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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CN(C[C@@H]1CCOCC[C@H]1N)[C@H]1CC[C@@]2(C)C[C@@H]12 | 2,310,551,631 | APNKDAQVPYFCAR-RMEBNNNOSA-N | 252.402 | 1.861 | 0 | 10 | CDAE | null | CN(C[C@@H]1CCOCC[C@H]1N)[C@H]1CC[C@@]2(C)C[C@@H]12 | true | CC1CCCCCC1CC(C)C1CCC2(C)CC12 | C1COCCC(CNC2CCC3CC32)C1 | 252.402 | 73.3844 | 1.8607 | 3 | 1 |
Cc1cc(C)c(CCN2CCN[C@@H](C)C2=O)c(C)c1 | 84,623,112 | KDWYNTLOVVLMFL-AWEZNQCLSA-N | 260.381 | 1.975 | 0 | 10 | CDAE | null | Cc1cc(C)c(CCN2CCN[C@@H](C)C2=O)c(C)c1 | true | CC1CC(C)C(CCC2CCCC(C)C2C)C(C)C1 | O=C1CNCCN1CCc1ccccc1 | 260.381 | 78.4017 | 1.97466 | 2 | 1 |
COc1cc(CO)cc(=N[C@H](C)[C@@H]2CCCSC2)[nH]1 | 2,278,122,740 | RUCGVMOXRCWRJJ-ZYHUDNBSSA-N | 282.409 | 1.948 | 0 | 10 | CDAE | null | COc1cc(CO)cc(=N[C@H](C)[C@@H]2CCCSC2)[nH]1 | true | CCC1CC(CC)CC(CC(C)C2CCCCC2)C1 | c1ccc(=NCC2CCCSC2)[nH]c1 | 282.409 | 78.3415 | 1.948 | 4 | 2 |
COC[C@]12CN(Cc3nc(NN)ccc3Cl)C[C@@]1(C)C2 | 2,165,445,331 | YWRFDNIHKHMQAO-KGLIPLIRSA-N | 296.802 | 1.879 | 0 | 10 | CDAE | null | COC[C@]12CN(Cc3nc(NN)ccc3Cl)C[C@@]1(C)C2 | true | CCCC12CC(CC3CC(CC)CCC3C)CC1(C)C2 | c1ccc(CN2CC3CC3C2)nc1 | 296.802 | 79.3671 | 1.879 | 5 | 2 |
O=C(N[C@@H]1CCc2ncnn2C1)c1ccc(Cl)cc1 | 82,284,787 | HEYQUEUVQGSGOC-LLVKDONJSA-N | 276.727 | 1.676 | 0 | 10 | CDAE | null | O=C(N[C@@H]1CCc2ncnn2C1)c1ccc(Cl)cc1 | true | CC1CCC(C(C)CC2CCC3CCCC3C2)CC1 | O=C(NC1CCc2ncnn2C1)c1ccccc1 | 276.727 | 71.0492 | 1.6763 | 4 | 1 |
CCCN[C@H](c1cnc(C)n1C)[C@@]1(O)C[C@H]2CC[C@H]1O2 | 2,236,349,317 | FRGGFIBOCOABRR-NMFUWQPSSA-N | 279.384 | 1.452 | 0 | 10 | CDAE | null | CCCN[C@H](c1cnc(C)n1C)[C@@]1(O)C[C@H]2CC[C@H]1O2 | true | CCCCC(C1CCC(C)C1C)C1(C)CC2CCC1C2 | c1ncc(CC2CC3CCC2O3)[nH]1 | 279.384 | 76.4415 | 1.45162 | 5 | 2 |
Cn1nnc(C(F)(F)F)c1N1[C@H]2CCC[C@H]1CC(O)C2 | 2,235,050,997 | CNZLOYVBYLEIEC-YUMQZZPRSA-N | 290.289 | 1.716 | 0 | 10 | CDAE | null | Cn1nnc(C(F)(F)F)c1N1[C@H]2CCC[C@H]1CC(O)C2 | true | CC1CC2CCCC(C1)C2C1C(C)CCC1C(C)(C)C | c1nn[nH]c1N1C2CCCC1CCC2 | 290.289 | 65.1518 | 1.7161 | 5 | 1 |
COCc1ccc(NC(=O)N2CC(N(C)C)C2)cc1OC | 627,030,336 | IFIWYOUJQWMWRK-UHFFFAOYSA-N | 293.367 | 1.619 | 0 | 10 | CDAE | null | COCc1ccc(NC(=O)N2CC(N(C)C)C2)cc1OC | true | CCCC1CCC(CC(C)C2CC(C(C)C)C2)CC1CC | O=C(Nc1ccccc1)N1CCC1 | 293.367 | 81.7737 | 1.6193 | 4 | 1 |
CC[C@]1(C)CCN1[C@@](C)(C(=O)O)[C@@H](C)S(C)(=O)=O | 2,321,773,240 | AECACZDZTUNBEZ-YUSALJHKSA-N | 277.386 | 1.137 | 0 | 10 | CDAE | null | CC[C@]1(C)CCN1[C@@](C)(C(=O)O)[C@@H](C)S(C)(=O)=O | true | CCC1(C)CCC1C(C)(C(C)C)C(C)C(C)(C)C | C1CNC1 | 277.386 | 70.3656 | 1.1372 | 4 | 1 |
CC[C@H]1C[C@H]1CCNS(=O)(=O)c1cncc(CN)c1 | 1,875,965,451 | VWFHOWCCKIIUQD-NWDGAFQWSA-N | 283.397 | 1.255 | 0 | 10 | CDAE | null | CC[C@H]1C[C@H]1CCNS(=O)(=O)c1cncc(CN)c1 | true | CCC1CCCC(C(C)(C)CCCC2CC2CC)C1 | O=S(=O)(NCCC1CC1)c1cccnc1 | 283.397 | 73.8219 | 1.2548 | 4 | 2 |
N[C@@H]1CCOCC[C@H]1[C@H](O)CC1C[C@@H]2CC[C@H](C1)O2 | 2,124,865,302 | CDUNCCVDYCZPSA-IOMHNCRASA-N | 269.385 | 1.449 | 0 | 10 | CDAE | null | N[C@@H]1CCOCC[C@H]1[C@H](O)CC1C[C@H]2CC[C@@H](C1)O2 | false | CC1CCCCCC1C(C)CC1CC2CCC(C2)C1 | C1COCCC(CCC2CC3CCC(C2)O3)C1 | 269.385 | 72.7612 | 1.4489 | 4 | 2 |
CN(c1c(CN)cnc2ccccc12)C1(C)COC1 | 2,143,197,779 | UKRRICJMDUHIPK-UHFFFAOYSA-N | 257.337 | 1.919 | 0 | 10 | CDAE | null | CN(c1c(CN)cnc2ccccc12)C1(C)COC1 | true | CCC1CCC2CCCCC2C1C(C)C1(C)CCC1 | c1ccc2c(NC3COC3)ccnc2c1 | 257.337 | 77.2614 | 1.9186 | 4 | 1 |
CN[C@H]([C@@H]1CCCC(F)(F)C1)[C@]1(O)COC2(COC2)C1 | 2,286,273,450 | QXQQJDDBTINVDW-NQBHXWOUSA-N | 291.338 | 1.32 | 0 | 10 | CDAE | null | CN[C@H]([C@@H]1CCCC(F)(F)C1)[C@]1(O)COC2(COC2)C1 | true | CCC(C1CCCC(C)(C)C1)C1(C)CCC2(CCC2)C1 | C1CCC(CC2COC3(COC3)C2)CC1 | 291.338 | 68.8215 | 1.3203 | 4 | 2 |
N=c1[nH]c(N[C@H]2CCCc3cc(N)ccc32)ncc1N | 2,191,566,245 | BXJAMEDLEVDEME-LBPRGKRZSA-N | 270.34 | 1.543 | 0 | 10 | CDAE | null | N=c1[nH]c(N[C@H]2CCCc3cc(N)ccc32)ncc1N | true | CC1CCC2C(CCCC2CC2CCC(C)C(C)C2)C1 | N=c1ccnc(NC2CCCc3ccccc32)[nH]1 | 270.34 | 79.0109 | 1.54307 | 5 | 5 |
C[C@H](CSC(C)(C)C)NC(=O)[C@@H](N)[C@@H]1CCCO1 | 2,052,523,675 | GQFZIVMAAAPRHL-VWYCJHECSA-N | 274.43 | 1.529 | 0 | 10 | CDAE | null | C[C@H](CSC(C)(C)C)NC(=O)[C@@H](N)[C@@H]1CCCO1 | true | CC(CCC(C)(C)C)CC(C)C(C)C1CCCC1 | C1CCOC1 | 274.43 | 76.7651 | 1.5291 | 4 | 2 |
CO[C@H]1CC[C@@](NCc2cc(Cl)ns2)(C(=O)O)C1 | 2,324,458,182 | AYAKAYUGKHOAJG-CPCISQLKSA-N | 290.772 | 1.908 | 0 | 10 | CDAE | null | CO[C@H]1CC[C@@](NCc2cc(Cl)ns2)(C(=O)O)C1 | true | CCC1CCC(CCC2CCC(C)C2)(C(C)C)C1 | c1cc(CNC2CCCC2)sn1 | 290.772 | 68.9785 | 1.9084 | 5 | 2 |
CS[C@H](C)[C@H](N)C(=O)N[C@@H]1CC[C@H]2CC[C@H]1OC2 | 2,085,967,943 | ZADUNSFBSLYSCQ-ROHXPCBUSA-N | 272.414 | 1.139 | 0 | 10 | CDAE | null | CS[C@H](C)[C@H](N)C(=O)N[C@@H]1CC[C@H]2CC[C@H]1OC2 | true | CCC(C)C(C)C(C)CC1CCC2CCC1CC2 | C1CC2CCC(C1)OC2 | 272.414 | 74.5811 | 1.139 | 4 | 2 |
COC[C@]1(C(=O)O)CCCN1CCOCCC(C)C | 643,879,579 | WEQMHHCXLBNRNM-AWEZNQCLSA-N | 273.373 | 1.615 | 0 | 10 | CDAE | null | COC[C@]1(C(=O)O)CCCN1CCOCCC(C)C | true | CCCC1(C(C)C)CCCC1CCCCCC(C)C | C1CCNC1 | 273.373 | 73.3238 | 1.6147 | 4 | 1 |
CC(C)(C)n1cc(CN2CCC3(CCN3)CC2)nn1 | 662,282,077 | CVCSPXJJQCYKKD-UHFFFAOYSA-N | 263.389 | 1.361 | 0 | 10 | CDAE | null | CC(C)(C)n1cc(CN2CCC3(CCN3)CC2)nn1 | true | CC(C)(C)C1CCC(CC2CCC3(CCC3)CC2)C1 | c1[nH]nnc1CN1CCC2(CCN2)CC1 | 263.389 | 74.8797 | 1.361 | 5 | 1 |
CC1(C)CNCCN1[C@@H]1CC[C@H]2COCC[C@@H]2C1 | 723,620,467 | GUYKATHIEPRSQU-HZSPNIEDSA-N | 252.402 | 1.875 | 0 | 10 | CDAE | null | CC1(C)CNCCN1[C@@H]1CC[C@H]2COCC[C@@H]2C1 | true | CC1(C)CCCCC1C1CCC2CCCCC2C1 | C1CN(C2CCC3COCCC3C2)CCN1 | 252.402 | 73.7097 | 1.8754 | 3 | 1 |
CCN(CCNC(=O)c1ccc[nH]1)C(=O)[C@@H]1C[C@H](C)CO1 | 1,528,747,048 | LJBBDTKYXQGFRZ-AAEUAGOBSA-N | 293.367 | 1.018 | 0 | 10 | CDAE | null | CCN(CCNC(=O)c1ccc[nH]1)C(=O)[C@@H]1C[C@H](C)CO1 | true | CCC(CCCC(C)C1CCCC1)C(C)C1CCC(C)C1 | O=C(NCCNC(=O)C1CCCO1)c1ccc[nH]1 | 293.367 | 78.9009 | 1.018 | 3 | 2 |
COc1nccnc1[C@@H](NN)c1ccc2sncc2c1 | 2,177,167,396 | MGBAEYAAJKUNMT-NSHDSACASA-N | 287.348 | 1.648 | 0 | 10 | CDAE | null | COc1nccnc1[C@@H](NN)c1ccc2sncc2c1 | true | CCC1CCCCC1C(CC)C1CCC2CCCC2C1 | c1cnc(Cc2ccc3sncc3c2)cn1 | 287.348 | 77.3701 | 1.6476 | 7 | 2 |
Cn1nc(CO)cc1CNC1CCC(C2CC2)CC1 | 2,225,937,397 | FBVKARXYZBGVJF-UHFFFAOYSA-N | 263.385 | 1.971 | 0 | 10 | CDAE | null | Cn1nc(CO)cc1CNC1CCC(C2CC2)CC1 | true | CCC1CC(C)C(CCC2CCC(C3CC3)CC2)C1 | c1cc(CNC2CCC(C3CC3)CC2)[nH]n1 | 263.385 | 74.4405 | 1.9708 | 4 | 2 |
CC1(C)CO[C@H](C(=O)O)CN1C(=O)[C@@]1(C)CCCS1 | 2,103,973,739 | MIXZHJWGQKDARQ-TVQRCGJNSA-N | 287.381 | 1.363 | 0 | 10 | CDAE | null | CC1(C)CO[C@H](C(=O)O)CN1C(=O)[C@@]1(C)CCCS1 | true | CC(C)C1CCC(C)(C)C(C(C)C2(C)CCCC2)C1 | O=C(C1CCCS1)N1CCOCC1 | 287.381 | 73.2648 | 1.3627 | 4 | 1 |
C[C@@H](F)[C@H](NC(=O)C=Cc1ccc(O)cc1)C(=O)O | 1,878,641,535 | HGIWWEGTJYDFIO-PELKAZGASA-N | 267.256 | 1.333 | 0 | 10 | CDAE | null | C[C@@H](F)[C@H](NC(=O)C=Cc1ccc(O)cc1)C(=O)O | true | CC1CCC(CCC(C)CC(C(C)C)C(C)C)CC1 | c1ccccc1 | 267.256 | 67.2773 | 1.3328 | 3 | 3 |
CCn1cc(N)cc1C(=O)N1C(=O)CC(C)(C)[C@H]1C | 1,876,423,665 | WDPVNGVTRNMVME-SECBINFHSA-N | 263.341 | 1.877 | 0 | 10 | CDAE | null | CCn1cc(N)cc1C(=O)N1C(=O)CC(C)(C)[C@H]1C | true | CCC1CC(C)CC1C(C)C1C(C)CC(C)(C)C1C | O=C1CCCN1C(=O)c1ccc[nH]1 | 263.341 | 73.5549 | 1.8774 | 4 | 1 |
CN1CC[C@H](CO[C@@]2(C(=O)O)C[C@@H]3CCC[C@@H]3C2)C1 | 2,228,841,162 | KGHIDLCCIXBICA-XPCVCDNBSA-N | 267.369 | 1.988 | 0 | 10 | CDAE | null | CN1CC[C@H](CO[C@]2(C(=O)O)C[C@H]3CCC[C@H]3C2)C1 | false | CC1CCC(CCC2(C(C)C)CC3CCCC3C2)C1 | C1CC2CC(OCC3CCNC3)CC2C1 | 267.369 | 71.9878 | 1.9882 | 3 | 1 |
C[C@H]1OC2(CN(C)Cc3nsc(N(C)C)n3)CC1C2 | 1,878,452,174 | QFTHGOUPCWNRBZ-TTXORMCVSA-N | 282.413 | 1.603 | 0 | 10 | CDAE | null | C[C@H]1OC2(CN(C)Cc3nsc(N(C)C)n3)CC1C2 | true | CC(CC1CCC(C(C)C)C1)CC12CC(C)C(C1)C2 | c1nc(CNCC23CC(CO2)C3)ns1 | 282.413 | 76.572 | 1.6034 | 6 | 0 |
O[C@@]1(c2cn(Cc3cccc(F)c3)nn2)CCCOC1 | 2,176,138,030 | IRFALGZZGJONEI-AWEZNQCLSA-N | 277.299 | 1.464 | 0 | 10 | CDAE | null | O[C@@]1(c2cn(Cc3cccc(F)c3)nn2)CCCOC1 | true | CC1CCCC(CC2CCC(C3(C)CCCCC3)C2)C1 | c1ccc(Cn2cc(C3CCCOC3)nn2)cc1 | 277.299 | 69.4738 | 1.4635 | 5 | 1 |
C[C@@H](CN)CN1CC[C@H](C(F)(F)F)C[C@@H]1C(=O)O | 2,316,661,988 | UFRYJEKXJSIBAP-XHNCKOQMSA-N | 268.279 | 1.309 | 0 | 10 | CDAE | null | C[C@@H](CN)CN1CC[C@H](C(F)(F)F)C[C@@H]1C(=O)O | true | CCC(C)CC1CCC(C(C)(C)C)CC1C(C)C | C1CCNCC1 | 268.279 | 59.9942 | 1.3087 | 3 | 2 |
CCn1nc(CN(C)C(=O)[C@H]2CC[C@H](N)C2)cc1C | 2,129,256,479 | BSSPQUJZUDRFPY-RYUDHWBXSA-N | 264.373 | 1.297 | 0 | 10 | CDAE | null | CCn1nc(CN(C)C(=O)[C@H]2CC[C@H](N)C2)cc1C | true | CCC1CC(CC(C)C(C)C2CCC(C)C2)CC1C | O=C(NCc1cc[nH]n1)C1CCCC1 | 264.373 | 74.4284 | 1.29722 | 4 | 1 |
COC(=O)/C=C/CN1CCC(O)(C2CCC2)CC1 | 2,063,234,391 | LVMCQJWVSZRYIP-ZZXKWVIFSA-N | 253.342 | 1.343 | 0 | 10 | CDAE | null | COC(=O)/C=C/CN1CCC(O)(C2CCC2)CC1 | true | CCC(C)CCCC1CCC(C)(C2CCC2)CC1 | C1CC(C2CCNCC2)C1 | 253.342 | 69.1208 | 1.3426 | 4 | 1 |
C[C@H]1C[C@]2(C(=O)N3CCOC(C)(C)[C@H]3CO)C[C@H]12 | 2,312,863,236 | IYZACVCZPQYPEI-OXIWPEFWSA-N | 253.342 | 1.031 | 0 | 10 | CDAE | null | C[C@H]1C[C@]2(C(=O)N3CCOC(C)(C)[C@H]3CO)C[C@H]12 | true | CCC1C(C(C)C23CC(C)C2C3)CCCC1(C)C | O=C(N1CCOCC1)C12CCC1C2 | 253.342 | 66.9388 | 1.0308 | 3 | 1 |
COC1(CN[C@H](C(=O)O)c2ccc3c(c2)CCO3)CCC1 | 1,647,410,754 | XUMLJNXYPCIVBH-AWEZNQCLSA-N | 291.347 | 1.906 | 0 | 10 | CDAE | null | COC1(CN[C@H](C(=O)O)c2ccc3c(c2)CCO3)CCC1 | true | CCC1(CCC(C(C)C)C2CCC3CCCC3C2)CCC1 | c1cc2c(cc1CNCC1CCC1)CCO2 | 291.347 | 77.6115 | 1.9059 | 4 | 2 |
COC[C@H]1C[C@@H]1CNC(=O)N1CC[C@H](C(=O)O)C[C@@H]1C | 2,357,004,003 | WJPMIWVQGOHPEZ-NNYUYHANSA-N | 284.356 | 1.164 | 0 | 10 | CDAE | null | COC[C@H]1C[C@@H]1CNC(=O)N1CC[C@H](C(=O)O)C[C@@H]1C | true | CCCC1CC1CCC(C)C1CCC(C(C)C)CC1C | O=C(NCC1CC1)N1CCCCC1 | 284.356 | 73.3995 | 1.1636 | 3 | 2 |
COC[C@@H]1C[C@H](O)[C@@H](N2CCO[C@H]3CCCC[C@@H]32)C1 | 2,099,430,614 | BWYDWJOIIZDVRU-YTFOTSKYSA-N | 269.385 | 1.416 | 0 | 10 | CDAE | null | COC[C@@H]1C[C@H](O)[C@@H](N2CCO[C@H]3CCCC[C@@H]32)C1 | true | CCCC1CC(C)C(C2CCCC3CCCCC32)C1 | C1CCC2C(C1)OCCN2C1CCCC1 | 269.385 | 73.0968 | 1.4157 | 4 | 1 |
C[C@H](CC(=O)NCC(C)(C)[C@@]1(O)CCOC1)[C@H]1CCCO1 | 616,481,053 | QUGQBBWJFMZRIF-XJKCOSOUSA-N | 299.411 | 1.485 | 0 | 10 | CDAE | null | C[C@H](CC(=O)NCC(C)(C)[C@@]1(O)CCOC1)[C@H]1CCCO1 | true | CC(CCC(C)(C)C1(C)CCCC1)CC(C)C1CCCC1 | O=C(CCC1CCCO1)NCCC1CCOC1 | 299.411 | 79.9315 | 1.4854 | 4 | 2 |
C[C@@H]1C[C@@H](CO)CCN1S(=O)(=O)CC1CC(C)(C)C1 | 2,115,837,674 | UDBAKTZTCWWFCH-NEPJUHHUSA-N | 289.441 | 1.845 | 0 | 10 | CDAE | null | C[C@@H]1C[C@@H](CO)CCN1S(=O)(=O)CC1CC(C)(C)C1 | true | CCC1CCC(C(C)(C)CC2CC(C)(C)C2)C(C)C1 | O=S(=O)(CC1CCC1)N1CCCCC1 | 289.441 | 76.2696 | 1.8452 | 3 | 1 |
CCC(CC)C(=O)NC/C=C\CNC(=O)C[C@@H]1CCOC1 | 1,747,093,469 | BTRFRJFKJRUGPH-SZZPACECSA-N | 296.411 | 1.638 | 0 | 10 | CDAE | null | CCC(CC)C(=O)NC/C=C\CNC(=O)C[C@@H]1CCOC1 | true | CCC(CC)C(C)CCCCCCC(C)CC1CCCC1 | C1CCOC1 | 296.411 | 82.7744 | 1.6378 | 3 | 2 |
CN[C@H](c1ccn(C(F)(F)F)n1)[C@@H]1[C@H]2CCO[C@@H]12 | 2,263,403,610 | WYSGWFOXFJBYOX-XCWAXFADSA-N | 261.247 | 1.655 | 0 | 10 | CDAE | null | CN[C@H](c1ccn(C(F)(F)F)n1)[C@@H]1[C@H]2CCO[C@H]21 | false | CCC(C1CCC(C(C)(C)C)C1)C1C2CCCC21 | c1cc(CC2C3CCOC32)n[nH]1 | 261.247 | 56.6627 | 1.6548 | 4 | 1 |
COc1nccc(COc2cc(C(=O)O)ccc2N)n1 | 2,163,805,394 | ANLJOMHTGRNEJG-UHFFFAOYSA-N | 275.264 | 1.345 | 0 | 10 | CDAE | null | COc1nccc(COc2cc(C(=O)O)ccc2N)n1 | true | CCC1CCCC(CCC2CC(C(C)C)CCC2C)C1 | c1ccc(OCc2ccncn2)cc1 | 275.264 | 70.7297 | 1.3446 | 6 | 2 |
Cc1cccc(CNC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)n1 | 51,575,678 | FRHUVMALOVKIIR-OLZOCXBDSA-N | 274.32 | 1.673 | 0 | 10 | CDAE | null | Cc1cccc(CNC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)n1 | true | CC1CCCC(CCC(C)C2CCCCC2C(C)C)C1 | O=C(NCc1ccccn1)C1CC=CCC1 | 274.32 | 73.8105 | 1.67322 | 3 | 2 |
CNC(=O)NCC(=O)N1CC[C@H](c2cc(C)cc(C)c2)C1 | 181,954,947 | UBICQIWLIOLEAZ-ZDUSSCGKSA-N | 289.379 | 1.548 | 0 | 10 | CDAE | null | CNC(=O)NCC(=O)N1CC[C@H](c2cc(C)cc(C)c2)C1 | true | CCC(C)CCC(C)C1CCC(C2CC(C)CC(C)C2)C1 | c1ccc(C2CCNC2)cc1 | 289.379 | 82.3124 | 1.54834 | 2 | 2 |
O=C(O)CCO[C@@]1(c2cncs2)C[C@@H]2CN[C@H]1C2 | 2,313,419,672 | KUQUYKBATVOPBS-PTRXPTGYSA-N | 268.338 | 1.212 | 0 | 10 | CDAE | null | O=C(O)CCO[C@@]1(c2cncs2)C[C@@H]2CN[C@H]1C2 | true | CC(C)CCCC1(C2CCCC2)CC2CCC1C2 | c1ncc(C2CC3CNC2C3)s1 | 268.338 | 66.5115 | 1.2115 | 5 | 2 |
Cn1nccc1[C@@H]1CCN([C@H]2CCC3(CCC3)NC2)C1 | 2,177,520,623 | ILIFNHSAIKVQDR-KGLIPLIRSA-N | 274.412 | 1.884 | 0 | 10 | CDAE | null | Cn1nccc1[C@@H]1CCN([C@H]2CCC3(CCC3)NC2)C1 | true | CC1CCCC1C1CCC(C2CCC3(CCC3)CC2)C1 | c1cc(C2CCN(C3CCC4(CCC4)NC3)C2)[nH]n1 | 274.412 | 79.7457 | 1.8841 | 4 | 1 |
CC1(C)CCN(C[C@H]2CCOC3(CCC3)[C@H]2O)CCO1 | 2,158,526,949 | TXBUDQOHCOIHCZ-KGLIPLIRSA-N | 283.412 | 1.807 | 0 | 10 | CDAE | null | CC1(C)CCN(C[C@H]2CCOC3(CCC3)[C@H]2O)CCO1 | true | CC1C(CC2CCCC(C)(C)CC2)CCCC12CCC2 | C1COCCN(CC2CCOC3(CCC3)C2)C1 | 283.412 | 77.7358 | 1.8074 | 4 | 1 |
COC(=O)c1cccc(OCC2(CN)CCOCC2)c1 | 259,695,095 | VRQOLMHBYIXPFV-UHFFFAOYSA-N | 279.336 | 1.608 | 0 | 10 | CDAE | null | COC(=O)c1cccc(OCC2(CN)CCOCC2)c1 | true | CCC(C)C1CCCC(CCC2(CC)CCCCC2)C1 | c1ccc(OCC2CCOCC2)cc1 | 279.336 | 74.8169 | 1.6075 | 5 | 1 |
C[C@@H]1CCC[C@H]1Nc1snc(N)c1S(C)(=O)=O | 235,273,333 | JLMOLEBTZLSGKO-RNFRBKRXSA-N | 275.399 | 1.729 | 0 | 10 | CDAE | null | C[C@@H]1CCC[C@H]1Nc1snc(N)c1S(C)(=O)=O | true | CC1CCCC1CC1CCC(C)C1C(C)(C)C | c1cc(NC2CCCC2)sn1 | 275.399 | 70.0619 | 1.7293 | 6 | 2 |
NC[C@H]1CN(c2nc(C(F)(F)F)ns2)CCCO1 | 313,345,395 | BFJLCTPQIGHQHD-LURJTMIESA-N | 282.291 | 1.111 | 0 | 10 | CDAE | null | NC[C@H]1CN(c2nc(C(F)(F)F)ns2)CCCO1 | true | CCC1CCCCC(C2CCC(C(C)(C)C)C2)C1 | c1nsc(N2CCCOCC2)n1 | 282.291 | 60.5354 | 1.1109 | 6 | 1 |
CN[C@@H]1[C@H](CN2CCC(O)CC2)CCCC1(F)F | 2,035,290,799 | CUDMTFLGQMKQII-CMPLNLGQSA-N | 262.344 | 1.467 | 0 | 10 | CDAE | null | CN[C@@H]1[C@H](CN2CCC(O)CC2)CCCC1(F)F | true | CCC1C(CC2CCC(C)CC2)CCCC1(C)C | C1CCC(CN2CCCCC2)CC1 | 262.344 | 66.8165 | 1.4665 | 3 | 2 |
CCCN(CC)C1CN(Cc2cccc(C(N)=S)n2)C1 | 2,206,079,695 | ABJBZJUJZSPEFJ-UHFFFAOYSA-N | 292.452 | 1.632 | 0 | 10 | CDAE | null | CCCN(CC)C1CN(Cc2cccc(C(N)=S)n2)C1 | true | CCCC(CC)C1CC(CC2CCCC(C(C)C)C2)C1 | c1ccc(CN2CCC2)nc1 | 292.452 | 86.7274 | 1.6319 | 4 | 1 |
COc1ccc(C(=O)N[C@H]2CNC3(CCOCC3)C2)s1 | 2,155,189,189 | BIZQGDSNJUMQJE-SNVBAGLBSA-N | 296.392 | 1.398 | 0 | 10 | CDAE | null | COc1ccc(C(=O)N[C@H]2CNC3(CCOCC3)C2)s1 | true | CCC1CCC(C(C)CC2CCC3(CCCCC3)C2)C1 | O=C(NC1CNC2(CCOCC2)C1)c1cccs1 | 296.392 | 77.5289 | 1.3976 | 5 | 2 |
Cc1ncc(COC(=O)c2cnc(Cl)cn2)o1 | 1,529,375,556 | YJYQWUOXWIKODV-UHFFFAOYSA-N | 253.645 | 1.783 | 0 | 10 | CDAE | null | Cc1ncc(COC(=O)c2cnc(Cl)cn2)o1 | true | CC1CCC(C(C)CCC2CCC(C)C2)CC1 | O=C(OCc1cnco1)c1cnccn1 | 253.645 | 57.4015 | 1.78342 | 6 | 0 |
CS[C@H]1CN(CC(=O)c2cccn2C)C[C@H]1N(C)C | 2,114,275,876 | AJZFHVWTCKUKGN-OCCSQVGLSA-N | 281.425 | 1.185 | 0 | 10 | CDAE | null | CS[C@H]1CN(CC(=O)c2cccn2C)C[C@H]1N(C)C | true | CCC1CC(CC(C)C2CCCC2C)CC1C(C)C | O=C(CN1CCCC1)c1ccc[nH]1 | 281.425 | 80.9615 | 1.1852 | 5 | 0 |
COC(=O)[C@](C)(CCN(C)C1[C@@H]2CCC[C@@H]12)NC1CC1 | 2,151,284,829 | FFZRPIKBVKOKCC-IOASZLSFSA-N | 280.412 | 1.791 | 0 | 10 | CDAE | null | COC(=O)[C@](C)(CCN(C)C1[C@@H]2CCC[C@@H]12)NC1CC1 | true | CCC(C)C(C)(CCC(C)C1C2CCCC21)CC1CC1 | C(CNC1CC1)CNC1C2CCCC21 | 280.412 | 78.4447 | 1.7905 | 4 | 1 |
CC[C@@H]1CC[C@]1(N[C@@]12CC[C@@](CF)(C1)OC2)C(=O)O | 2,351,497,962 | KVAIOCJZNZFSBB-VZZFWQQMSA-N | 271.332 | 1.881 | 0 | 10 | CDAE | null | CC[C@@H]1CC[C@]1(N[C@@]12CC[C@@](CF)(C1)OC2)C(=O)O | true | CCC1CCC1(CC12CCC(CC)(CC1)C2)C(C)C | C1CC(NC23CCC(C2)OC3)C1 | 271.332 | 67.7575 | 1.8806 | 3 | 2 |
COc1ncccc1C[C@]1(C(=O)O)CO[C@@H](C)C1 | 2,041,419,922 | MKLYUZUBPLHUBH-ZANVPECISA-N | 251.282 | 1.513 | 0 | 10 | CDAE | null | COc1ncccc1C[C@]1(C(=O)O)CO[C@@H](C)C1 | true | CCC1CCCCC1CC1(C(C)C)CCC(C)C1 | c1cncc(CC2CCOC2)c1 | 251.282 | 64.5928 | 1.5125 | 4 | 1 |
O=C(NOCC(F)(F)C(F)F)[C@@H]1C[C@@H]2CC[C@H](C1)N2 | 2,125,260,850 | MJJJFUCXDQOTGX-RNLVFQAGSA-N | 284.253 | 1.465 | 0 | 10 | CDAE | null | O=C(NOCC(F)(F)C(F)F)[C@H]1C[C@H]2CC[C@@H](C1)N2 | false | CC(CCCC(C)(C)C(C)C)C1CC2CCC(C2)C1 | C1CC2CCC(C1)N2 | 284.253 | 57.7154 | 1.4652 | 3 | 2 |
C[C@@H]1CCCN(c2ncc(C(=N)NO)s2)[C@H]1CCO | 2,278,779,787 | POCQELYNRNXJGO-BDAKNGLRSA-N | 284.385 | 1.435 | 0 | 10 | CDAE | null | C[C@@H]1CCCN(c2ncc(C(=N)NO)s2)[C@H]1CCO | true | CCCC1C(C)CCCC1C1CCC(C(C)CC)C1 | c1csc(N2CCCCC2)n1 | 284.385 | 75.0997 | 1.43457 | 6 | 4 |
CC(C)[C@@H]1COC[C@@H]1N1CC[C@@H](C(=O)O)C12CC2 | 2,081,110,431 | DMCAJRGWTQXUNV-SRVKXCTJSA-N | 253.342 | 1.597 | 0 | 10 | CDAE | null | CC(C)[C@@H]1COC[C@@H]1N1CC[C@@H](C(=O)O)C12CC2 | true | CC(C)C1CCCC1C1CCC(C(C)C)C12CC2 | C1CN(C2CCOC2)C2(C1)CC2 | 253.342 | 67.3488 | 1.5965 | 3 | 1 |
CC[C@H](N)Cc1cnc(N2C[C@@H]3C[C@]3(COC)C2)s1 | 2,109,146,578 | DZPVLMQKPNSVMK-COPLHBTASA-N | 281.425 | 1.896 | 0 | 10 | CDAE | null | CC[C@H](N)Cc1cnc(N2C[C@@H]3C[C@]3(COC)C2)s1 | true | CCCC12CC(C3CCC(CC(C)CC)C3)CC1C2 | c1csc(N2CC3CC3C2)n1 | 281.425 | 78.7134 | 1.8956 | 5 | 1 |
Cc1nc2cnc([C@H](N)[C@H](O)[C@]34CCC[C@H]3C4)nc2s1 | 2,190,843,790 | YNXRNJHOCMYOBG-ZMZKGCHWSA-N | 290.392 | 1.946 | 0 | 10 | CDAE | null | Cc1nc2cnc([C@H](N)[C@H](O)[C@]34CCC[C@H]3C4)nc2s1 | true | CC1CC2CCC(C(C)C(C)C34CCCC3C4)CC2C1 | c1nc2cnc(CCC34CCCC3C4)nc2s1 | 290.392 | 77.2732 | 1.94562 | 6 | 2 |
C[C@@H](CCN[C@H]1COCC[C@H]1O)NC(=O)OC(C)(C)C | 1,886,557,730 | XCWBDEINIXIYRB-SDDRHHMPSA-N | 288.388 | 1.029 | 0 | 10 | CDAE | null | C[C@@H](CCN[C@H]1COCC[C@H]1O)NC(=O)OC(C)(C)C | true | CC(CCCC1CCCCC1C)CC(C)CC(C)(C)C | C1CCOCC1 | 288.388 | 76.6822 | 1.0291 | 5 | 3 |
C[C@@H](N)c1nc(C(=O)N2CC3CC2(CF)C3)co1 | 2,035,942,350 | ZBLQKZQKCAAVQV-OQNPIJIBSA-N | 253.277 | 1.268 | 0 | 10 | CDAE | null | C[C@@H](N)c1nc(C(=O)N2CC3CC2(CF)C3)co1 | true | CCC12CC(CC1C(C)C1CCC(C(C)C)C1)C2 | O=C(c1cocn1)N1CC2CC1C2 | 253.277 | 61.5719 | 1.2684 | 4 | 1 |
COCC[C@H](COC)N[C@](C)(C(=O)O)[C@H]1CC1(C)C | 2,350,563,753 | NTPLYCMQBUKWEL-SUNKGSAMSA-N | 273.373 | 1.517 | 0 | 10 | CDAE | null | COCC[C@H](COC)N[C@](C)(C(=O)O)[C@H]1CC1(C)C | true | CCCCC(CCC)CC(C)(C(C)C)C1CC1(C)C | C1CC1 | 273.373 | 73.2215 | 1.5169 | 4 | 2 |
O=C(CC[C@@H]1CCCN1)O[C@H]1C[C@H](n2ccnc2)C1 | 2,127,289,513 | FUMFWGGVJOILJZ-AVGNSLFASA-N | 263.341 | 1.662 | 0 | 10 | CDAE | null | O=C(CC[C@@H]1CCCN1)O[C@H]1C[C@H](n2ccnc2)C1 | true | CC(CCC1CCCC1)CC1CC(C2CCCC2)C1 | O=C(CCC1CCCN1)OC1CC(n2ccnc2)C1 | 263.341 | 70.6367 | 1.662 | 5 | 1 |
c1cn2cc(N3C[C@H]4[C@H]5CC[C@@H](CN5)[C@H]4C3)ccc2n1 | 2,167,024,092 | WDJBYFOFDHGEOC-ZGKBOVNRSA-N | 268.364 | 1.769 | 0 | 10 | CDAE | null | c1cn2cc(N3C[C@@H]4[C@H]5CC[C@@H](NC5)[C@@H]4C3)ccc2n1 | false | C1CC2CCC(C3CC4C5CCC(CC5)C4C3)CC2C1 | c1cn2cc(N3CC4C5CCC(NC5)C4C3)ccc2n1 | 268.364 | 78.8997 | 1.7685 | 4 | 1 |
CCOC(=O)CCN(C1CC1)S(=O)(=O)[C@]1(C)C[C@@H]1C | 1,615,586,643 | CWJZYWDNAZNQTM-GXFFZTMASA-N | 289.397 | 1.532 | 0 | 10 | CDAE | null | CCOC(=O)CCN(C1CC1)S(=O)(=O)[C@]1(C)C[C@@H]1C | true | CCCC(C)CCC(C1CC1)C(C)(C)C1(C)CC1C | O=S(=O)(NC1CC1)C1CC1 | 289.397 | 72.0838 | 1.5323 | 4 | 0 |
Cc1scnc1CN(C)Cc1ccc(CN)cn1 | 2,081,426,429 | QDLIGRJFSHDBKN-UHFFFAOYSA-N | 262.382 | 1.937 | 0 | 10 | CDAE | null | Cc1scnc1CN(C)Cc1ccc(CN)cn1 | true | CCC1CCC(CC(C)CC2CCCC2C)CC1 | c1ccc(CNCc2cscn2)nc1 | 262.382 | 74.1504 | 1.93722 | 5 | 1 |
CCN1CCO[C@@H](CN2CCC[C@@H](n3ccnc3)C2)C1 | 2,195,580,738 | ONUPFDGAIDFHSY-HUUCEWRRSA-N | 278.4 | 1.241 | 0 | 10 | CDAE | null | CCN1CCO[C@@H](CN2CCC[C@@H](n3ccnc3)C2)C1 | true | CCC1CCCC(CC2CCCC(C3CCCC3)C2)C1 | c1cn(C2CCCN(CC3CNCCO3)C2)cn1 | 278.4 | 78.792 | 1.2407 | 5 | 0 |
CCOC(=O)[C@@H]1C[C@H]1C(=O)N1CCCSCC1 | 1,292,454,841 | WYUUKQLWHXJISM-NXEZZACHSA-N | 257.355 | 1.151 | 0 | 10 | CDAE | null | CCOC(=O)[C@@H]1C[C@H]1C(=O)N1CCCSCC1 | true | CCCC(C)C1CC1C(C)C1CCCCCC1 | O=C(C1CC1)N1CCCSCC1 | 257.355 | 66.752 | 1.1511 | 4 | 0 |
COc1nccnc1[C@H](NN)c1ccc(C2CC2)cc1 | 2,145,755,505 | CPPHUGRLWMVTSJ-CYBMUJFWSA-N | 270.336 | 1.915 | 0 | 10 | CDAE | null | COc1nccnc1[C@H](NN)c1ccc(C2CC2)cc1 | true | CCC1CCCCC1C(CC)C1CCC(C2CC2)CC1 | c1cnc(Cc2ccc(C3CC3)cc2)cn1 | 270.336 | 76.1671 | 1.9153 | 5 | 2 |
CC[C@H](C)[C@@H](N)CC(=O)N1CCC[C@@H](C(=O)O)CC1 | 2,093,259,564 | GSRWTVZXJLERKI-TUAOUCFPSA-N | 270.373 | 1.463 | 0 | 10 | CDAE | null | CC[C@H](C)[C@@H](N)CC(=O)N1CCC[C@@H](C(=O)O)CC1 | true | CCC(C)C(C)CC(C)C1CCCC(C(C)C)CC1 | C1CCCNCC1 | 270.373 | 73.6042 | 1.4632 | 3 | 2 |
CC[C@H]1CN(C(=O)N[C@H](CC(F)F)C(=O)O)[C@H](C)CO1 | 2,159,617,039 | HJTXRGVAZDVPIO-HRDYMLBCSA-N | 294.298 | 1.304 | 0 | 10 | CDAE | null | CC[C@H]1CN(C(=O)N[C@H](CC(F)F)C(=O)O)[C@H](C)CO1 | true | CCC1CCC(C)C(C(C)CC(CC(C)C)C(C)C)C1 | C1COCCN1 | 294.298 | 66.7755 | 1.3037 | 3 | 2 |
C[C@H]1C[C@H](N(C)CCCOCCOCCN)CS1 | 2,256,274,103 | GMNMYKKTASGMCV-STQMWFEESA-N | 276.446 | 1.194 | 0 | 10 | CDAE | null | C[C@H]1C[C@H](N(C)CCCOCCOCCN)CS1 | true | CCCCCCCCCCC(C)C1CCC(C)C1 | C1CCSC1 | 276.446 | 78.2644 | 1.1942 | 5 | 1 |
COCCC1(C(=O)N2C[C@@H]3CCC[C@@H]3[C@@H]2C(=O)O)CC1 | 2,157,867,645 | HEDYMJUNWVKCGH-SDDRHHMPSA-N | 281.352 | 1.515 | 0 | 10 | CDAE | null | COCCC1(C(=O)N2C[C@@H]3CCC[C@@H]3[C@@H]2C(=O)O)CC1 | true | CCCCC1(C(C)C2CC3CCCC3C2C(C)C)CC1 | O=C(C1CC1)N1CC2CCCC2C1 | 281.352 | 72.1278 | 1.5148 | 3 | 1 |
C[C@@H]1CSC[C@]1(CN)N(C)C[C@@H]1OC[C@@H]2CCC[C@H]21 | 2,225,012,681 | GBFYZCIEIGRDES-SEBNEYGDSA-N | 284.469 | 1.814 | 0 | 10 | CDAE | null | C[C@@H]1CSC[C@]1(CN)N(C)C[C@@H]1OC[C@@H]2CCC[C@H]21 | true | CCC1(C(C)CC2CCC3CCCC32)CCCC1C | C1CC2COC(CNC3CCSC3)C2C1 | 284.469 | 81.4754 | 1.8137 | 4 | 1 |
C[C@H]1Cc2nc(Cl)nc(O[C@@H]3CCN(C)C3)c2C1 | 2,082,401,650 | MPRKGHGJKISCRQ-RKDXNWHRSA-N | 267.76 | 1.948 | 0 | 10 | CDAE | null | C[C@H]1Cc2nc(Cl)nc(O[C@@H]3CCN(C)C3)c2C1 | true | CC1CCC(CC2CC(C)CC3CC(C)CC32)C1 | c1nc2c(c(OC3CCNC3)n1)CCC2 | 267.76 | 70.144 | 1.9476 | 4 | 0 |
COC1CCC(N(C)CCn2ccsc2=O)CC1 | 2,026,998,924 | OMEIVZVRDAARHO-UHFFFAOYSA-N | 270.398 | 1.799 | 0 | 10 | CDAE | null | COC1CCC(N(C)CCn2ccsc2=O)CC1 | true | CCC1CCC(C(C)CCC2CCCC2C)CC1 | O=c1sccn1CCNC1CCCCC1 | 270.398 | 74.262 | 1.7992 | 5 | 0 |
Cn1nc(CNCCc2ccc(N)cn2)cc1Cl | 2,036,265,008 | HODYNPKLQYIFIM-UHFFFAOYSA-N | 265.748 | 1.383 | 0 | 10 | CDAE | null | Cn1nc(CNCCc2ccc(N)cn2)cc1Cl | true | CC1CCC(CCCCC2CC(C)C(C)C2)CC1 | c1ccc(CCNCc2cc[nH]n2)nc1 | 265.748 | 72.2781 | 1.383 | 5 | 2 |
CC[C@@H](CN)N(C)C(=O)C1(COC)CCCCC1 | 2,033,175,347 | LPUKWYCWLXDNHH-LBPRGKRZSA-N | 256.39 | 1.779 | 0 | 10 | CDAE | null | CC[C@@H](CN)N(C)C(=O)C1(COC)CCCCC1 | true | CCCC1(C(C)C(C)C(CC)CC)CCCCC1 | C1CCCCC1 | 256.39 | 73.2974 | 1.779 | 3 | 1 |
CC[C@@H](O)CCCNC(=O)NC[C@@]1(OC)CCSC1 | 925,365,392 | UNVNZJQMQBUSFO-YPMHNXCESA-N | 290.429 | 1.359 | 0 | 10 | CDAE | null | CC[C@@H](O)CCCNC(=O)NC[C@@]1(OC)CCSC1 | true | CCC(C)CCCCC(C)CCC1(CC)CCCC1 | C1CCSC1 | 290.429 | 78.6152 | 1.3588 | 4 | 3 |
CC(C)NCCC(=O)N(C)CCCCCC(=O)O | 2,064,368,747 | LOCFZZUPMJGOQD-UHFFFAOYSA-N | 258.362 | 1.478 | 0 | 10 | CDAE | null | CC(C)NCCC(=O)N(C)CCCCCC(=O)O | true | CC(C)CCCCCC(C)C(C)CCCC(C)C | 258.362 | 71.4965 | 1.4779 | 3 | 2 | |
CN1CC[C@@H]2CCN(C[C@H](F)C3CCNCC3)C[C@@H]2C1 | 2,163,292,731 | UHWAFVUOMBYSEF-KBMXLJTQSA-N | 283.435 | 1.598 | 0 | 10 | CDAE | null | CN1CC[C@@H]2CCN(C[C@H](F)C3CCNCC3)C[C@@H]2C1 | true | CC1CCC2CCC(CC(C)C3CCCCC3)CC2C1 | C1CC(CCN2CCC3CCNCC3C2)CCN1 | 283.435 | 80.6407 | 1.5977 | 3 | 1 |
Nc1cccc(F)c1C(=O)N[C@@H]1CCC[C@@H](O)C1 | 714,036,582 | LIYGIPYHELWUOO-RKDXNWHRSA-N | 252.289 | 1.441 | 0 | 10 | CDAE | null | Nc1cccc(F)c1C(=O)N[C@@H]1CCC[C@@H](O)C1 | true | CC1CCCC(CC(C)C2C(C)CCCC2C)C1 | O=C(NC1CCCCC1)c1ccccc1 | 252.289 | 66.5414 | 1.4412 | 3 | 3 |
CN1CC[C@@H](N[C@@H]2CCN3CC[C@H]2C3)C(C)(C)C1 | 2,044,525,721 | OXBGYUWQIZHAAP-BFHYXJOUSA-N | 251.418 | 1.401 | 0 | 10 | CDAE | null | CN1CC[C@@H](N[C@@H]2CCN3CC[C@H]2C3)C(C)(C)C1 | true | CC1CCC(CC2CCC3CCC2C3)C(C)(C)C1 | C1CC(NC2CCN3CCC2C3)CCN1 | 251.418 | 75.7707 | 1.4005 | 3 | 1 |
CC(C)=CCN1CC(CCO)(NC(=O)C2[C@@H]3CCC[C@@H]23)C1 | 1,675,067,875 | UVMCMLIEDUMWQX-ZIAGYGMSSA-N | 292.423 | 1.552 | 0 | 10 | CDAE | null | CC(C)=CCN1CC(CCO)(NC(=O)C2[C@@H]3CCC[C@@H]23)C1 | true | CCCC1(CC(C)C2C3CCCC32)CC(CCC(C)C)C1 | O=C(NC1CNC1)C1C2CCCC21 | 292.423 | 82.7685 | 1.5517 | 3 | 2 |
C[C@H]1CC(=C2CCC23CNC3)C[C@H](C)S1(=O)=O | 2,307,469,909 | MDGXZQWFBYPIRS-UWVGGRQHSA-N | 255.383 | 1.652 | 0 | 10 | CDAE | null | C[C@H]1CC(=C2CCC23CNC3)C[C@H](C)S1(=O)=O | true | CC1CC(C2CCC23CCC3)CC(C)C1(C)C | O=S1(=O)CCC(=C2CCC23CNC3)CC1 | 255.383 | 68.6405 | 1.652 | 3 | 1 |
CCn1nccc1CNC[C@@H]1CCC[C@@H]1N(C)C | 1,924,720,186 | YLTRPFWLJFAHSS-JSGCOSHPSA-N | 250.39 | 1.723 | 0 | 10 | CDAE | null | CCn1nccc1CNC[C@@H]1CCC[C@@H]1N(C)C | true | CCC1CCCC1CCCC1CCCC1C(C)C | c1cc(CNCC2CCCC2)[nH]n1 | 250.39 | 74.4237 | 1.7229 | 4 | 1 |
CC(C)(C)[C@H](CC(=O)O)N=c1[nH]nc([C@H]2CCOC2)s1 | 2,204,775,478 | WFSPJARPAQMTBC-IUCAKERBSA-N | 299.396 | 1.765 | 0 | 10 | CDAE | null | CC(C)(C)[C@H](CC(=O)O)N=c1[nH]nc([C@H]2CCOC2)s1 | true | CC(C)CC(CC1CCC(C2CCCC2)C1)C(C)(C)C | N=c1[nH]nc(C2CCOC2)s1 | 299.396 | 75.7005 | 1.7652 | 5 | 2 |
O=S(=O)(c1ccccc1F)N1CCCCC12CNC2 | 2,093,532,019 | QZVGMQWBVRJVIF-UHFFFAOYSA-N | 284.356 | 1.342 | 0 | 10 | CDAE | null | O=S(=O)(c1ccccc1F)N1CCCCC12CNC2 | true | CC1CCCCC1C(C)(C)C1CCCCC12CCC2 | O=S(=O)(c1ccccc1)N1CCCCC12CNC2 | 284.356 | 69.7435 | 1.3423 | 3 | 1 |
C[C@]1(CNC[C@H]2C[C@H]3[C@@H](C2)C3(F)F)COCCN1 | 2,081,191,788 | FNVRUTNGXXZFJD-YFKTTZPYSA-N | 260.328 | 1.246 | 0 | 10 | CDAE | null | C[C@]1(CNC[C@@H]2C[C@@H]3[C@H](C2)C3(F)F)COCCN1 | false | CC1(CCCC2CC3C(C2)C3(C)C)CCCCC1 | C1COCC(CNCC2CC3CC3C2)N1 | 260.328 | 64.7474 | 1.2458 | 3 | 2 |
CCCN(CCC)C(=O)COC[C@@H]1C[C@@H]1C(=O)O | 2,054,517,166 | HCLRMANMBDSAGV-QWRGUYRKSA-N | 257.33 | 1.372 | 0 | 10 | CDAE | null | CCCN(CCC)C(=O)COC[C@@H]1C[C@@H]1C(=O)O | true | CCCC(CCC)C(C)CCCC1CC1C(C)C | C1CC1 | 257.33 | 67.2138 | 1.3723 | 3 | 1 |
C[C@@H]1OCC[C@H]1[C@H](N)c1nc(Br)cn1C | 1,958,745,629 | LMRCRAVHPHRFSJ-OOZYFLPDSA-N | 274.162 | 1.607 | 0 | 10 | CDAE | null | C[C@@H]1OCC[C@H]1[C@H](N)c1nc(Br)cn1C | true | CC1CC(C)C(C(C)C2CCCC2C)C1 | c1c[nH]c(CC2CCOC2)n1 | 274.162 | 61.3574 | 1.6074 | 4 | 1 |
CC[C@@H](CC(=N)NO)N1CCOC[C@]1(C)C1CC1 | 2,028,093,535 | ZVCJKPJDZYAAGC-WCQYABFASA-N | 255.362 | 1.612 | 0 | 10 | CDAE | null | CC[C@@H](CC(=N)NO)N1CCOC[C@]1(C)C1CC1 | true | CCC(C)CC(CC)C1CCCCC1(C)C1CC1 | C1COCC(C2CC2)N1 | 255.362 | 69.9989 | 1.61207 | 4 | 3 |
C[C@@H]1C[C@H]1CCCN1CC(N2CCN(C3CC3)CC2)C1 | 2,190,621,746 | MBYUVFPLDMNQAG-HUUCEWRRSA-N | 277.456 | 1.887 | 0 | 10 | CDAE | null | C[C@@H]1C[C@H]1CCCN1CC(N2CCN(C3CC3)CC2)C1 | true | CC1CC1CCCC1CC(C2CCC(C3CC3)CC2)C1 | C(CC1CC1)CN1CC(N2CCN(C3CC3)CC2)C1 | 277.456 | 82.901 | 1.8868 | 3 | 0 |
O=C(CNCC(F)(F)F)NC[C@@H]1C[C@H]2CCC[C@H]2O1 | 834,401,155 | HPIFDFZKJLJDHM-KXUCPTDWSA-N | 280.29 | 1.212 | 0 | 10 | CDAE | null | O=C(CNCC(F)(F)F)NC[C@@H]1C[C@H]2CCC[C@H]2O1 | true | CC(CCCC(C)(C)C)CCC1CC2CCCC2C1 | C1CC2CCOC2C1 | 280.29 | 62.5534 | 1.2121 | 3 | 2 |
CCCN[C@@H](c1cnn(C)c1C)c1ncnn1CC | 388,032,674 | XAAKQASIKAOOCW-LBPRGKRZSA-N | 262.361 | 1.429 | 0 | 10 | CDAE | null | CCCN[C@@H](c1cnn(C)c1C)c1ncnn1CC | true | CCCCC(C1CCCC1CC)C1CCC(C)C1C | c1n[nH]c(Cc2cn[nH]c2)n1 | 262.361 | 73.7777 | 1.42892 | 6 | 1 |
CO[C@@H]1CC[C@H]1C[C@@](C)(OCCCN)c1cnccn1 | 2,292,646,450 | VFXIHCXHYDYTHF-GZBFAFLISA-N | 279.384 | 1.872 | 0 | 10 | CDAE | null | CO[C@@H]1CC[C@H]1C[C@@](C)(OCCCN)c1cnccn1 | true | CCCCCC(C)(CC1CCC1CC)C1CCCCC1 | c1cnc(CCC2CCC2)cn1 | 279.384 | 77.1454 | 1.8723 | 5 | 1 |
CC1CCN([C@H](C)CNC(=O)N[C@H]2CC[C@@H](C)NC2)CC1 | 626,953,258 | OLYBIHPCTNICOI-KFWWJZLASA-N | 296.459 | 1.547 | 0 | 10 | CDAE | null | CC1CCN([C@H](C)CNC(=O)N[C@H]2CC[C@@H](C)NC2)CC1 | true | CC1CCC(CC(C)CCC(C)C2CCC(C)CC2)CC1 | O=C(NCCN1CCCCC1)NC1CCCNC1 | 296.459 | 86.4541 | 1.5465 | 3 | 3 |
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