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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CCn1cc([C@]2(OCCCN)CCCSC2)nn1 | 2,263,066,279 | AIAKUYPABKNREL-LBPRGKRZSA-N | 270.402 | 1.386 | 0 | 10 | CDAE | null | CCn1cc([C@]2(OCCCN)CCCSC2)nn1 | true | CCCCCC1(C2CCC(CC)C2)CCCCC1 | c1[nH]nnc1C1CCCSC1 | 270.402 | 73.5564 | 1.3857 | 6 | 1 |
Cc1ccc([C@@H](C)NCCNS(=O)(=O)C(F)F)cc1 | 1,964,515,023 | OCFAJVYSMJLWCT-SNVBAGLBSA-N | 292.351 | 1.788 | 0 | 10 | CDAE | null | Cc1ccc([C@@H](C)NCCNS(=O)(=O)C(F)F)cc1 | true | CC1CCC(C(C)CCCCC(C)(C)C(C)C)CC1 | c1ccccc1 | 292.351 | 70.5232 | 1.78762 | 3 | 2 |
COCc1ccc(NC(=O)C(=O)N[C@H]2CCCOC2)cc1 | 193,205,441 | PTSBZSJGWVACMW-ZDUSSCGKSA-N | 292.335 | 1.067 | 0 | 10 | CDAE | null | COCc1ccc(NC(=O)C(=O)N[C@H]2CCCOC2)cc1 | true | CCCC1CCC(CC(C)C(C)CC2CCCCC2)CC1 | O=C(Nc1ccccc1)C(=O)NC1CCCOC1 | 292.335 | 77.7684 | 1.0667 | 4 | 2 |
CC[C@H](C(=O)NC[C@@]1(C)CCCN(C(C)=O)C1)N(C)C | 1,380,037,726 | QZIBJCPSHPRAPP-UKRRQHHQSA-N | 283.416 | 1.091 | 0 | 10 | CDAE | null | CC[C@H](C(=O)NC[C@@]1(C)CCCN(C(C)=O)C1)N(C)C | true | CCC(C(C)C)C(C)CCC1(C)CCCC(C(C)C)C1 | C1CCNCC1 | 283.416 | 80.3707 | 1.0914 | 3 | 1 |
Cc1cc(C(=O)N(C)CC(C)(C)CNCCCO)c(C)[nH]1 | 1,674,860,963 | TXUVTXUJQKATOP-UHFFFAOYSA-N | 295.427 | 1.702 | 0 | 10 | CDAE | null | Cc1cc(C(=O)N(C)CC(C)(C)CNCCCO)c(C)[nH]1 | true | CCCCCCC(C)(C)CC(C)C(C)C1CC(C)CC1C | c1cc[nH]c1 | 295.427 | 85.5807 | 1.70174 | 3 | 3 |
CC(C)NCc1cccnc1N1CC=CC[C@H]1CO | 2,119,807,025 | KLAXWRHPISAZBM-AWEZNQCLSA-N | 261.369 | 1.707 | 0 | 10 | CDAE | null | CC(C)NCc1cccnc1N1CC=CC[C@H]1CO | true | CCC1CCCCC1C1CCCCC1CCC(C)C | C1=CCN(c2ccccn2)CC1 | 261.369 | 78.1895 | 1.7068 | 4 | 2 |
CN[C@@H](C[C@H](O)c1cn2c(n1)CCCC2)C(F)F | 2,039,108,012 | MCPFRNONJYPEGJ-WPRPVWTQSA-N | 259.3 | 1.496 | 0 | 10 | CDAE | null | CN[C@@H](C[C@H](O)c1cn2c(n1)CCCC2)C(F)F | true | CCC(CC(C)C1CC2CCCCC2C1)C(C)C | c1cn2c(n1)CCCC2 | 259.3 | 63.5935 | 1.496 | 4 | 2 |
C[C@H]1CNC[C@@H](C(=O)N2CCOC3(CCC3)C2)C1 | 2,034,312,633 | CJDOBIJZLCJCMO-NEPJUHHUSA-N | 252.358 | 1.014 | 0 | 10 | CDAE | null | C[C@H]1CNC[C@@H](C(=O)N2CCOC3(CCC3)C2)C1 | true | CC1CCCC(C(C)C2CCCC3(CCC3)C2)C1 | O=C(C1CCCNC1)N1CCOC2(CCC2)C1 | 252.358 | 69.2547 | 1.0135 | 3 | 1 |
CO[C@@H]1CCN(c2ncccc2C2CC2)[C@@H](CN)C1 | 2,228,782,530 | MZDCZZKLJNPJHQ-CHWSQXEVSA-N | 261.369 | 1.902 | 0 | 10 | CDAE | null | CO[C@@H]1CCN(c2ncccc2C2CC2)[C@@H](CN)C1 | true | CCC1CCC(C2CCCCC2C2CC2)C(CC)C1 | c1cnc(N2CCCCC2)c(C2CC2)c1 | 261.369 | 76.4314 | 1.9015 | 4 | 1 |
COc1ccc([C@H](O)c2cn3c(n2)COCC3)cc1C | 706,110,418 | MKWOQVTYHCIFHB-HNNXBMFYSA-N | 274.32 | 1.812 | 0 | 10 | CDAE | null | COc1ccc([C@H](O)c2cn3c(n2)COCC3)cc1C | true | CCC1CCC(C(C)C2CC3CCCCC3C2)CC1C | c1ccc(Cc2cn3c(n2)COCC3)cc1 | 274.32 | 73.6758 | 1.81202 | 5 | 1 |
CCc1cnccc1[C@@H](OCCN)c1cnn(C)c1C | 2,293,680,036 | WHZYCCKUTFJUDG-OAHLLOKOSA-N | 274.368 | 1.751 | 0 | 10 | CDAE | null | CCc1cnccc1[C@@H](OCCN)c1cnn(C)c1C | true | CCCCC(C1CCCCC1CC)C1CCC(C)C1C | c1cc(Cc2cn[nH]c2)ccn1 | 274.368 | 78.4094 | 1.75062 | 5 | 1 |
CC(C)[C@@H]1CNC(C)(C)CN1C[C@@H]1C[C@@H]2COC[C@@H]2O1 | 724,626,508 | HMQXQBTUZFFWJO-QPSCCSFWSA-N | 282.428 | 1.499 | 0 | 10 | CDAE | null | CC(C)[C@@H]1CNC(C)(C)CN1C[C@@H]1C[C@@H]2COC[C@@H]2O1 | true | CC(C)C1CCC(C)(C)CC1CC1CC2CCCC2C1 | C1CN(CC2CC3COCC3O2)CCN1 | 282.428 | 79.8677 | 1.4987 | 4 | 1 |
CO[C@@H]1[C@@H]2CCN([C@@H](CN)c3cncn3C)[C@H]2C1(C)C | 2,178,342,884 | SFRPFLNCOUMTSA-ZMJPVWNMSA-N | 278.4 | 1.165 | 0 | 10 | CDAE | null | CO[C@@H]1[C@@H]2CCN([C@@H](CN)c3cncn3C)[C@H]2C1(C)C | true | CCC(C1CCCC1C)C1CCC2C(CC)C(C)(C)C12 | c1ncc(CN2CCC3CCC32)[nH]1 | 278.4 | 78.1824 | 1.1652 | 5 | 1 |
CC[C@@H](NC(=O)[C@@]1(CCOC)CCCN1)C(F)F | 2,082,239,138 | FMILPAPVUCRNGM-SKDRFNHKSA-N | 264.316 | 1.305 | 0 | 10 | CDAE | null | CC[C@@H](NC(=O)[C@@]1(CCOC)CCCN1)C(F)F | true | CCCCC1(C(C)CC(CC)C(C)C)CCCC1 | C1CCNC1 | 264.316 | 64.6864 | 1.305 | 3 | 2 |
CC(C)N1CC[C@@](CN)(N(C)C[C@H](F)C2CCC2)C1 | 2,228,175,875 | HSYZQUBHUALJEI-GJZGRUSLSA-N | 271.424 | 1.868 | 0 | 10 | CDAE | null | CC(C)N1CC[C@@](CN)(N(C)C[C@H](F)C2CCC2)C1 | true | CCC1(C(C)CC(C)C2CCC2)CCC(C(C)C)C1 | C1CC(CCNC2CCNC2)C1 | 271.424 | 77.9784 | 1.868 | 3 | 1 |
C[C@@H]1OCCO[C@@H]1CN(C)C(=O)C[C@@H](N)C(C)(C)C | 2,087,385,305 | OUPDDRYTPZGTJV-QJPTWQEYSA-N | 272.389 | 1.012 | 0 | 10 | CDAE | null | C[C@@H]1OCCO[C@@H]1CN(C)C(=O)C[C@@H](N)C(C)(C)C | true | CC(CC1CCCCC1C)C(C)CC(C)C(C)(C)C | C1COCCO1 | 272.389 | 74.8384 | 1.0122 | 4 | 1 |
Cc1cc(CNC[C@@H](C)NC(=O)[C@H]2COCCO2)cs1 | 1,445,346,444 | ZAGUAXAAZQFGOJ-ZWNOBZJWSA-N | 298.408 | 1.066 | 0 | 10 | CDAE | null | Cc1cc(CNC[C@@H](C)NC(=O)[C@H]2COCCO2)cs1 | true | CC1CCC(CCCC(C)CC(C)C2CCCCC2)C1 | O=C(NCCNCc1ccsc1)C1COCCO1 | 298.408 | 78.9264 | 1.06622 | 5 | 2 |
Cn1ncc(Cl)c1[C@H](NN)c1cc(C(C)(F)F)on1 | 1,878,097,029 | VBEVUGWTHOIWRL-MRVPVSSYSA-N | 291.689 | 1.726 | 0 | 10 | CDAE | null | Cn1ncc(Cl)c1[C@H](NN)c1cc(C(C)(F)F)on1 | true | CCC(C1CCC(C(C)(C)C)C1)C1C(C)CCC1C | c1cc(Cc2ccon2)[nH]n1 | 291.689 | 63.4551 | 1.7259 | 6 | 2 |
CCO[C@@H]1CC[C@H](C(=O)N[C@H](C(=O)O)C(C)(C)OC)C1 | 2,174,894,640 | BTADSJKFVUHPPI-HBNTYKKESA-N | 287.356 | 1.186 | 0 | 10 | CDAE | null | CCO[C@@H]1CC[C@H](C(=O)N[C@H](C(=O)O)C(C)(C)OC)C1 | true | CCCC1CCC(C(C)CC(C(C)C)C(C)(C)CC)C1 | C1CCCC1 | 287.356 | 73.4095 | 1.186 | 4 | 2 |
COC[C@@H](NC(=O)NCC1(CC(=O)O)CCC1)C(C)C | 165,138,217 | SGGOKMIGZISPDK-LLVKDONJSA-N | 286.372 | 1.602 | 0 | 10 | CDAE | null | COC[C@@H](NC(=O)NCC1(CC(=O)O)CCC1)C(C)C | true | CCCC(CC(C)CCC1(CC(C)C)CCC1)C(C)C | C1CCC1 | 286.372 | 75.5732 | 1.6016 | 3 | 3 |
CCNC[C@@]1(C)CN([C@@H]2CCCN(C3CCC3)C2)C1=O | 2,173,103,226 | QAOWOHANEXXQFP-ZBFHGGJFSA-N | 279.428 | 1.461 | 0 | 10 | CDAE | null | CCNC[C@@]1(C)CN([C@@H]2CCCN(C3CCC3)C2)C1=O | true | CCCCC1(C)CC(C2CCCC(C3CCC3)C2)C1C | O=C1CCN1C1CCCN(C2CCC2)C1 | 279.428 | 80.5977 | 1.4613 | 3 | 1 |
CCN[C@@H]1COC[C@H]1C(=O)O[C@H]1CCCCC1(F)F | 1,888,295,490 | KFZQEQSMVQQRHH-MXWKQRLJSA-N | 277.311 | 1.732 | 0 | 10 | CDAE | null | CCN[C@@H]1COC[C@H]1C(=O)O[C@H]1CCCCC1(F)F | true | CCCC1CCCC1C(C)CC1CCCCC1(C)C | O=C(OC1CCCCC1)C1CCOC1 | 277.311 | 65.0687 | 1.732 | 4 | 1 |
COc1ccc(C(=O)N[C@H]2CNCC23CC3)s1 | 1,946,716,610 | BGFZCALXYXPOGA-VIFPVBQESA-N | 252.339 | 1.239 | 0 | 10 | CDAE | null | COc1ccc(C(=O)N[C@H]2CNCC23CC3)s1 | true | CCC1CCC(C(C)CC2CCCC23CC3)C1 | O=C(NC1CNCC12CC2)c1cccs1 | 252.339 | 66.6619 | 1.2385 | 4 | 2 |
NCC[C@H](N1[C@H]2CC[C@H]1[C@H]1CC[C@H]2O1)C(F)(F)F | 2,077,994,268 | BXLRPVDJPQVGHM-DAWVFNFOSA-N | 264.291 | 1.66 | 0 | 10 | CDAE | null | NCC[C@H](N1[C@H]2CC[C@H]1[C@H]1CC[C@H]2O1)C(F)(F)F | true | CCCC(C1C2CCC1C1CCC2C1)C(C)(C)C | C1CC2NC1C1CCC2O1 | 264.291 | 60.0584 | 1.6603 | 3 | 1 |
CO[C@H]1CCN(Cc2cncc(C(=O)O)c2)C[C@@H]1OC | 2,199,545,356 | HJGRDMLBBKQICZ-STQMWFEESA-N | 280.324 | 1.016 | 0 | 10 | CDAE | null | CO[C@H]1CCN(Cc2cncc(C(=O)O)c2)C[C@@H]1OC | true | CCC1CCC(CC2CCCC(C(C)C)C2)CC1CC | c1cncc(CN2CCCCC2)c1 | 280.324 | 72.6843 | 1.0155 | 5 | 1 |
CC(C)n1cnnc1[C@]1(O)C[C@@H](CN)C12CCC2 | 2,220,709,371 | NGYHZLOOTNPYRD-GXFFZTMASA-N | 250.346 | 1.196 | 0 | 10 | CDAE | null | CC(C)n1cnnc1[C@]1(O)C[C@@H](CN)C12CCC2 | true | CCC1CC(C)(C2CCCC2C(C)C)C12CCC2 | c1nnc(C2CCC23CCC3)[nH]1 | 250.346 | 67.7492 | 1.1955 | 5 | 2 |
O[C@H]1COC[C@H]1CNc1ccc(Br)s1 | 2,209,625,148 | IJURJZOQOGOEND-RQJHMYQMSA-N | 278.171 | 1.93 | 0 | 10 | CDAE | null | O[C@H]1COC[C@H]1CNc1ccc(Br)s1 | true | CC1CCC(CCC2CCCC2C)C1 | c1csc(NCC2CCOC2)c1 | 278.171 | 60.8245 | 1.9298 | 4 | 2 |
Cc1ccc([C@H](O)CC2CS(=O)(=O)C2)c(F)c1F | 2,223,460,632 | RYSICAZMMYXDDH-SNVBAGLBSA-N | 276.304 | 1.741 | 0 | 10 | CDAE | null | Cc1ccc([C@H](O)CC2CS(=O)(=O)C2)c(F)c1F | true | CC1CCC(C(C)CC2CC(C)(C)C2)C(C)C1C | O=S1(=O)CC(CCc2ccccc2)C1 | 276.304 | 62.8156 | 1.74132 | 3 | 1 |
O=C(Nc1ccc2c(c1)CCNC2)c1csnn1 | 2,036,090,447 | XHJQYFOGWQTDEI-UHFFFAOYSA-N | 260.322 | 1.436 | 0 | 10 | CDAE | null | O=C(Nc1ccc2c(c1)CCNC2)c1csnn1 | true | CC(CC1CCC2CCCCC2C1)C1CCCC1 | O=C(Nc1ccc2c(c1)CCNC2)c1csnn1 | 260.322 | 69.7149 | 1.4361 | 5 | 2 |
CN[C@@](COC[C@@H]1C[C@H]1C)(C(N)=O)C1CC2(CC2)C1 | 2,344,940,345 | MIVXJPXIYVPPDH-JRPNMDOOSA-N | 266.385 | 1.293 | 0 | 10 | CDAE | null | CN[C@@](COC[C@@H]1C[C@H]1C)(C(N)=O)C1CC2(CC2)C1 | true | CCC(CCCC1CC1C)(C(C)C)C1CC2(CC2)C1 | C(CC1CC2(CC2)C1)OCC1CC1 | 266.385 | 73.4661 | 1.2927 | 3 | 2 |
C[C@H](CNC(=O)[C@]12CNC[C@]1(C)C2)Oc1ccccc1 | 2,165,501,069 | XHANLWBEPWRDOG-KCXAZCMYSA-N | 274.364 | 1.57 | 0 | 10 | CDAE | null | C[C@H](CNC(=O)[C@]12CNC[C@]1(C)C2)Oc1ccccc1 | true | CC(CCC(C)C12CCCC1(C)C2)CC1CCCCC1 | O=C(NCCOc1ccccc1)C12CNCC1C2 | 274.364 | 77.5684 | 1.5697 | 3 | 2 |
NC[C@H](C(=O)NCCCn1cc(Cl)cn1)C1CCC1 | 698,447,970 | RLXGZPZFUASSMF-LBPRGKRZSA-N | 284.791 | 1.418 | 0 | 10 | CDAE | null | NC[C@H](C(=O)NCCCn1cc(Cl)cn1)C1CCC1 | true | CCC(C(C)CCCCC1CCC(C)C1)C1CCC1 | O=C(CC1CCC1)NCCCn1cccn1 | 284.791 | 74.7491 | 1.4178 | 4 | 2 |
COC(=O)/C=C/c1ccc(C(=O)OC[C@@H]2COC(=O)O2)o1 | 850,255,119 | MSSARDPBUIZKGE-HYYFJVDXSA-N | 296.231 | 1.158 | 0 | 10 | CDAE | null | COC(=O)/C=C/c1ccc(C(=O)OC[C@@H]2COC(=O)O2)o1 | true | CCC(C)CCC1CCC(C(C)CCC2CCC(C)C2)C1 | O=C1OCC(COC(=O)c2ccco2)O1 | 296.231 | 66.2615 | 1.158 | 8 | 0 |
C[C@@H](C1CCCC1)N(C)C[C@@H]1CCCN1C1CNC1 | 2,271,784,983 | VGFINLCEWVLWFF-ZFWWWQNUSA-N | 265.445 | 1.933 | 0 | 10 | CDAE | null | C[C@@H](C1CCCC1)N(C)C[C@@H]1CCCN1C1CNC1 | true | CC(CC1CCCC1C1CCC1)C(C)C1CCCC1 | C1CCC(CNCC2CCCN2C2CNC2)C1 | 265.445 | 80.4357 | 1.9331 | 3 | 1 |
Cc1ccnc(C)c1C(=O)N1C[C@H](CO)OC(C)(C)C1 | 2,186,438,076 | ZJBWOLUYFLYMRC-GFCCVEGCSA-N | 278.352 | 1.31 | 0 | 10 | CDAE | null | Cc1ccnc(C)c1C(=O)N1C[C@H](CO)OC(C)(C)C1 | true | CCC1CC(C(C)C2C(C)CCCC2C)CC(C)(C)C1 | O=C(c1cccnc1)N1CCOCC1 | 278.352 | 75.6523 | 1.31034 | 4 | 1 |
CCN[C@@H](C)[C@H]1CCN(C(=O)[C@@H]2C[C@H]2C(F)F)C1 | 2,308,735,761 | VJMIQWFIAJPVDV-UKKRHICBSA-N | 260.328 | 1.734 | 0 | 10 | CDAE | null | CCN[C@@H](C)[C@H]1CCN(C(=O)[C@@H]2C[C@H]2C(F)F)C1 | true | CCCC(C)C1CCC(C(C)C2CC2C(C)C)C1 | O=C(C1CC1)N1CCCC1 | 260.328 | 65.4267 | 1.7341 | 2 | 1 |
C1C[C@@]2(CCN(C[C@@H]3C[C@@H]4CNC[C@@H]4C3)C2)CO1 | 2,040,951,991 | QUQPWDYLLWRDAC-APIJFGDWSA-N | 250.386 | 1.344 | 0 | 10 | CDAE | null | C1C[C@@]2(CCN(C[C@H]3C[C@H]4CNC[C@H]4C3)C2)CO1 | false | C1CC2CC(CC3CCC4(CCCC4)C3)CC2C1 | C1CC2(CCN(CC3CC4CNCC4C3)C2)CO1 | 250.386 | 71.4997 | 1.3444 | 3 | 1 |
CCOC(CCOCC[C@@H]1CNC[C@H](C)O1)OCC | 2,122,789,813 | IYVZNPBHTICRJD-QWHCGFSZSA-N | 275.389 | 1.559 | 0 | 10 | CDAE | null | CCOC(CCOCC[C@@H]1CNC[C@H](C)O1)OCC | true | CCCC(CCC)CCCCCC1CCCC(C)C1 | C1COCCN1 | 275.389 | 74.2977 | 1.5592 | 5 | 1 |
CCC(CC)NC(=O)[C@H](C)N[C@H]1CCOC[C@@H]1OC | 311,863,376 | KPOXILKILPJKKZ-DRZSPHRISA-N | 272.389 | 1.073 | 0 | 10 | CDAE | null | CCC(CC)NC(=O)[C@H](C)N[C@H]1CCOC[C@@H]1OC | true | CCC(CC)CC(C)C(C)CC1CCCCC1CC | C1CCOCC1 | 272.389 | 75.1314 | 1.0732 | 4 | 2 |
CO[C@@H]1CCN(C(=O)C[C@]23CC[C@H]2CNC3)[C@@H](C)C1 | 2,142,566,005 | FTWSIZJKEKFUMX-XPCVCDNBSA-N | 266.385 | 1.402 | 0 | 10 | CDAE | null | CO[C@@H]1CCN(C(=O)C[C@]23CC[C@H]2CNC3)[C@@H](C)C1 | true | CCC1CCC(C(C)CC23CCCC2CC3)C(C)C1 | O=C(CC12CCC1CNC2)N1CCCCC1 | 266.385 | 73.8497 | 1.402 | 3 | 1 |
CCN(CCNC1CCC2(CC1)C[C@H]2N)C1CC1 | 2,030,094,093 | LSRZERSVRAAYFS-HNFVBEJKSA-N | 251.418 | 1.72 | 0 | 10 | CDAE | null | CCN(CCNC1CCC2(CC1)C[C@H]2N)C1CC1 | true | CCC(CCCC1CCC2(CC1)CC2C)C1CC1 | C(CNC1CCC2(CC1)CC2)NC1CC1 | 251.418 | 75.5531 | 1.7203 | 3 | 2 |
C[C@@H](NC(=O)N1CC2(C[C@H]2C(=O)O)C1)c1ccncc1 | 1,914,771,076 | JIBWOCXWDCVMMN-KOLCDFICSA-N | 275.308 | 1.259 | 0 | 10 | CDAE | null | C[C@@H](NC(=O)N1CC2(C[C@H]2C(=O)O)C1)c1ccncc1 | true | CC(C)C1CC12CC(C(C)CC(C)C1CCCCC1)C2 | O=C(NCc1ccncc1)N1CC2(CC2)C1 | 275.308 | 70.9325 | 1.2587 | 3 | 2 |
CC(C)(C)OC(=O)N1C[C@H]2C[C@@]2(NC[C@@H]2CCCNC2)C1 | 2,210,032,316 | XKCNZRAGICFEAU-XJKCOSOUSA-N | 295.427 | 1.585 | 0 | 10 | CDAE | null | CC(C)(C)OC(=O)N1C[C@H]2C[C@@]2(NC[C@@H]2CCCNC2)C1 | true | CC(CC(C)(C)C)C1CC2CC2(CCC2CCCCC2)C1 | C1CNCC(CNC23CNCC2C3)C1 | 295.427 | 82.2414 | 1.585 | 4 | 2 |
Cc1cc(NC(=O)N2CC[C@@]3(O)C[C@H]3C2)n(C(C)(C)C)n1 | 656,551,189 | IEJAQGMCXLRELS-XHDPSFHLSA-N | 292.383 | 1.935 | 0 | 10 | CDAE | null | Cc1cc(NC(=O)N2CC[C@@]3(O)C[C@H]3C2)n(C(C)(C)C)n1 | true | CC1CC(CC(C)C2CCC3(C)CC3C2)C(C(C)(C)C)C1 | O=C(Nc1ccn[nH]1)N1CCC2CC2C1 | 292.383 | 80.2255 | 1.93512 | 4 | 2 |
CCNC[C@@]1(CN2C[C@@H]3C[C@H](C2)O3)CC[C@@H](C)C1 | 2,077,886,812 | LMIGRELFTOQOPL-APIJFGDWSA-N | 252.402 | 1.875 | 0 | 10 | CDAE | null | CCNC[C@@]1(CN2C[C@H]3C[C@@H](C2)O3)CC[C@@H](C)C1 | false | CCCCC1(CC2CC3CC(C3)C2)CCC(C)C1 | C1CCC(CN2CC3CC(C2)O3)C1 | 252.402 | 73.7097 | 1.8754 | 3 | 1 |
CC(C)CC(=O)N[C@H](C(=O)NC[C@H](CO)C1CC1)C(C)C | 358,322,046 | QNRUSCSQPCSZLO-HIFRSBDPSA-N | 298.427 | 1.308 | 0 | 10 | CDAE | null | CC(C)CC(=O)N[C@H](C(=O)NC[C@H](CO)C1CC1)C(C)C | true | CCC(CCC(C)C(CC(C)CC(C)C)C(C)C)C1CC1 | C1CC1 | 298.427 | 82.5332 | 1.308 | 3 | 3 |
CO[C@H](C1CC1)C(F)(F)CNCc1ccc(N)cn1 | 2,099,267,039 | UYEQLWNDQYOXQA-GFCCVEGCSA-N | 271.311 | 1.814 | 0 | 10 | CDAE | null | CO[C@H](C1CC1)C(F)(F)CNCc1ccc(N)cn1 | true | CCC(C1CC1)C(C)(C)CCCC1CCC(C)CC1 | c1ccc(CNCCCC2CC2)nc1 | 271.311 | 68.8241 | 1.8137 | 4 | 2 |
CCC[C@H](NC(=O)NCC1(CO)COC1)C(C)(C)C | 458,966,132 | NICJRARPMRTBMQ-NSHDSACASA-N | 272.389 | 1.509 | 0 | 10 | CDAE | null | CCC[C@H](NC(=O)NCC1(CO)COC1)C(C)(C)C | true | CCCC(CC(C)CCC1(CC)CCC1)C(C)(C)C | C1COC1 | 272.389 | 75.0232 | 1.5093 | 3 | 3 |
CC(C)(C)[C@@H]1NCC[C@@H]1N1CC2(CC2)C[C@H]1CO | 2,067,827,277 | MHNWLXSVRIWBNE-RWMBFGLXSA-N | 252.402 | 1.61 | 0 | 10 | CDAE | null | CC(C)(C)[C@@H]1NCC[C@@H]1N1CC2(CC2)C[C@H]1CO | true | CCC1CC2(CC2)CC1C1CCCC1C(C)(C)C | C1CC(N2CCC3(CC3)C2)CN1 | 252.402 | 73.5145 | 1.6098 | 3 | 2 |
CC[C@@](O)(c1cccs1)[C@@H](N)c1nncs1 | 1,920,268,824 | HWTJOHGZNWYYHL-WCBMZHEXSA-N | 255.368 | 1.897 | 0 | 10 | CDAE | null | CC[C@@](O)(c1cccs1)[C@@H](N)c1nncs1 | true | CCC(C)(C1CCCC1)C(C)C1CCCC1 | c1csc(CCc2nncs2)c1 | 255.368 | 65.3442 | 1.8972 | 6 | 2 |
CCO[C@H](CNC1CC(N(C)C(=O)COC)C1)C1CC1 | 1,442,228,035 | FUNYTNAKVVBLPD-JXQTWKCFSA-N | 284.4 | 1.027 | 0 | 10 | CDAE | null | CCO[C@H](CNC1CC(N(C)C(=O)COC)C1)C1CC1 | true | CCCC(C)C(C)C1CC(CCC(CCC)C2CC2)C1 | C1CC(NCCC2CC2)C1 | 284.4 | 77.5967 | 1.0269 | 4 | 1 |
CN(C[C@@H]1CCS(=O)(=O)N1)C[C@@H]1C[C@@H]2CC[C@H]1C2 | 2,312,922,629 | BECILXDXGGWPOZ-VOAKCMCISA-N | 272.414 | 1.046 | 0 | 10 | CDAE | null | CN(C[C@@H]1CCS(=O)(=O)N1)C[C@@H]1C[C@@H]2CC[C@H]1C2 | true | CC(CC1CCC(C)(C)C1)CC1CC2CCC1C2 | O=S1(=O)CCC(CNCC2CC3CCC2C3)N1 | 272.414 | 71.7625 | 1.0461 | 3 | 1 |
CCCC(=O)N1C[C@@H](C)[C@@H](NCC(=O)N(C)C(C)C)C1 | 1,393,731,140 | ZQEHFLKEQXFVOO-OLZOCXBDSA-N | 283.416 | 1.09 | 0 | 10 | CDAE | null | CCCC(=O)N1C[C@@H](C)[C@@H](NCC(=O)N(C)C(C)C)C1 | true | CCCC(C)C1CC(C)C(CCC(C)C(C)C(C)C)C1 | C1CCNC1 | 283.416 | 80.3487 | 1.0898 | 3 | 1 |
O=C(NC1(C2CNC2)CC1)[C@H]1Cc2cc(Cl)ccc2O1 | 2,151,377,480 | DLKCZKLSCLWGEJ-CYBMUJFWSA-N | 292.766 | 1.512 | 0 | 10 | CDAE | null | O=C(NC1(C2CNC2)CC1)[C@H]1Cc2cc(Cl)ccc2O1 | true | CC1CCC2CC(C(C)CC3(C4CCC4)CC3)CC2C1 | O=C(NC1(C2CNC2)CC1)C1Cc2ccccc2O1 | 292.766 | 76.0394 | 1.5117 | 3 | 2 |
CCO[C@H](CNC(=O)c1cccc2c1CNC2)C1CC1 | 2,188,375,193 | RDPPSUYNJYMLNT-OAHLLOKOSA-N | 274.364 | 1.835 | 0 | 10 | CDAE | null | CCO[C@H](CNC(=O)c1cccc2c1CNC2)C1CC1 | true | CCCC(CCC(C)C1CCCC2CCCC21)C1CC1 | O=C(NCCC1CC1)c1cccc2c1CNC2 | 274.364 | 77.4569 | 1.8347 | 3 | 2 |
COc1ncnc(N[C@@H]2C[C@H]3[C@@H](C2)[C@@H]3C(=O)O)c1C | 2,112,927,293 | YXNRIZZEVKBOCN-CHIWXEEVSA-N | 263.297 | 1.315 | 0 | 10 | CDAE | null | COc1ncnc(N[C@H]2C[C@@H]3[C@H](C2)[C@H]3C(=O)O)c1C | false | CCC1CCCC(CC2CC3C(C2)C3C(C)C)C1C | c1cc(NC2CC3CC3C2)ncn1 | 263.297 | 68.0715 | 1.31472 | 5 | 2 |
NC[C@H](c1cnc[nH]1)N1CCS[C@@H](C(F)(F)F)C1 | 2,031,932,754 | JUELVIKPGMFFNO-RKDXNWHRSA-N | 280.319 | 1.389 | 0 | 10 | CDAE | null | NC[C@H](c1cnc[nH]1)N1CCS[C@@H](C(F)(F)F)C1 | true | CCC(C1CCCC1)C1CCCC(C(C)(C)C)C1 | c1ncc(CN2CCSCC2)[nH]1 | 280.319 | 64.2571 | 1.3892 | 4 | 2 |
N[C@@H]1CC[C@H]1S(=O)(=O)Nc1c(F)cc(Cl)cc1F | 2,316,340,070 | NGXOWMOPLAUGNJ-RKDXNWHRSA-N | 296.726 | 1.85 | 0 | 10 | CDAE | null | N[C@@H]1CC[C@H]1S(=O)(=O)Nc1c(F)cc(Cl)cc1F | true | CC1CC(C)C(CC(C)(C)C2CCC2C)C(C)C1 | O=S(=O)(Nc1ccccc1)C1CCC1 | 296.726 | 64.9079 | 1.8496 | 3 | 2 |
CCCOCC[S@](=O)C[C@@H](NCC)[C@H]1CCOC1 | 2,222,236,283 | CZHBIRSUHJJZBO-JCGVRSQUSA-N | 277.43 | 1.176 | 0 | 10 | CDAE | null | CCCOCC[S@](=O)C[C@@H](NCC)[C@H]1CCOC1 | true | CCCCCCC(C)CC(CCC)C1CCCC1 | C1CCOC1 | 277.43 | 75.3771 | 1.1763 | 4 | 1 |
CC[C@H](C)[C@@H](NC(=O)N[C@H](CC)CN(C)C)C(=O)O | 2,090,333,522 | JTQIPFIJHVAKMR-HBNTYKKESA-N | 273.377 | 1.125 | 0 | 10 | CDAE | null | CC[C@H](CN(C)C)NC(=O)N[C@@H](C(=O)O)[C@@H](C)CC | false | CCC(CC(C)C)CC(C)CC(C(C)C)C(C)CC | 273.377 | 75.1792 | 1.1251 | 3 | 3 | |
COCCNCc1cccc(CN2CCC23CCC3)n1 | 2,202,708,164 | HKNMUEKXOGKNEB-UHFFFAOYSA-N | 275.396 | 1.946 | 0 | 10 | CDAE | null | COCCNCc1cccc(CN2CCC23CCC3)n1 | true | CCCCCCC1CCCC(CC2CCC23CCC3)C1 | c1ccc(CN2CCC23CCC3)nc1 | 275.396 | 79.4287 | 1.946 | 4 | 1 |
COC[C@]1(CNCc2nc3c(s2)CCC3)CCNC1 | 719,552,712 | KUYZWTOWXYCBHW-CQSZACIVSA-N | 281.425 | 1.348 | 0 | 10 | CDAE | null | COC[C@]1(CNCc2nc3c(s2)CCC3)CCNC1 | true | CCCC1(CCCC2CC3CCCC3C2)CCCC1 | C1Cc2nc(CNCC3CCNC3)sc2C1 | 281.425 | 77.6414 | 1.3475 | 5 | 2 |
C[C@H](N[C@H]1C[C@H]2CC[C@@H](N2)[C@@H]1F)c1nccn1C | 2,070,473,771 | MXHLCCIJECFIRV-KNZXXDILSA-N | 252.337 | 1.302 | 0 | 10 | CDAE | null | C[C@H](N[C@H]1C[C@H]2CC[C@@H](N2)[C@@H]1F)c1nccn1C | true | CC1CCCC1C(C)CC1CC2CCC(C2)C1C | c1c[nH]c(CNC2CC3CCC(C2)N3)n1 | 252.337 | 68.0054 | 1.3017 | 4 | 2 |
CN[C@]1(C(=O)OC)CC[C@H](O[C@H]2C[C@@H]3C[C@@H]3C2)[C@H]1C | 2,230,325,574 | RNALLDZVHGMZNZ-GPVWGEJLSA-N | 267.369 | 1.731 | 0 | 10 | CDAE | null | CN[C@]1(C(=O)OC)CC[C@H](O[C@H]2C[C@@H]3C[C@@H]3C2)[C@H]1C | true | CCC(C)C1(CC)CCC(CC2CC3CC3C2)C1C | C1CCC(OC2CC3CC3C2)C1 | 267.369 | 71.6967 | 1.7312 | 4 | 1 |
CO[C@H]1CC[C@@H](NC(=O)N[C@@H]2CC(C)(C)CC[C@H]2O)C1 | 1,469,799,998 | JPMBHWOTRPSEHK-YVECIDJPSA-N | 284.4 | 1.793 | 0 | 10 | CDAE | null | CO[C@H]1CC[C@@H](NC(=O)N[C@@H]2CC(C)(C)CC[C@H]2O)C1 | true | CCC1CCC(CC(C)CC2CC(C)(C)CCC2C)C1 | O=C(NC1CCCCC1)NC1CCCC1 | 284.4 | 77.5302 | 1.7927 | 3 | 3 |
O=C(N[C@@H]1CCC[C@@H]1CCO)[C@@H]1C[C@H]2CCCC[C@H]2N1 | 2,146,783,617 | NDSVITWPHITPAT-RYPNDVFKSA-N | 280.412 | 1.574 | 0 | 10 | CDAE | null | O=C(N[C@@H]1CCC[C@@H]1CCO)[C@@H]1C[C@H]2CCCC[C@H]2N1 | true | CCCC1CCCC1CC(C)C1CC2CCCCC2C1 | O=C(NC1CCCC1)C1CC2CCCCC2N1 | 280.412 | 78.2612 | 1.5744 | 3 | 3 |
CC[C@@H](NC(=O)c1cc(CN)nn1C)C1CCC1 | 1,967,302,715 | ZZTZTWHVBAXUBM-LLVKDONJSA-N | 250.346 | 1.187 | 0 | 10 | CDAE | null | CC[C@@H](NC(=O)c1cc(CN)nn1C)C1CCC1 | true | CCC1CC(C)C(C(C)CC(CC)C2CCC2)C1 | O=C(NCC1CCC1)c1ccn[nH]1 | 250.346 | 69.9856 | 1.1873 | 4 | 2 |
CN(C[C@H]1C[C@H]1C(F)F)c1nnccc1C(=N)N | 2,041,776,624 | ULEBCQQVYWVUHN-HTRCEHHLSA-N | 255.272 | 1.098 | 0 | 10 | CDAE | null | CN(C[C@H]1C[C@H]1C(F)F)c1nnccc1C(=N)N | true | CC(C)C1CC1CC(C)C1CCCCC1C(C)C | c1cnnc(NCC2CC2)c1 | 255.272 | 63.9191 | 1.09807 | 4 | 2 |
Cc1ccc(C)c([C@H](NN)[C@H]2CN(C)CCN2C)c1 | 127,885,309 | XBNZPNXGRRSSHL-CABCVRRESA-N | 262.401 | 1.054 | 0 | 10 | CDAE | null | Cc1ccc(C)c([C@H](NN)[C@H]2CN(C)CCN2C)c1 | true | CCC(C1CC(C)CCC1C)C1CC(C)CCC1C | c1ccc(CC2CNCCN2)cc1 | 262.401 | 79.8951 | 1.05364 | 4 | 2 |
CC(C)C1CC(N[C@@H]2CCOC[C@@H]2C)(C(=O)O)C1 | 2,322,266,339 | OEDZLCWKGZSWJB-WDBLDGLGSA-N | 255.358 | 1.89 | 0 | 10 | CDAE | null | CC(C)C1CC(N[C@@H]2CCOC[C@@H]2C)(C(=O)O)C1 | true | CC(C)C1CC(CC2CCCCC2C)(C(C)C)C1 | C1CC(NC2CCOCC2)C1 | 255.358 | 69.4525 | 1.8904 | 3 | 2 |
C=C=CCCNC(=O)N[C@H](C(=O)O)c1ccccc1 | 2,123,428,746 | NMGLYUQKVBAQHH-LBPRGKRZSA-N | 260.293 | 1.843 | 0 | 10 | CDAE | null | C=C=CCCNC(=O)N[C@H](C(=O)O)c1ccccc1 | true | CCCCCCC(C)CC(C(C)C)C1CCCCC1 | c1ccccc1 | 260.293 | 71.6802 | 1.8427 | 2 | 3 |
Cc1cc(C(=O)N2C[C@@H](CN)CC2(C)C)c(C)nn1 | 2,127,827,984 | LCEUTQZMYZRAAV-LLVKDONJSA-N | 262.357 | 1.293 | 0 | 10 | CDAE | null | Cc1cc(C(=O)N2C[C@@H](CN)CC2(C)C)c(C)nn1 | true | CCC1CC(C(C)C2CC(C)CCC2C)C(C)(C)C1 | O=C(c1ccnnc1)N1CCCC1 | 262.357 | 73.7829 | 1.29284 | 4 | 1 |
Cn1nccc1[C@@H]1CCCCN1S(=O)(=O)c1cnc[nH]1 | 369,594,038 | IFNGGUZIRYWCJR-NSHDSACASA-N | 295.368 | 1.059 | 0 | 10 | CDAE | null | Cn1nccc1[C@@H]1CCCCN1S(=O)(=O)c1cnc[nH]1 | true | CC1CCCC1C1CCCCC1C(C)(C)C1CCCC1 | O=S(=O)(c1cnc[nH]1)N1CCCCC1c1ccn[nH]1 | 295.368 | 72.2795 | 1.0591 | 5 | 1 |
CC[C@H](C)[C@@H](CO)NC(=O)[C@@H](O)Cc1ccccc1 | 1,970,432,283 | XZSIYEGJZOAOQB-YUTCNCBUSA-N | 265.353 | 1.113 | 0 | 10 | CDAE | null | CC[C@H](C)[C@@H](CO)NC(=O)[C@@H](O)Cc1ccccc1 | true | CCC(C)C(CC)CC(C)C(C)CC1CCCCC1 | c1ccccc1 | 265.353 | 74.6243 | 1.1132 | 3 | 3 |
O=C(N[C@@]12CCCN[C@@H]1CCC2)c1ccc(O)nc1 | 1,967,387,725 | FSXLFCMKSOAYBN-RISCZKNCSA-N | 261.325 | 1.192 | 0 | 10 | CDAE | null | O=C(N[C@@]12CCCN[C@@H]1CCC2)c1ccc(O)nc1 | true | CC1CCC(C(C)CC23CCCCC2CCC3)CC1 | O=C(NC12CCCNC1CCC2)c1cccnc1 | 261.325 | 70.9747 | 1.1917 | 4 | 3 |
COc1ccc(C(=O)N2C[C@H](CN)[C@@H](C)C2)cc1C | 1,967,062,405 | YYUUCDJNKLUFMQ-AAEUAGOBSA-N | 262.353 | 1.67 | 0 | 10 | CDAE | null | COc1ccc(C(=O)N2C[C@H](CN)[C@@H](C)C2)cc1C | true | CCC1CCC(C(C)C2CC(C)C(CC)C2)CC1C | O=C(c1ccccc1)N1CCCC1 | 262.353 | 75.3429 | 1.67042 | 3 | 1 |
CN=c1cc(C)cc(N(C)Cc2cccnc2O)[nH]1 | 2,272,808,174 | BWMHPDKDKLBXQY-UHFFFAOYSA-N | 258.325 | 1.591 | 0 | 10 | CDAE | null | CN=c1cc(C)cc(N(C)Cc2cccnc2O)[nH]1 | true | CCC1CC(C)CC(C(C)CC2CCCCC2C)C1 | N=c1cccc(NCc2cccnc2)[nH]1 | 258.325 | 75.0255 | 1.59062 | 4 | 2 |
CO[C@@H]1CC[C@H](C)N([C@@]2(CN)CO[C@H](C(F)(F)F)C2)C1 | 2,185,574,483 | KOYYMLUPYHKPCP-USZNOCQGSA-N | 296.333 | 1.534 | 0 | 10 | CDAE | null | CO[C@@H]1CC[C@H](C)N([C@@]2(CN)CO[C@H](C(F)(F)F)C2)C1 | true | CCC1CCC(C)C(C2(CC)CCC(C(C)(C)C)C2)C1 | C1CCN(C2CCOC2)CC1 | 296.333 | 68.3964 | 1.5344 | 4 | 1 |
Cc1cc(CN[C@]2(C(=O)O)CCOC(C)(C)C2)on1 | 2,347,156,777 | QTZLSDOSBUDFCN-CYBMUJFWSA-N | 268.313 | 1.485 | 0 | 10 | CDAE | null | Cc1cc(CN[C@]2(C(=O)O)CCOC(C)(C)C2)on1 | true | CC1CCC(CCC2(C(C)C)CCCC(C)(C)C2)C1 | c1cc(CNC2CCOCC2)on1 | 268.313 | 67.7115 | 1.48502 | 5 | 2 |
NCC[C@@H]1CC[C@@H](NC(=O)[C@H]2[C@@H]3CCCO[C@@H]32)C1 | 2,309,881,120 | CKNNOGJNURDOJJ-PPCPHDFISA-N | 252.358 | 1.045 | 0 | 10 | CDAE | null | NCC[C@@H]1CC[C@@H](NC(=O)[C@H]2[C@@H]3CCCO[C@@H]32)C1 | true | CCCC1CCC(CC(C)C2C3CCCCC32)C1 | O=C(NC1CCCC1)C1C2CCCOC21 | 252.358 | 68.8971 | 1.0451 | 3 | 2 |
FC[C@@H]1CCN1Cc1cnsc1CNC1CC1 | 2,011,859,583 | WGGFMYXKYPNUHG-NSHDSACASA-N | 255.362 | 1.939 | 0 | 10 | CDAE | null | FC[C@@H]1CCN1Cc1cnsc1CNC1CC1 | true | CCC1CCC1CC1CCCC1CCC1CC1 | c1nsc(CNC2CC2)c1CN1CCC1 | 255.362 | 66.7657 | 1.9389 | 4 | 1 |
CCN=c1cc(C(=O)NC[C@H]2C[C@]23CC3(F)F)cn[nH]1 | 2,289,626,108 | WBFKKODSJCQTOU-SKDRFNHKSA-N | 282.294 | 1.105 | 0 | 10 | CDAE | null | CCN=c1cc(C(=O)NC[C@H]2C[C@]23CC3(F)F)cn[nH]1 | true | CCCC1CCCC(C(C)CCC2CC23CC3(C)C)C1 | N=c1cc(C(=O)NCC2CC23CC3)cn[nH]1 | 282.294 | 67.1289 | 1.1054 | 3 | 2 |
CC1(O)CC2(CN(C(=O)CCCCC(=O)O)C2)C1 | 2,063,333,857 | GGAIEMHWSZJJIH-UHFFFAOYSA-N | 255.314 | 1.005 | 0 | 10 | CDAE | null | CC1(O)CC2(CN(C(=O)CCCCC(=O)O)C2)C1 | true | CC(C)CCCCC(C)C1CC2(C1)CC(C)(C)C2 | C1CC2(C1)CNC2 | 255.314 | 64.9746 | 1.0048 | 3 | 2 |
CC[C@@H]1CN(C(=O)[C@@H]2C[C@H]3C[C@H]2C[C@@H]3N)C[C@H](C)O1 | 1,966,865,731 | FUOQLTFVCHKQIH-KKKKKVIPSA-N | 266.385 | 1.386 | 0 | 10 | CDAE | null | CC[C@@H]1CN(C(=O)[C@@H]2C[C@H]3C[C@H]2C[C@@H]3N)C[C@H](C)O1 | true | CCC1CC(C)CC(C(C)C2CC3CC2CC3C)C1 | O=C(C1CC2CCC1C2)N1CCOCC1 | 266.385 | 73.5024 | 1.3857 | 3 | 1 |
CC(C)c1ocnc1C(=O)N[C@@H](CO)C[C@@H](O)C(C)(C)C | 803,569,839 | RUQVFADZCNQWHI-GHMZBOCLSA-N | 298.383 | 1.686 | 0 | 10 | CDAE | null | CC(C)c1ocnc1C(=O)N[C@@H](CO)C[C@@H](O)C(C)(C)C | true | CCC(CC(C)C1CCCC1C(C)C)CC(C)C(C)(C)C | c1cocn1 | 298.383 | 79.0108 | 1.6858 | 5 | 3 |
O=C(C[C@@H]1CNC2(CC2)CO1)c1cnc2scnc2c1 | 2,185,071,711 | POXHSGVRMGLAOQ-SNVBAGLBSA-N | 289.36 | 1.785 | 0 | 10 | CDAE | null | O=C(C[C@@H]1CNC2(CC2)CO1)c1cnc2scnc2c1 | true | CC(CC1CCC2(CC1)CC2)C1CCC2CCCC2C1 | O=C(CC1CNC2(CC2)CO1)c1cnc2scnc2c1 | 289.36 | 76.0702 | 1.7851 | 6 | 1 |
Cc1ncc(S(=O)(=O)N[C@@]2(C)C[C@H]2C(F)(F)F)[nH]1 | 2,040,781,389 | MIVJSBLISHFTFC-SVRRBLITSA-N | 283.275 | 1.337 | 0 | 10 | CDAE | null | Cc1ncc(S(=O)(=O)N[C@@]2(C)C[C@H]2C(F)(F)F)[nH]1 | true | CC1CCC(C(C)(C)CC2(C)CC2C(C)(C)C)C1 | O=S(=O)(NC1CC1)c1cnc[nH]1 | 283.275 | 56.2132 | 1.33732 | 3 | 2 |
CCC(C)(C)CNC(=O)N[C@@H](C)[C@@H]1C[C@H]1C(=O)O | 2,309,785,225 | HBECHPCAJVLFEC-LPEHRKFASA-N | 256.346 | 1.831 | 0 | 10 | CDAE | null | CCC(C)(C)CNC(=O)N[C@@H](C)[C@@H]1C[C@H]1C(=O)O | true | CCC(C)(C)CCC(C)CC(C)C1CC1C(C)C | C1CC1 | 256.346 | 69.3012 | 1.831 | 2 | 3 |
C[C@@H]1CC[C@H](C(=O)N2C[C@@H]3C[C@]3(C(=O)O)C2)S1 | 1,946,339,291 | JZBNPASMUFRSDK-SREGZZRCSA-N | 255.339 | 1.204 | 0 | 10 | CDAE | null | C[C@@H]1CC[C@H](C(=O)N2C[C@@H]3C[C@]3(C(=O)O)C2)S1 | true | CC1CCC(C(C)C2CC3CC3(C(C)C)C2)C1 | O=C(C1CCCS1)N1CC2CC2C1 | 255.339 | 64.8308 | 1.2036 | 3 | 1 |
CCn1ncc(CN2CCOC[C@H]2C2CC2)c1N | 2,068,691,697 | XTBSPKBIDQAREH-LBPRGKRZSA-N | 250.346 | 1.096 | 0 | 10 | CDAE | null | CCn1ncc(CN2CCOC[C@H]2C2CC2)c1N | true | CCC1CCC(CC2CCCCC2C2CC2)C1C | c1n[nH]cc1CN1CCOCC1C1CC1 | 250.346 | 70.0544 | 1.096 | 5 | 1 |
Cc1nc(CSCCC(=O)N[C@H]2CNC[C@H]2C)cs1 | 721,973,075 | QIKSFPVASKGVFV-SKDRFNHKSA-N | 299.465 | 1.799 | 0 | 10 | CDAE | null | Cc1nc(CSCCC(=O)N[C@H]2CNC[C@H]2C)cs1 | true | CC1CCC(CCCCC(C)CC2CCCC2C)C1 | O=C(CCSCc1cscn1)NC1CCNC1 | 299.465 | 81.5944 | 1.79892 | 5 | 2 |
CCN=c1[nH]cc(C)c(=NCC2(COC)CCC2)[nH]1 | 389,123,935 | RVEZBWHZIXGJOS-UHFFFAOYSA-N | 264.373 | 1.289 | 0 | 10 | CDAE | null | CCN=c1[nH]cc(C)c(=NCC2(COC)CCC2)[nH]1 | true | CCCC1CCC(C)C(CCC2(CCC)CCC2)C1 | N=c1[nH]ccc(=NCC2CCC2)[nH]1 | 264.373 | 74.5744 | 1.28922 | 3 | 2 |
NC(=O)[C@]1(N)CC[C@@H](Oc2cccc(C(F)(F)F)c2)C1 | 403,761,383 | SNLYZNQTCRAHBU-PWSUYJOCSA-N | 288.269 | 1.82 | 0 | 10 | CDAE | null | NC(=O)[C@]1(N)CC[C@@H](Oc2cccc(C(F)(F)F)c2)C1 | true | CC(C)C1(C)CCC(CC2CCCC(C(C)(C)C)C2)C1 | c1ccc(OC2CCCC2)cc1 | 288.269 | 65.8238 | 1.8195 | 3 | 2 |
CN1C[C@H]2CN(C(=O)c3cccc4ccc(O)nc34)C[C@H]2C1 | 377,449,176 | SQHJGLFOKQLYPV-BETUJISGSA-N | 297.358 | 1.574 | 0 | 10 | CDAE | null | CN1C[C@@H]2CN(C(=O)c3cccc4ccc(O)nc34)C[C@@H]2C1 | false | CC1CC2CC(C(C)C3CCCC4CCC(C)CC43)CC2C1 | O=C(c1cccc2cccnc12)N1CC2CNCC2C1 | 297.358 | 83.7883 | 1.574 | 4 | 1 |
Cc1nnccc1C(=O)N1CC[C@@H]2[C@@H](N)CCC[C@@H]2C1 | 2,233,834,582 | ZLZKAYLHJPKXPU-XBFCOCLRSA-N | 274.368 | 1.375 | 0 | 10 | CDAE | null | Cc1nnccc1C(=O)N1CC[C@H]2[C@H](CCC[C@@H]2N)C1 | false | CC1CCCC2CC(C(C)C3CCCCC3C)CCC12 | O=C(c1ccnnc1)N1CCC2CCCCC2C1 | 274.368 | 76.0959 | 1.37452 | 4 | 1 |
CCCN1CC[C@@](O)([C@H](N)c2cnc(OC)cc2C)C1 | 2,151,930,736 | OOJKFNDFBHBGDI-CABCVRRESA-N | 279.384 | 1.245 | 0 | 10 | CDAE | null | CCCN1CC[C@@](O)([C@H](N)c2cnc(OC)cc2C)C1 | true | CCCC1CCC(C)(C(C)C2CCC(CC)CC2C)C1 | c1cncc(CC2CCNC2)c1 | 279.384 | 78.7522 | 1.24522 | 5 | 2 |
COCC1(C[C@@H](N)[C@@](C)(O)CCN(C)C)CCCC1 | 2,094,227,913 | ZYQCIKQRHDUXBV-KGLIPLIRSA-N | 272.433 | 1.613 | 0 | 10 | CDAE | null | COCC1(C[C@@H](N)[C@@](C)(O)CCN(C)C)CCCC1 | true | CCCC1(CC(C)C(C)(C)CCC(C)C)CCCC1 | C1CCCC1 | 272.433 | 79.1642 | 1.6133 | 4 | 2 |
NN[C@@H](c1c(F)cc(F)cc1F)[C@]12C[C@H](CO1)C2 | 2,220,499,931 | RXHXHSLSMCYWOB-HQDFOZKBSA-N | 258.243 | 1.787 | 0 | 10 | CDAE | null | NN[C@@H](c1c(F)cc(F)cc1F)[C@]12C[C@H](CO1)C2 | true | CCC(C1C(C)CC(C)CC1C)C12CCC(C1)C2 | c1ccc(CC23CC(CO2)C3)cc1 | 258.243 | 57.7871 | 1.7873 | 3 | 2 |
CC1CC([C@H](CN)N2CCN(C3CCCC3)CC2)C1 | 2,105,183,240 | CPLXSUYIGDZEBD-XUJLQICISA-N | 265.445 | 1.92 | 0 | 10 | CDAE | null | CC1CC([C@H](CN)N2CCN(C3CCCC3)CC2)C1 | true | CCC(C1CCC(C2CCCC2)CC1)C1CC(C)C1 | C1CC(CN2CCN(C3CCCC3)CC2)C1 | 265.445 | 80.1324 | 1.92 | 3 | 1 |
CO[C@H](C(=O)N(C)CCNC(=O)C[C@H]1C=CCC1)C(C)C | 1,758,912,305 | KWMUOKCDTLQFPN-ZFWWWQNUSA-N | 296.411 | 1.588 | 0 | 10 | CDAE | null | CO[C@H](C(=O)N(C)CCNC(=O)C[C@H]1C=CCC1)C(C)C | true | CCC(C(C)C)C(C)C(C)CCCC(C)CC1CCCC1 | C1=CCCC1 | 296.411 | 82.7627 | 1.5883 | 3 | 1 |
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