDFDL-NEPJUHHUSA-N | 280.359 | 1.357 | 0 | 10 | CDAE | null | CCCN[C@H]1[C@H](OCCN(C)C)COCCC1(F)F | true | CCCCC1C(CCCC(C)C)CCCCC1(C)C | C1CCCOCC1 | 280.359 | 70.7587 | 1.357 | 4 | 1 |
CCN(C(=O)c1cc(N)cs1)[C@@H]1CCCOC1 | 402,654,984 | LIGWDNSEBOEDQX-SNVBAGLBSA-N | 254.355 | 1.971 | 0 | 10 | CDAE | null | CCN(C(=O)c1cc(N)cs1)[C@@H]1CCCOC1 | true | CCC(C1CCCCC1)C(C)C1CCC(C)C1 | O=C(NC1CCCOC1)c1cccs1 | 254.355 | 69.2829 | 1.9714 | 4 | 1 |
NN[C@H](C[C@H]1CC12CC2)c1cccc2c1S(=O)(=O)CC2 | 2,207,797,285 | HSHUTCPFSOLVIM-WCQYABFASA-N | 292.404 | 1.711 | 0 | 10 | CDAE | null | NN[C@H](C[C@H]1CC12CC2)c1cccc2c1S(=O)(=O)CC2 | true | CCC(CC1CC12CC2)C1CCCC2CCC(C)(C)C21 | O=S1(=O)CCc2cccc(CCC3CC34CC4)c21 | 292.404 | 76.6539 | 1.711 | 4 | 2 |
C[C@H](NC(=O)[C@@]12CC[C@@](C)(CN1)C2)[C@H]1CCCO1 | 2,078,765,142 | LABADLBNKICHEQ-UNJBNNCHSA-N | 252.358 | 1.202 | 0 | 10 | CDAE | null | C[C@H](NC(=O)[C@@]12CC[C@@](C)(CN1)C2)[C@H]1CCCO1 | true | CC(CC(C)C12CCC(C)(CC1)C2)C1CCCC1 | O=C(NCC1CCCO1)C12CCC(CN1)C2 | 252.358 | 69.2704 | 1.2023 | 3 | 2 |
Cn1cncc1CCNC[C@H]1CCC2(CCC2)CO1 | 716,303,220 | GLYGFRAUSBAIEQ-CQSZACIVSA-N | 263.385 | 1.902 | 0 | 10 | CDAE | null | Cn1cncc1CCNC[C@H]1CCC2(CCC2)CO1 | true | CC1CCCC1CCCCC1CCC2(CCC2)CC1 | c1ncc(CCNCC2CCC3(CCC3)CO2)[nH]1 | 263.385 | 75.0397 | 1.9015 | 4 | 1 |
NC[C@H]1CCCN(C(=O)N2[C@H]3CC[C@@H]2[C@H]2CC[C@@H]3O2)C1 | 2,198,646,911 | RWZXXDPXCOSOOC-RGDJUOJXSA-N | 279.384 | 1.171 | 0 | 10 | CDAE | null | NC[C@H]1CCCN(C(=O)N2[C@@H]3CC[C@H]2[C@@H]2CC[C@H]3O2)C1 | false | CCC1CCCC(C(C)C2C3CCC2C2CCC3C2)C1 | O=C(N1CCCCC1)N1C2CCC1C1CCC2O1 | 279.384 | 75.2914 | 1.1713 | 3 | 1 |
CN(CCN1CCC(CN)CC1)C[C@@H]1CC[C@@H]2C[C@@H]21 | 2,101,790,658 | WAJGLXCYYVEQJO-PMPSAXMXSA-N | 265.445 | 1.635 | 0 | 10 | CDAE | null | CN(CCN1CCC(CN)CC1)C[C@@H]1CC[C@@H]2C[C@@H]21 | true | CCC1CCC(CCC(C)CC2CCC3CC23)CC1 | C1CCN(CCNCC2CCC3CC23)CC1 | 265.445 | 80.0364 | 1.635 | 3 | 1 |
COC(=O)[C@H](CCSc1nc(C)ns1)NC(C)C | 130,457,201 | FQXAGJQNJXPZAG-VIFPVBQESA-N | 289.426 | 1.868 | 0 | 10 | CDAE | null | COC(=O)[C@H](CCSc1nc(C)ns1)NC(C)C | true | CCC(C)C(CCCC1CCC(C)C1)CC(C)C | c1ncsn1 | 289.426 | 74.0627 | 1.86832 | 7 | 1 |
CCCN(CCC)C(=O)CONC(=N)[C@H]1C[C@H]1C | 848,516,473 | CNCJKBGYYQDNLN-MNOVXSKESA-N | 255.362 | 1.789 | 0 | 10 | CDAE | null | CCCN(CCC)C(=O)CONC(=N)[C@H]1C[C@H]1C | true | CCCC(CCC)C(C)CCCC(C)C1CC1C | C1CC1 | 255.362 | 71.2474 | 1.78947 | 3 | 2 |
CCCN[C@H](c1ccns1)c1nnn(C)c1COC | 1,926,432,064 | CJMVHYTUZPUERA-GFCCVEGCSA-N | 281.385 | 1.507 | 0 | 10 | CDAE | null | CCCN[C@H](c1ccns1)c1nnn(C)c1COC | true | CCCCC(C1CCCC1)C1CCC(C)C1CCC | c1cc(Cc2c[nH]nn2)sn1 | 281.385 | 73.9667 | 1.507 | 7 | 1 |
Cc1cnc(C(=O)N2[C@H](CN)C[C@@H]3CCC[C@H]32)cn1 | 2,108,551,097 | PXSBAPUJCWDWSK-GMXVVIOVSA-N | 260.341 | 1.127 | 0 | 10 | CDAE | null | Cc1cnc(C(=O)N2[C@H](CN)C[C@@H]3CCC[C@H]32)cn1 | true | CCC1CC2CCCC2C1C(C)C1CCC(C)CC1 | O=C(c1cnccn1)N1CCC2CCCC21 | 260.341 | 71.5269 | 1.12692 | 4 | 1 |
CO[C@@H]1[C@@H](O)C[C@@H]1NC(=O)c1cc(Cl)sc1Cl | 2,249,793,212 | HZBDXHCJGHDHGB-HAFWLYHUSA-N | 296.175 | 1.933 | 0 | 10 | CDAE | null | CO[C@H]1[C@@H](NC(=O)c2cc(Cl)sc2Cl)C[C@@H]1O | false | CCC1C(C)CC1CC(C)C1CC(C)CC1C | O=C(NC1CCC1)c1ccsc1 | 296.175 | 67.014 | 1.9329 | 4 | 2 |
COc1ccnc([C@H](N)[C@H](O)c2cccc(C)c2)n1 | 2,101,761,955 | PEFDCLFUGHSZRB-CHWSQXEVSA-N | 259.309 | 1.527 | 0 | 10 | CDAE | null | COc1ccnc([C@H](N)[C@H](O)c2cccc(C)c2)n1 | true | CCC1CCCC(C(C)C(C)C2CCCC(C)C2)C1 | c1ccc(CCc2ncccn2)cc1 | 259.309 | 71.6512 | 1.52702 | 5 | 2 |
CCNCCN(CC)C(=O)[C@@H]1CCCc2n[nH]cc21 | 1,482,924,556 | QMLLKFYCIVLQII-LLVKDONJSA-N | 264.373 | 1.288 | 0 | 10 | CDAE | null | CCNCCN(CC)C(=O)[C@@H]1CCCc2n[nH]cc21 | true | CCCCCC(CC)C(C)C1CCCC2CCCC21 | c1[nH]nc2c1CCCC2 | 264.373 | 75.0644 | 1.2876 | 3 | 2 |
CCc1nc(N)c(C)c(N(C)C[C@@H]2C[C@H]2CF)n1 | 2,071,461,290 | LXHLWOAAPBCHQU-UWVGGRQHSA-N | 252.337 | 1.971 | 0 | 10 | CDAE | null | CCc1nc(N)c(C)c(N(C)C[C@@H]2C[C@H]2CF)n1 | true | CCC1CC(C)C(C)C(C(C)CC2CC2CC)C1 | c1cc(NCC2CC2)ncn1 | 252.337 | 71.4014 | 1.97142 | 4 | 1 |
CCCSC1CN(CC(=O)N2CCO[C@@H](C)C2)C1 | 2,075,041,723 | BQCBNXKWMLHCBW-NSHDSACASA-N | 272.414 | 1.061 | 0 | 10 | CDAE | null | CCCSC1CN(CC(=O)N2CCO[C@@H](C)C2)C1 | true | CCCCC1CC(CC(C)C2CCCC(C)C2)C1 | O=C(CN1CCC1)N1CCOCC1 | 272.414 | 74.971 | 1.0611 | 4 | 0 |
CC(=O)c1ccc(N2CCC(C)(N(C)C)CC2)nn1 | 2,095,661,929 | OUECHQQDIIVEKY-UHFFFAOYSA-N | 262.357 | 1.6 | 0 | 10 | CDAE | null | CC(=O)c1ccc(N2CCC(C)(N(C)C)CC2)nn1 | true | CC(C)C1CCC(C2CCC(C)(C(C)C)CC2)CC1 | c1cnnc(N2CCCCC2)c1 | 262.357 | 75.5755 | 1.5997 | 5 | 0 |
CNS(=O)(=O)CCCN1C[C@@H]2CCC[C@H](C1)C2(F)F | 2,231,254,547 | KCPXIXAVQCHPCZ-PHIMTYICSA-N | 296.383 | 1.293 | 0 | 10 | CDAE | null | CNS(=O)(=O)CCCN1C[C@H]2CCC[C@@H](C1)C2(F)F | false | CCC(C)(C)CCCC1CC2CCCC(C1)C2(C)C | C1CC2CNCC(C1)C2 | 296.383 | 69.6815 | 1.2929 | 3 | 1 |
CCCN(CCOC)C(=O)N[C@@](C)(CC)C(=O)O | 2,036,707,652 | GHENKTBSGBWXPP-LBPRGKRZSA-N | 260.334 | 1.308 | 0 | 10 | CDAE | null | CCCN(CCOC)C(=O)N[C@@](C)(CC)C(=O)O | true | CCCCC(CCC)C(C)CC(C)(CC)C(C)C | 260.334 | 68.6035 | 1.3077 | 3 | 2 | |
C[C@]12CNC[C@]1(COc1ccc(C(N)=O)cc1Cl)C2 | 2,109,158,572 | RZLRVTCYNGZIJN-KBPBESRZSA-N | 280.755 | 1.817 | 0 | 10 | CDAE | null | C[C@]12CNC[C@]1(COc1ccc(C(N)=O)cc1Cl)C2 | true | CC(C)C1CCC(CCC23CCCC2(C)C3)C(C)C1 | c1ccc(OCC23CNCC2C3)cc1 | 280.755 | 73.4916 | 1.8173 | 3 | 2 |
CCC[C@]1(C(=O)O)CCCN1[C@H]1CCN(C)[C@@H]1C | 1,924,447,000 | OAJMFLQDFIURTK-MBNYWOFBSA-N | 254.374 | 1.798 | 0 | 10 | CDAE | null | CCC[C@]1(C(=O)O)CCCN1[C@H]1CCN(C)[C@@H]1C | true | CCCC1(C(C)C)CCCC1C1CCC(C)C1C | C1CCN(C2CCNC2)C1 | 254.374 | 71.7118 | 1.7983 | 3 | 1 |
C[C@@H]1CCN(C(=O)NC[C@]2(Cl)CC2(F)F)[C@H]1C(=O)O | 2,140,627,871 | OYUSWJKPPVUKFR-BRDIYROLSA-N | 296.701 | 1.508 | 0 | 10 | CDAE | null | C[C@@H]1CCN(C(=O)NC[C@]2(Cl)CC2(F)F)[C@H]1C(=O)O | true | CC(C)C1C(C)CCC1C(C)CCC1(C)CC1(C)C | O=C(NCC1CC1)N1CCCC1 | 296.701 | 63.4575 | 1.5076 | 2 | 2 |
CCOCCOCC(=O)N(C)CCOc1ccccc1F | 56,968,138 | CTEWKAGKFQTGCJ-UHFFFAOYSA-N | 299.342 | 1.716 | 0 | 10 | CDAE | null | CCOCCOCC(=O)N(C)CCOc1ccccc1F | true | CCCCCCCC(C)C(C)CCCC1CCCCC1C | c1ccccc1 | 299.342 | 76.844 | 1.716 | 4 | 0 |
C[C@H](NC(=S)NC[C@H]1CCCO1)c1ccnc(O)c1 | 840,754,472 | HUSPHLKFJUNNCF-GXSJLCMTSA-N | 281.381 | 1.491 | 0 | 10 | CDAE | null | C[C@H](NC(=S)NC[C@H]1CCCO1)c1ccnc(O)c1 | true | CC(CCC1CCCC1)CC(C)C1CCCC(C)C1 | S=C(NCc1ccncc1)NCC1CCCO1 | 281.381 | 77.0272 | 1.4913 | 4 | 3 |
CO[C@@H](CNC[C@]12C[C@](N)(C1)[C@@H](C)O2)C1CCCC1 | 2,266,077,494 | XKKBTFFNLLJWHL-FAAHXZRKSA-N | 268.401 | 1.43 | 0 | 10 | CDAE | null | CO[C@@H](CNC[C@]12C[C@](N)(C1)[C@@H](C)O2)C1CCCC1 | true | CCC(CCCC12CC(C)C(C)(C1)C2)C1CCCC1 | C1CCC(CCNCC23CC(CO2)C3)C1 | 268.401 | 75.0551 | 1.43 | 4 | 2 |
C[C@@H]1CC2CC(CN(C)C(=O)[C@@]34CNC[C@@H]3C4)(C2)O1 | 2,342,366,438 | XVIIVBIUECTAHI-GBFZBRKISA-N | 264.369 | 1.012 | 0 | 10 | CDAE | null | C[C@@H]1CC2CC(CN(C)C(=O)[C@@]34CNC[C@@H]3C4)(C2)O1 | true | CC1CC2CC(CC(C)C(C)C34CCCC3C4)(C1)C2 | O=C(NCC12CC(CCO1)C2)C12CNCC1C2 | 264.369 | 71.6657 | 1.0119 | 3 | 1 |
O=C(N=S1(=O)CCCCC1)C1CC2(CCN2)C1 | 1,998,023,278 | SFOLBYFGOGVCEJ-UHFFFAOYSA-N | 256.371 | 1.307 | 0 | 10 | CDAE | null | O=C(N=S1(=O)CCCCC1)C1CC2(CCN2)C1 | true | CC(CC1(C)CCCCC1)C1CC2(CCC2)C1 | O=C(N=S1(=O)CCCCC1)C1CC2(CCN2)C1 | 256.371 | 67.2371 | 1.307 | 3 | 1 |
Cn1c(CCN)nnc1S[C@H]1CCOC2(CCC2)C1 | 720,941,690 | VYDAZTJCUIXNDJ-JTQLQIEISA-N | 282.413 | 1.51 | 0 | 10 | CDAE | null | Cn1c(CCN)nnc1S[C@H]1CCOC2(CCC2)C1 | true | CCCC1CCC(CC2CCCC3(CCC3)C2)C1C | c1nnc(SC2CCOC3(CCC3)C2)[nH]1 | 282.413 | 75.1744 | 1.5101 | 6 | 1 |
CCc1nnc(C(=O)C2(O)CCN(C3CC3)CC2)s1 | 2,090,890,443 | VGBXOMVQPSZQIP-UHFFFAOYSA-N | 281.381 | 1.273 | 0 | 10 | CDAE | null | CCc1nnc(C(=O)C2(O)CCN(C3CC3)CC2)s1 | true | CCC1CCC(C(C)C2(C)CCC(C3CC3)CC2)C1 | O=C(c1nncs1)C1CCN(C2CC2)CC1 | 281.381 | 72.3963 | 1.2725 | 6 | 1 |
O=C(CC(F)(F)C(F)(F)F)N1CCn2ncc(O)c2C1 | 2,168,334,091 | POGHYEPORQRWHM-UHFFFAOYSA-N | 299.199 | 1.519 | 0 | 10 | CDAE | null | O=C(CC(F)(F)C(F)(F)F)N1CCn2ncc(O)c2C1 | true | CC(CC(C)(C)C(C)(C)C)C1CCC2CCC(C)C2C1 | c1cc2n(n1)CCNC2 | 299.199 | 54.9278 | 1.5186 | 4 | 1 |
CN(C[C@H]1CCCC(F)(F)C1)C(=O)[C@]1(CO)CCCN1 | 2,168,647,706 | OCUPONBAHHGFDS-WCQYABFASA-N | 290.354 | 1.385 | 0 | 10 | CDAE | null | CN(C[C@H]1CCCC(F)(F)C1)C(=O)[C@]1(CO)CCCN1 | true | CCC1(C(C)C(C)CC2CCCC(C)(C)C2)CCCC1 | O=C(NCC1CCCCC1)C1CCCN1 | 290.354 | 71.5955 | 1.3848 | 3 | 2 |
CN[C@H](CCN1CCOCC1)c1cccc(C)c1OC | 2,233,235,057 | ZDMSWWXXSWMPFD-OAHLLOKOSA-N | 278.396 | 1.986 | 0 | 10 | CDAE | null | CN[C@H](CCN1CCOCC1)c1cccc(C)c1OC | true | CCC(CCC1CCCCC1)C1CCCC(C)C1CC | c1ccc(CCCN2CCOCC2)cc1 | 278.396 | 81.4077 | 1.98642 | 4 | 1 |
C[C@H](CC(=O)O)CC(=O)N(C)C[C@H]1CC12CCOCC2 | 2,198,256,753 | SZBASGKDTFXKCY-NWDGAFQWSA-N | 283.368 | 1.762 | 0 | 10 | CDAE | null | C[C@H](CC(=O)O)CC(=O)N(C)C[C@H]1CC12CCOCC2 | true | CC(C)CC(C)CC(C)C(C)CC1CC12CCCCC2 | C1CC2(CCO1)CC2 | 283.368 | 74.2638 | 1.7624 | 3 | 1 |
CCc1conc1CN1CC[C@@]2(O)CCOC[C@@H]2C1 | 1,883,012,690 | QUWGDKBMWBFNHW-GXTWGEPZSA-N | 266.341 | 1.21 | 0 | 10 | CDAE | null | CCc1conc1CN1CC[C@@]2(O)CCOC[C@@H]2C1 | true | CCC1CCCC1CC1CCC2(C)CCCCC2C1 | c1cc(CN2CCC3CCOCC3C2)no1 | 266.341 | 69.6508 | 1.2103 | 5 | 1 |
C[C@@H](CNC(=O)N[C@]1(C(=O)O)C[C@H]1C)c1ccccc1 | 2,296,696,133 | IVMWFUSGUVQQHS-FIXISWKDSA-N | 276.336 | 1.953 | 0 | 10 | CDAE | null | C[C@@H]1C[C@]1(NC(=O)NC[C@H](C)c1ccccc1)C(=O)O | false | CC(CCC(C)C1CCCCC1)CC1(C(C)C)CC1C | O=C(NCCc1ccccc1)NC1CC1 | 276.336 | 75.5392 | 1.9525 | 2 | 3 |
Clc1ccc(-c2noc([C@]34CCO[C@H]3CNC4)n2)nc1 | 2,296,501,591 | XNGOFNNJGWRTLF-GWCFXTLKSA-N | 292.726 | 1.415 | 0 | 10 | CDAE | null | Clc1ccc(-c2noc([C@]34CCO[C@H]3CNC4)n2)nc1 | true | CC1CCC(C2CCC(C34CCCC3CCC4)C2)CC1 | c1ccc(-c2noc(C34CCOC3CNC4)n2)nc1 | 292.726 | 71.4437 | 1.4149 | 6 | 1 |
CC[C@@H]1CN(C(=O)[C@@H]2CC[C@H]3C[C@H]2CO3)CC[C@@H]1NC | 2,145,316,041 | DTHRCLHQLMESTD-FQKPHLNHSA-N | 280.412 | 1.648 | 0 | 10 | CDAE | null | CC[C@@H]1CN(C(=O)[C@@H]2CC[C@H]3C[C@H]2CO3)CC[C@@H]1NC | true | CCC1CCC(C(C)C2CCC3CCC2C3)CC1CC | O=C(C1CCC2CC1CO2)N1CCCCC1 | 280.412 | 78.3967 | 1.648 | 3 | 1 |
CCCN[C@H](C[C@@]12CCC[C@@H]1C2)[C@H](O)c1ncnn1C | 2,357,115,673 | AKMVIYUAAZLYIW-CXTNEJHOSA-N | 278.4 | 1.797 | 0 | 10 | CDAE | null | CCCN[C@H](C[C@@]12CCC[C@@H]1C2)[C@H](O)c1ncnn1C | true | CCCCC(CC12CCCC1C2)C(C)C1CCCC1C | c1n[nH]c(CCCC23CCCC2C3)n1 | 278.4 | 77.0525 | 1.797 | 5 | 2 |
Cc1nc(CN(C)[C@H](C)C(=O)N2C[C@H](C)C[C@@H](C)C2)no1 | 246,025,524 | VKQHEAKYIKCDJU-IJLUTSLNSA-N | 294.399 | 1.703 | 0 | 10 | CDAE | null | Cc1nc(CN(C)[C@H](C)C(=O)N2C[C@H](C)C[C@@H](C)C2)no1 | true | CC1CCC(CC(C)C(C)C(C)C2CC(C)CC(C)C2)C1 | O=C(CNCc1ncon1)N1CCCCC1 | 294.399 | 79.489 | 1.70282 | 5 | 0 |
CCn1nnc(CN(C)c2cccc(C)c2CCN)n1 | 2,197,852,231 | IFAOOUAWBQSUIZ-UHFFFAOYSA-N | 274.372 | 1.139 | 0 | 10 | CDAE | null | CCn1nnc(CN(C)c2cccc(C)c2CCN)n1 | true | CCCC1C(C)CCCC1C(C)CC1CCC(CC)C1 | c1ccc(NCc2nn[nH]n2)cc1 | 274.372 | 79.5354 | 1.13902 | 6 | 1 |
C[C@@H](C[C@H](C)C(=O)NC[C@H]1CC[C@@H](N)CC1)C(=O)O | 2,120,153,579 | AKWSPYZEBGSVGD-FIQHERPVSA-N | 270.373 | 1.367 | 0 | 10 | CDAE | null | C[C@@H](C[C@H](C)C(=O)NC[C@H]1CC[C@@H](N)CC1)C(=O)O | true | CC1CCC(CCC(C)C(C)CC(C)C(C)C)CC1 | C1CCCCC1 | 270.373 | 73.5239 | 1.367 | 3 | 3 |
NC[C@H]1CCC[C@@H]1C(=O)NCc1coc(C2CC2)n1 | 2,104,287,235 | YBFGLYBZOFGKJL-PWSUYJOCSA-N | 263.341 | 1.543 | 0 | 10 | CDAE | null | NC[C@H]1CCC[C@@H]1C(=O)NCc1coc(C2CC2)n1 | true | CCC1CCCC1C(C)CCC1CCC(C2CC2)C1 | O=C(NCc1coc(C2CC2)n1)C1CCCC1 | 263.341 | 70.2101 | 1.5432 | 4 | 2 |
N[C@H](c1cn2c(n1)CCCC2)[C@@H](O)[C@H]1CC12CCC2 | 2,341,465,537 | OWHXFOJQQICAOX-HONMWMINSA-N | 261.369 | 1.77 | 0 | 10 | CDAE | null | N[C@H](c1cn2c(n1)CCCC2)[C@@H](O)[C@H]1CC12CCC2 | true | CC(C1CC2CCCCC2C1)C(C)C1CC12CCC2 | c1c(CCC2CC23CCC3)nc2n1CCCC2 | 261.369 | 72.4912 | 1.7703 | 4 | 2 |
CC/C=C/CNc1sc(C(=O)OC)c(N)c1C(=O)NC | 385,045,847 | RXJYHNSLTSPKFE-AATRIKPKSA-N | 297.38 | 1.855 | 0 | 10 | CDAE | null | CC/C=C/CNc1sc(C(=O)OC)c(N)c1C(=O)NC | true | CCCCCCC1CC(C(C)CC)C(C)C1C(C)CC | c1ccsc1 | 297.38 | 81.3818 | 1.8546 | 6 | 3 |
Cc1cc(C)c(CN2CC[C@@H]3[C@H](C2)NC(=O)N3C)cn1 | 2,284,001,379 | VMZXMJPSXLLEOT-UONOGXRCSA-N | 274.368 | 1.296 | 0 | 10 | CDAE | null | Cc1cc(C)c(CN2CC[C@@H]3[C@H](C2)NC(=O)N3C)cn1 | true | CC1CCC(CC2CCC3C(C2)CC(C)C3C)C(C)C1 | O=C1NC2CCN(Cc3cccnc3)CC2N1 | 274.368 | 77.4757 | 1.29634 | 3 | 1 |
C[C@@H](c1cncn1C)N(C)S(=O)(=O)c1ccccc1 | 2,099,520,416 | IZOJGCUVFADOHU-NSHDSACASA-N | 279.365 | 1.802 | 0 | 10 | CDAE | null | C[C@@H](c1cncn1C)N(C)S(=O)(=O)c1ccccc1 | true | CC1CCCC1C(C)C(C)C(C)(C)C1CCCCC1 | O=S(=O)(NCc1cnc[nH]1)c1ccccc1 | 279.365 | 73.0138 | 1.8018 | 4 | 0 |
COC(=O)C[C@@H]1C[C@H](c2cnc(C)s2)CCN1 | 259,658,768 | JAVGEEHEBYULFS-ZJUUUORDSA-N | 254.355 | 1.85 | 0 | 10 | CDAE | null | COC(=O)C[C@@H]1C[C@H](c2cnc(C)s2)CCN1 | true | CCC(C)CC1CCCC(C2CCC(C)C2)C1 | c1ncc(C2CCNCC2)s1 | 254.355 | 67.2497 | 1.85022 | 5 | 1 |
CC[C@]1(C(=O)O)CCCCN1C(=O)[C@@H]1[C@@H]2CCNC[C@H]21 | 2,176,366,359 | PEDOAQVNAXFFNL-RTWAVKEYSA-N | 280.368 | 1.088 | 0 | 10 | CDAE | null | CC[C@]1(C(=O)O)CCCCN1C(=O)[C@@H]1[C@@H]2CCNC[C@H]21 | true | CCC1(C(C)C)CCCCC1C(C)C1C2CCCCC21 | O=C(C1C2CCNCC21)N1CCCCC1 | 280.368 | 74.1785 | 1.0878 | 3 | 2 |
CCC(=O)Nc1ccc(C(=O)NCCCC(=O)O)cc1 | 20,200,489 | OWVFPJSCBKWPAL-UHFFFAOYSA-N | 278.308 | 1.63 | 0 | 10 | CDAE | null | CCC(=O)Nc1ccc(C(=O)NCCCC(=O)O)cc1 | true | CCC(C)CC1CCC(C(C)CCCCC(C)C)CC1 | c1ccccc1 | 278.308 | 74.5657 | 1.6297 | 3 | 3 |
CO[C@@H](C(=O)O)C(=O)N(C)C[C@@H]1CC=C(C)CC1 | 2,221,647,458 | CPJNNOHULZKZMR-GHMZBOCLSA-N | 255.314 | 1.291 | 0 | 10 | CDAE | null | CO[C@@H](C(=O)O)C(=O)N(C)C[C@@H]1CC=C(C)CC1 | true | CCC(C(C)C)C(C)C(C)CC1CCC(C)CC1 | C1=CCCCC1 | 255.314 | 67.1678 | 1.2908 | 3 | 1 |
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