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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
O=C(O)[C@]1(O[C@H]2C[C@@H](n3cnnc3)C2)CC[C@@H]1C1CC1 | 2,191,837,504 | DPCOVPWHNVIWCD-CZXHOFHRSA-N | 277.324 | 1.642 | 0 | 10 | CDAE | null | O=C(O)[C@]1(O[C@H]2C[C@@H](n3cnnc3)C2)CC[C@@H]1C1CC1 | true | CC(C)C1(CC2CC(C3CCCC3)C2)CCC1C1CC1 | c1nncn1C1CC(OC2CCC2C2CC2)C1 | 277.324 | 68.9808 | 1.6416 | 5 | 1 |
CCc1ccccc1CNCCN1CCC[C@H]1C(=O)O | 2,171,108,218 | TYCHEHOWRBWYSL-HNNXBMFYSA-N | 276.38 | 1.888 | 0 | 10 | CDAE | null | CCc1ccccc1CNCCN1CCC[C@H]1C(=O)O | true | CCC1CCCCC1CCCCC1CCCC1C(C)C | c1ccc(CNCCN2CCCC2)cc1 | 276.38 | 79.7575 | 1.8876 | 3 | 2 |
CC[C@@H]1CCN(Cc2cnnn2C2CC2)[C@@H](CN)C1 | 2,097,913,951 | IHOKTYYJOWYRDX-DGCLKSJQSA-N | 263.389 | 1.562 | 0 | 10 | CDAE | null | CC[C@@H]1CCN(Cc2cnnn2C2CC2)[C@@H](CN)C1 | true | CCC1CCC(CC2CCCC2C2CC2)C(CC)C1 | c1nnn(C2CC2)c1CN1CCCCC1 | 263.389 | 74.5604 | 1.5623 | 5 | 1 |
CCCc1noc(CN(C)C(=O)C2CC3(CCN3)C2)n1 | 2,160,909,838 | SQSPYIUHACFBJR-UHFFFAOYSA-N | 278.356 | 1.123 | 0 | 10 | CDAE | null | CCCc1noc(CN(C)C(=O)C2CC3(CCN3)C2)n1 | true | CCCC1CCC(CC(C)C(C)C2CC3(CCC3)C2)C1 | O=C(NCc1ncno1)C1CC2(CCN2)C1 | 278.356 | 72.8417 | 1.1226 | 5 | 1 |
CC(C)(C)C1CC(S(=O)(=O)NC[C@@H]2[C@H]3CN[C@@H]2C3)C1 | 2,333,946,212 | MUWJUKZMEYFNQP-PZVBLHEMSA-N | 286.441 | 1.338 | 0 | 10 | CDAE | null | CC(C)(C)C1CC(S(=O)(=O)NC[C@@H]2[C@H]3CN[C@@H]2C3)C1 | true | CC(C)(C)C1CC(C(C)(C)CCC2C3CCC2C3)C1 | O=S(=O)(NCC1C2CNC1C2)C1CCC1 | 286.441 | 76.2772 | 1.3384 | 3 | 2 |
C/C(=C/C(=O)N[C@H](C)CCNCc1nnc(C)o1)C1CC1 | 1,320,363,416 | VIDSWRWEWTWOOS-HIJJYWJESA-N | 292.383 | 1.719 | 0 | 10 | CDAE | null | C/C(=C/C(=O)N[C@H](C)CCNCc1nnc(C)o1)C1CC1 | true | CC1CCC(CCCCC(C)CC(C)CC(C)C2CC2)C1 | O=C(C=CC1CC1)NCCCNCc1nnco1 | 292.383 | 79.4444 | 1.71872 | 5 | 2 |
CNCc1c(Cl)ncn1[C@H]1CC12CC(OC)C2 | 2,006,594,628 | KJWBBVQEUMCIIF-BSTRBVHOSA-N | 255.749 | 1.996 | 0 | 10 | CDAE | null | CNCc1c(Cl)ncn1[C@H]1CC12CC(OC)C2 | true | CCCC1C(C)CCC1C1CC12CC(CC)C2 | c1cn(C2CC23CCC3)cn1 | 255.749 | 66.1187 | 1.9959 | 4 | 1 |
COCCCNC(=O)[C@@H](C)NC[C@@]12CCC[C@@H]1CC2 | 2,334,784,400 | IBPHAYUREPHUKQ-NFAWXSAZSA-N | 268.401 | 1.698 | 0 | 10 | CDAE | null | COCCCNC(=O)[C@@H](C)NC[C@@]12CCC[C@@H]1CC2 | true | CCCCCCC(C)C(C)CCC12CCCC1CC2 | C1CC2CCC2C1 | 268.401 | 75.9754 | 1.6975 | 3 | 2 |
COC[C@](C)(CN1C[C@@H](N)CC12CCCC2)OC | 2,077,543,623 | IRSFENMTFKZWIC-STQMWFEESA-N | 256.39 | 1.384 | 0 | 10 | CDAE | null | COC[C@](C)(CN1C[C@@H](N)CC12CCCC2)OC | true | CCCC(C)(CC)CC1CC(C)CC12CCCC2 | C1CCC2(C1)CCCN2 | 256.39 | 72.6544 | 1.3837 | 4 | 1 |
N[C@@H](C[C@@H]1C[C@@H]2COC[C@@H](C2)C1)C1(O)CC=CC1 | 2,085,870,049 | SQWDMPUAARVDHN-CRWXNKLISA-N | 251.37 | 1.848 | 0 | 10 | CDAE | null | N[C@@H](C[C@@H]1C[C@@H]2COC[C@@H](C2)C1)C1(O)CC=CC1 | true | CC(CC1CC2CCCC(C2)C1)C1(C)CCCC1 | C1=CCC(CCC2CC3COCC(C2)C3)C1 | 251.37 | 71.0562 | 1.8476 | 3 | 2 |
N[C@@H](COC[C@@H]1CCOC1)c1ccnn1C(F)F | 2,321,481,382 | DFPGBTJFPRNXHO-BDAKNGLRSA-N | 261.272 | 1.331 | 0 | 10 | CDAE | null | N[C@@H](COC[C@@H]1CCOC1)c1ccnn1C(F)F | true | CC(C)C1CCCC1C(C)CCCC1CCCC1 | c1cc(CCOCC2CCOC2)[nH]n1 | 261.272 | 60.1534 | 1.3311 | 5 | 1 |
NC(=O)C[C@@H](NCc1ncc(C2CC2)o1)C1CCOCC1 | 348,279,010 | MODWSOROXNWSAN-GFCCVEGCSA-N | 293.367 | 1.312 | 0 | 10 | CDAE | null | NC(=O)C[C@@H](NCc1ncc(C2CC2)o1)C1CCOCC1 | true | CC(C)CC(CCC1CCC(C2CC2)C1)C1CCCCC1 | c1nc(CNCC2CCOCC2)oc1C1CC1 | 293.367 | 76.4601 | 1.3122 | 5 | 2 |
Cc1cccc(C)c1[C@@]1(N)CS(=O)(=O)N(C)C1(C)C | 2,229,534,957 | DRHJNVIJRUKEQB-AWEZNQCLSA-N | 282.409 | 1.511 | 0 | 10 | CDAE | null | Cc1cccc(C)c1[C@@]1(N)CS(=O)(=O)N(C)C1(C)C | true | CC1CCCC(C)C1C1(C)CC(C)(C)C(C)C1(C)C | O=S1(=O)CC(c2ccccc2)CN1 | 282.409 | 77.4102 | 1.51124 | 3 | 1 |
Cc1ncn(C)c1[C@H](CN)N1CC[C@H](CCN(C)C)C1 | 2,188,943,158 | MVPYRRXTORMVJI-KBPBESRZSA-N | 279.432 | 1.002 | 0 | 10 | CDAE | null | Cc1ncn(C)c1[C@H](CN)N1CC[C@H](CCN(C)C)C1 | true | CCC(C1CCC(CCC(C)C)C1)C1C(C)CCC1C | c1ncc(CN2CCCC2)[nH]1 | 279.432 | 82.5914 | 1.00192 | 5 | 1 |
C[C@@H]1C[C@H](C(=O)N[C@H]2CCCC[C@H]2N)CCS1 | 1,997,335,657 | NUBSPQWMHIOXPJ-KKOKHZNYSA-N | 256.415 | 1.904 | 0 | 10 | CDAE | null | C[C@@H]1C[C@H](C(=O)N[C@H]2CCCC[C@H]2N)CCS1 | true | CC1CCCC(C(C)CC2CCCCC2C)C1 | O=C(NC1CCCCC1)C1CCSCC1 | 256.415 | 73.0181 | 1.9042 | 3 | 2 |
CNC(=O)c1cccc(CN(C)[C@@H](C)COC)c1 | 172,148,742 | FFYFOVPMXREVKO-NSHDSACASA-N | 250.342 | 1.513 | 0 | 10 | CDAE | null | CNC(=O)c1cccc(CN(C)[C@@H](C)COC)c1 | true | CCCC(C)C(C)CC1CCCC(C(C)CC)C1 | c1ccccc1 | 250.342 | 72.6372 | 1.5129 | 3 | 1 |
CCN(C)CCCN(C[C@@H]1CCCO1)C[C@H]1CCCO1 | 2,186,345,802 | ZKDOIWWVDAMYMI-IYBDPMFKSA-N | 284.444 | 1.988 | 0 | 10 | CDAE | null | CCN(C)CCCN(C[C@H]1CCCO1)C[C@@H]1CCCO1 | false | CCC(C)CCCC(CC1CCCC1)CC1CCCC1 | C1COC(CNCC2CCCO2)C1 | 284.444 | 82.176 | 1.9882 | 4 | 0 |
N[C@@H]1[C@H]2C[C@H]1N(S(=O)(=O)c1ccc(Cl)s1)C2 | 400,127,836 | TYBKLMMSMZDLTL-CCGCGBOQSA-N | 278.786 | 1.122 | 0 | 10 | CDAE | null | N[C@@H]1[C@H]2C[C@H]1N(S(=O)(=O)c1ccc(Cl)s1)C2 | true | CC1CCC(C(C)(C)C2CC3CC2C3C)C1 | O=S(=O)(c1cccs1)N1CC2CC1C2 | 278.786 | 63.0912 | 1.1216 | 4 | 1 |
COc1c(C(=O)N2CCCC(=O)C2)csc1C | 2,250,102,495 | ALYRBRHKPAXCBZ-UHFFFAOYSA-N | 253.323 | 1.87 | 0 | 10 | CDAE | null | COc1c(C(=O)N2CCCC(=O)C2)csc1C | true | CCC1C(C)CCC1C(C)C1CCCC(C)C1 | O=C1CCCN(C(=O)c2ccsc2)C1 | 253.323 | 65.7525 | 1.87022 | 4 | 0 |
CCN[C@](CO[C@H]1C[C@@H]2C[C@@H]2C1)(C(N)=O)C(C)C | 2,222,679,157 | GKFLLTVMLRLAPZ-OPDFLTKYSA-N | 254.374 | 1.291 | 0 | 10 | CDAE | null | CCN[C@](CO[C@H]1C[C@@H]2C[C@@H]2C1)(C(N)=O)C(C)C | true | CCCC(CCC1CC2CC2C1)(C(C)C)C(C)C | C1CC2CC2C1 | 254.374 | 71.0111 | 1.2911 | 3 | 2 |
Cn1nccc1[C@@](C)(O)[C@H](N)c1ccc(F)c(F)c1F | 1,920,293,179 | CURHXACLYVODNK-CHWSQXEVSA-N | 285.269 | 1.745 | 0 | 10 | CDAE | null | Cn1nccc1[C@@](C)(O)[C@H](N)c1ccc(F)c(F)c1F | true | CC1CCC(C(C)C(C)(C)C2CCCC2C)C(C)C1C | c1ccc(CCc2ccn[nH]2)cc1 | 285.269 | 66.0232 | 1.7449 | 4 | 2 |
Cc1ncc(CO)c(CNCC[C@H]2CCC[C@H]2O)c1O | 1,913,770,339 | FPJCOHRIKBVHQS-BXUZGUMPSA-N | 280.368 | 1.229 | 0 | 10 | CDAE | null | Cc1ncc(CO)c(CNCC[C@H]2CCC[C@H]2O)c1O | true | CCC1CCC(C)C(C)C1CCCCC1CCCC1C | c1cc(CNCCC2CCCC2)ccn1 | 280.368 | 76.2331 | 1.22862 | 5 | 4 |
CCOC(=O)[C@@H](C)CN(C)[C@@H](CN)C(F)(F)F | 700,514,304 | VVPQCNVOOSUAGA-YUMQZZPRSA-N | 256.268 | 1.007 | 0 | 10 | CDAE | null | CCOC(=O)[C@@H](C)CN(C)[C@@H](CN)C(F)(F)F | true | CCCC(C)C(C)CC(C)C(CC)C(C)(C)C | 256.268 | 57.3244 | 1.007 | 4 | 1 | |
C[C@@]1(C(=O)O)CC(c2cccc3c2OCCCO3)=NO1 | 2,177,743,010 | HMQHPNFWDOPICI-AWEZNQCLSA-N | 277.276 | 1.816 | 0 | 10 | CDAE | null | C[C@@]1(C(=O)O)CC(c2cccc3c2OCCCO3)=NO1 | true | CC(C)C1(C)CCC(C2CCCC3CCCCCC32)C1 | c1cc2c(c(C3=NOCC3)c1)OCCCO2 | 277.276 | 70.3288 | 1.8156 | 5 | 1 |
CCNc1cc(=NC[C@H]2C[C@H](N)C2)[nH]c(C2CC2)n1 | 2,117,264,159 | WEUXQJKYHBXKLS-HOMQSWHASA-N | 261.373 | 1.357 | 0 | 10 | CDAE | null | CCNc1cc(=NC[C@H]2C[C@H](N)C2)[nH]c(C2CC2)n1 | true | CCCC1CC(CCC2CC(C)C2)CC(C2CC2)C1 | c1cc(=NCC2CCC2)[nH]c(C2CC2)n1 | 261.373 | 75.8558 | 1.3569 | 4 | 3 |
Cc1cnn(C)c1N[C@H](C)c1nnc(CO)s1 | 2,214,283,248 | SFHVKLQCMRJIKR-SSDOTTSWSA-N | 253.331 | 1.245 | 0 | 10 | CDAE | null | Cc1cnn(C)c1N[C@H](C)c1nnc(CO)s1 | true | CCC1CCC(C(C)CC2C(C)CCC2C)C1 | c1cc(NCc2nncs2)[nH]n1 | 253.331 | 65.8145 | 1.24542 | 7 | 2 |
CCc1nc(N2CC[C@@H]3C[C@@]3(O)C2)c(CN)cc1C | 2,114,557,014 | IXYWQPPAHRKMEF-IUODEOHRSA-N | 261.369 | 1.372 | 0 | 10 | CDAE | null | CCc1nc(N2CC[C@@H]3C[C@@]3(O)C2)c(CN)cc1C | true | CCC1CC(C2CCC3CC3(C)C2)C(CC)CC1C | c1ccc(N2CCC3CC3C2)nc1 | 261.369 | 76.1302 | 1.37222 | 4 | 2 |
OC[C@@H](Cc1ccccc1)N[C@@H]1CCN2CCC[C@H]12 | 168,019,220 | DIFGLALDSSXCDZ-BZUAXINKSA-N | 260.381 | 1.416 | 0 | 10 | CDAE | null | OC[C@@H](Cc1ccccc1)N[C@@H]1CCN2CCC[C@H]12 | true | CCC(CC1CCCCC1)CC1CCC2CCCC21 | c1ccc(CCNC2CCN3CCCC23)cc1 | 260.381 | 77.1555 | 1.4163 | 3 | 2 |
C[C@@H]1C[C@H](C(=O)N[C@@H](CO)c2ccsc2)CCN1 | 2,055,484,671 | XWCPEYCGRICUKX-FOGDFJRCSA-N | 268.382 | 1.286 | 0 | 10 | CDAE | null | C[C@@H]1C[C@H](C(=O)N[C@@H](CO)c2ccsc2)CCN1 | true | CCC(CC(C)C1CCCC(C)C1)C1CCCC1 | O=C(NCc1ccsc1)C1CCNCC1 | 268.382 | 72.4772 | 1.2858 | 4 | 3 |
COC[C@@](C)(CN(C)[C@@H]1CNC12CCCC2)OC | 2,077,411,217 | BIWDUCXFIMRHCE-CHWSQXEVSA-N | 256.39 | 1.254 | 0 | 10 | CDAE | null | COC[C@@](C)(CN(C)[C@@H]1CNC12CCCC2)OC | true | CCCC(C)(CC)CC(C)C1CCC12CCCC2 | C1CCC2(C1)CCN2 | 256.39 | 72.9097 | 1.2543 | 4 | 1 |
CCc1cnc([C@@H](N)[C@H](O)c2cncc(OC)c2)nc1 | 2,182,610,786 | KZICNANIFNQBQH-QWHCGFSZSA-N | 274.324 | 1.176 | 0 | 10 | CDAE | null | CCc1cnc([C@@H](N)[C@H](O)c2cncc(OC)c2)nc1 | true | CCC1CCC(C(C)C(C)C2CCCC(CC)C2)CC1 | c1cnc(CCc2cccnc2)nc1 | 274.324 | 74.0872 | 1.176 | 6 | 2 |
CN(CC1(CO)CC1)C(=O)c1cc(COC(C)(C)C)on1 | 275,875,031 | PBEDZTMJLRKKQP-UHFFFAOYSA-N | 296.367 | 1.834 | 0 | 10 | CDAE | null | CN(CC1(CO)CC1)C(=O)c1cc(COC(C)(C)C)on1 | true | CCC1(CC(C)C(C)C2CCC(CCC(C)(C)C)C2)CC1 | O=C(NCC1CC1)c1ccon1 | 296.367 | 76.7583 | 1.8342 | 5 | 1 |
CC[C@H](N)C(C)(C)C(=O)N1[C@@H](C)CCC[C@H]1C(=O)O | 2,131,847,522 | YCZNCSNARPFYPB-DCAQKATOSA-N | 270.373 | 1.604 | 0 | 10 | CDAE | null | CC[C@H](N)C(C)(C)C(=O)N1[C@@H](C)CCC[C@H]1C(=O)O | true | CCC(C)C(C)(C)C(C)C1C(C)CCCC1C(C)C | C1CCNCC1 | 270.373 | 73.6302 | 1.6041 | 3 | 2 |
CC[C@@](N)(COC)C(=O)c1cc(OC)c(C)cc1OC | 2,236,788,904 | YDSCBSXEHATBGS-OAHLLOKOSA-N | 281.352 | 1.949 | 0 | 10 | CDAE | null | CC[C@@](N)(COC)C(=O)c1cc(OC)c(C)cc1OC | true | CCCC(C)(CC)C(C)C1CC(CC)C(C)CC1CC | c1ccccc1 | 281.352 | 77.6989 | 1.94882 | 5 | 1 |
C[C@H]1CN(CC(=O)NCC(F)(F)F)CC[C@@H](C)O1 | 661,857,356 | SZCDPOYJBORNAL-BDAKNGLRSA-N | 268.279 | 1.164 | 0 | 10 | CDAE | null | C[C@@H]1CCN(CC(=O)NCC(F)(F)F)C[C@H](C)O1 | false | CC1CCC(CC(C)CCC(C)(C)C)CC(C)C1 | C1CNCCOC1 | 268.279 | 60.1307 | 1.1642 | 3 | 1 |
CC[C@H](C)CNC[C@H](O)CNC(=O)Cc1cccc(F)c1 | 1,379,272,236 | BOXZDNXTPUICOH-WFASDCNBSA-N | 296.386 | 1.481 | 0 | 10 | CDAE | null | CC[C@H](C)CNC[C@H](O)CNC(=O)Cc1cccc(F)c1 | true | CCC(C)CCCC(C)CCC(C)CC1CCCC(C)C1 | c1ccccc1 | 296.386 | 81.4452 | 1.481 | 3 | 3 |
CC1(C)C[C@](CN)([C@@H](O)c2nc(Cl)cs2)CO1 | 2,020,266,687 | YOXHNIRQDXVDRV-GZMMTYOYSA-N | 276.789 | 1.974 | 0 | 10 | CDAE | null | CC1(C)C[C@](CN)([C@@H](O)c2nc(Cl)cs2)CO1 | true | CCC1(C(C)C2CCC(C)C2)CCC(C)(C)C1 | c1csc(CC2CCOC2)n1 | 276.789 | 68.2192 | 1.9739 | 5 | 2 |
CCCN(CC)[C@H]1CC2(CCC2)C[C@](NC)(C(N)=O)C1 | 2,183,523,365 | BGTVEDITEAUMBA-BBRMVZONSA-N | 281.444 | 1.885 | 0 | 10 | CDAE | null | CCCN(CC)[C@H]1CC2(CCC2)C[C@](NC)(C(N)=O)C1 | true | CCCC(CC)C1CC2(CCC2)CC(CC)(C(C)C)C1 | C1CCC2(CC1)CCC2 | 281.444 | 82.4461 | 1.8846 | 3 | 2 |
CC(F)(F)c1ncc(C(=O)N2CC[C@H]2CC(=O)O)s1 | 2,273,629,353 | UMKRBOCVJKOBJV-LURJTMIESA-N | 290.291 | 1.944 | 0 | 10 | CDAE | null | CC(F)(F)c1ncc(C(=O)N2CC[C@H]2CC(=O)O)s1 | true | CC(C)CC1CCC1C(C)C1CCC(C(C)(C)C)C1 | O=C(c1cncs1)N1CCC1 | 290.291 | 63.3763 | 1.944 | 4 | 1 |
Cn1ccnc1CN1CCCC[C@@H]1c1ncccn1 | 1,660,009,291 | SZKZBJBDQGBTQJ-GFCCVEGCSA-N | 257.341 | 1.937 | 0 | 10 | CDAE | null | Cn1ccnc1CN1CCCC[C@@H]1c1ncccn1 | true | CC1CCCC1CC1CCCCC1C1CCCCC1 | c1cnc(C2CCCCN2Cc2ncc[nH]2)nc1 | 257.341 | 72.242 | 1.9373 | 5 | 0 |
CCO[C@@H]1COCC[C@@]1(O)C(=O)CC[C@H]1CCCO1 | 2,091,122,548 | KNNODJVVDXJALP-MRVWCRGKSA-N | 272.341 | 1.071 | 0 | 10 | CDAE | null | CCO[C@@H]1COCC[C@@]1(O)C(=O)CC[C@H]1CCCO1 | true | CCCC1CCCCC1(C)C(C)CCC1CCCC1 | O=C(CCC1CCCO1)C1CCOCC1 | 272.341 | 69.0148 | 1.0712 | 5 | 1 |
CNC1(C)CCN(C(=O)c2cccc(N)c2OC)CC1 | 2,191,716,555 | LWRLRPBNPREZRW-UHFFFAOYSA-N | 277.368 | 1.492 | 0 | 10 | CDAE | null | CNC1(C)CCN(C(=O)c2cccc(N)c2OC)CC1 | true | CCC1C(C)CCCC1C(C)C1CCC(C)(CC)CC1 | O=C(c1ccccc1)N1CCCCC1 | 277.368 | 80.0086 | 1.4915 | 4 | 2 |
CN[C@](CN1CC(C)(C)C(F)(F)C1)(C(=O)O)C1(C)CC1 | 2,194,024,759 | IGBUNASAAOPJNX-CYBMUJFWSA-N | 290.354 | 1.806 | 0 | 10 | CDAE | null | CN[C@](CN1CC(C)(C)C(F)(F)C1)(C(=O)O)C1(C)CC1 | true | CCC(CC1CC(C)(C)C(C)(C)C1)(C(C)C)C1(C)CC1 | C1CCN(CCC2CC2)C1 | 290.354 | 71.9355 | 1.8064 | 3 | 2 |
Cc1csc(CNCCCNC(=O)N(C)C)n1 | 1,951,294,893 | UKUSMWAUCRYCEI-UHFFFAOYSA-N | 256.375 | 1.202 | 0 | 10 | CDAE | null | Cc1csc(CNCCCNC(=O)N(C)C)n1 | true | CC1CCC(CCCCCCC(C)C(C)C)C1 | c1cscn1 | 256.375 | 70.2604 | 1.20242 | 4 | 2 |
O=C(C1CCC2(CC1)CC2)N1CCO[C@@H]2C[C@@H](O)C[C@@H]21 | 2,185,338,606 | XJVSXRDKTFTGFE-MELADBBJSA-N | 279.38 | 1.708 | 0 | 10 | CDAE | null | O=C(C1CCC2(CC1)CC2)N1CCO[C@@H]2C[C@@H](O)C[C@@H]21 | true | CC1CC2CCCC(C(C)C3CCC4(CC3)CC4)C2C1 | O=C(C1CCC2(CC1)CC2)N1CCOC2CCCC21 | 279.38 | 74.1068 | 1.7075 | 3 | 1 |
CCCn1ncnc1CN1CCn2nc(C)cc2C1 | 1,963,253,791 | ORDRWUCTPFCKLP-UHFFFAOYSA-N | 260.345 | 1.209 | 0 | 10 | CDAE | null | CCCn1ncnc1CN1CCn2nc(C)cc2C1 | true | CCCC1CCCC1CC1CCC2CC(C)CC2C1 | c1n[nH]c(CN2CCn3nccc3C2)n1 | 260.345 | 71.391 | 1.20882 | 6 | 0 |
CC1(C)CC2(CN(S(=O)(=O)[C@@H]3CCCCC3=O)C2)C1 | 1,917,151,810 | URBGEQBSFLDODM-GFCCVEGCSA-N | 285.409 | 1.95 | 0 | 10 | CDAE | null | CC1(C)CC2(CN(S(=O)(=O)[C@@H]3CCCCC3=O)C2)C1 | true | CC1CCCCC1C(C)(C)C1CC2(C1)CC(C)(C)C2 | O=C1CCCCC1S(=O)(=O)N1CC2(CCC2)C1 | 285.409 | 73.2038 | 1.9499 | 3 | 0 |
COC[C@H](O)CNC(=O)[C@@H]1[C@@H]2CCc3ccccc3[C@H]21 | 227,442,810 | XNLKNNQNYYRKEW-NMFUWQPSSA-N | 275.348 | 1.086 | 0 | 10 | CDAE | null | COC[C@H](O)CNC(=O)[C@@H]1[C@@H]2CCc3ccccc3[C@H]21 | true | CCCC(C)CCC(C)C1C2CCC3CCCCC3C21 | c1ccc2c(c1)CCC1CC21 | 275.348 | 75.3765 | 1.0859 | 3 | 2 |
CC(C)c1ncc(N)c(C(=O)N2CCC[C@H](CO)C2)n1 | 50,693,178 | TWKCVEGUIOLYJP-JTQLQIEISA-N | 278.356 | 1.027 | 0 | 10 | CDAE | null | CC(C)c1ncc(N)c(C(=O)N2CCC[C@H](CO)C2)n1 | true | CCC1CCCC(C(C)C2CC(C(C)C)CCC2C)C1 | O=C(c1ccncn1)N1CCCCC1 | 278.356 | 76.2467 | 1.0267 | 5 | 2 |
CN[C@H]1CCCN(C(=O)c2cc(N)cc(F)c2)CC1 | 2,340,135,121 | IFOBMWPSVBYGHT-ZDUSSCGKSA-N | 265.332 | 1.622 | 0 | 10 | CDAE | null | CN[C@H]1CCCN(C(=O)c2cc(N)cc(F)c2)CC1 | true | CCC1CCCC(C(C)C2CC(C)CC(C)C2)CC1 | O=C(c1ccccc1)N1CCCCCC1 | 265.332 | 73.4146 | 1.622 | 3 | 2 |
C[C@@H](N[C@@H]1CCCC[C@H]1O)[C@@H]1CCCS(=O)(=O)C1 | 2,029,398,354 | MZNKAZJMLBQTPE-FDYHWXHSSA-N | 275.414 | 1.093 | 0 | 10 | CDAE | null | C[C@@H](N[C@@H]1CCCC[C@H]1O)[C@@H]1CCCS(=O)(=O)C1 | true | CC1CCCCC1CC(C)C1CCCC(C)(C)C1 | O=S1(=O)CCCC(CNC2CCCCC2)C1 | 275.414 | 72.2383 | 1.0928 | 4 | 2 |
CCOc1ncc([C@H](O)C(=O)CC[C@H]2CCOC2)s1 | 2,231,279,936 | UVSLGZILBBUCCP-JOYOIKCWSA-N | 285.365 | 1.961 | 0 | 10 | CDAE | null | CCOc1ncc([C@H](O)C(=O)CC[C@H]2CCOC2)s1 | true | CCCC1CCC(C(C)C(C)CCC2CCCC2)C1 | O=C(CCC1CCOC1)Cc1cncs1 | 285.365 | 71.4098 | 1.961 | 6 | 1 |
Cn1c(Cl)cnc1CNCc1cncc(CN)c1 | 2,032,565,725 | JUZURXRWWZWKFX-UHFFFAOYSA-N | 265.748 | 1.217 | 0 | 10 | CDAE | null | Cn1c(Cl)cnc1CNCc1cncc(CN)c1 | true | CCC1CCCC(CCCC2CCC(C)C2C)C1 | c1cncc(CNCc2ncc[nH]2)c1 | 265.748 | 70.8901 | 1.217 | 5 | 2 |
CC(C)CNC[C@@H](C)CN1C[C@H]2[C@H]3CC[C@@H](O3)[C@H]2C1 | 718,144,760 | BVIWIULGMVRQEC-IBEHDNSVSA-N | 266.429 | 1.977 | 0 | 10 | CDAE | null | CC(C)CNC[C@@H](C)CN1C[C@@H]2[C@H](C1)[C@H]1CC[C@H]2O1 | false | CC(C)CCCC(C)CC1CC2C3CCC(C3)C2C1 | C1CC2OC1C1CNCC21 | 266.429 | 78.1867 | 1.9773 | 3 | 1 |
CCOc1ccccc1NS(=O)(=O)[C@H](CC)CN | 88,471,961 | UOUGOWASXLQVCF-SNVBAGLBSA-N | 272.37 | 1.564 | 0 | 10 | CDAE | null | CCOc1ccccc1NS(=O)(=O)[C@H](CC)CN | true | CCCC1CCCCC1CC(C)(C)C(CC)CC | c1ccccc1 | 272.37 | 73.2869 | 1.5643 | 4 | 2 |
CO[C@H]1CN(Cc2ccc(C)c(F)c2F)C[C@H]1C(=O)O | 2,289,702,905 | DLLKBPIZVPQHGU-MNOVXSKESA-N | 285.29 | 1.805 | 0 | 10 | CDAE | null | CO[C@H]1CN(Cc2ccc(C)c(F)c2F)C[C@H]1C(=O)O | true | CCC1CC(CC2CCC(C)C(C)C2C)CC1C(C)C | c1ccc(CN2CCCC2)cc1 | 285.29 | 68.2948 | 1.80462 | 3 | 1 |
CN(C[C@@H](N)CCCN)[C@H]1CCC[C@H]2CC[C@H]1O2 | 2,256,587,307 | WSJLRCFRWGAHKE-XDQVBPFNSA-N | 255.406 | 1.085 | 0 | 10 | CDAE | null | CN(C[C@@H](N)CCCN)[C@H]1CCC[C@H]2CC[C@H]1O2 | true | CCCCC(C)CC(C)C1CCCC2CCC1C2 | C1CCC2CCC(C1)O2 | 255.406 | 74.4278 | 1.0845 | 4 | 2 |
N[C@H](C(=O)NC[C@@H]1CCCCS1)C1CC(F)(F)C1 | 2,035,175,130 | YWQDIYJTGJWWDK-UWVGGRQHSA-N | 278.368 | 1.761 | 0 | 10 | CDAE | null | N[C@H](C(=O)NC[C@@H]1CCCCS1)C1CC(F)(F)C1 | true | CC(CCC1CCCCC1)C(C)C1CC(C)(C)C1 | O=C(CC1CCC1)NCC1CCCCS1 | 278.368 | 68.7531 | 1.7609 | 3 | 2 |
Oc1nnc(O)n1CC[C@@H]1CCN[C@@H](C(F)(F)F)C1 | 2,337,597,086 | PGFGSFWZSXHIEL-NKWVEPMBSA-N | 280.25 | 1.01 | 0 | 10 | CDAE | null | Oc1nnc(O)n1CC[C@@H]1CCN[C@@H](C(F)(F)F)C1 | true | CC1CCC(C)C1CCC1CCCC(C(C)(C)C)C1 | c1nncn1CCC1CCNCC1 | 280.25 | 58.5383 | 1.0099 | 6 | 3 |
CC1(C)CCN(CCOC[C@H]2CCCO2)[C@H](C(=O)O)C1 | 2,154,415,068 | CUDXWHMYFPWPNE-OLZOCXBDSA-N | 285.384 | 1.757 | 0 | 10 | CDAE | null | CC1(C)CCN(CCOC[C@H]2CCCO2)[C@H](C(=O)O)C1 | true | CC(C)C1CC(C)(C)CCC1CCCCC1CCCC1 | C1CCN(CCOCC2CCCO2)CC1 | 285.384 | 75.8048 | 1.7572 | 4 | 1 |
CC(C)NCc1cnn(C)c1N(C)[C@@H]1COCC[C@H]1C | 2,152,552,291 | MGMCFCLXMJSISY-TZMCWYRMSA-N | 280.416 | 1.779 | 0 | 10 | CDAE | null | CC(C)NCc1cnn(C)c1N(C)[C@@H]1COCC[C@H]1C | true | CC(C)CCC1CCC(C)C1C(C)C1CCCCC1C | c1cc(NC2CCCOC2)[nH]n1 | 280.416 | 81.9747 | 1.7793 | 5 | 1 |
CN(C)CC1(CNC[C@@H]2CCNC[C@@H]2F)CCC1 | 2,046,075,273 | SHDLMWWILUAWGW-STQMWFEESA-N | 257.397 | 1.256 | 0 | 10 | CDAE | null | CN(C)CC1(CNC[C@@H]2CCNC[C@@H]2F)CCC1 | true | CC(C)CC1(CCCC2CCCCC2C)CCC1 | C1CC(CNCC2CCNCC2)C1 | 257.397 | 73.5804 | 1.2555 | 3 | 2 |
C[C@H](NC(=O)N1CCCc2c(N)cccc21)C(=O)O | 2,100,782,168 | UIULQCMJIUGCJW-QMMMGPOBSA-N | 263.297 | 1.204 | 0 | 10 | CDAE | null | C[C@H](NC(=O)N1CCCc2c(N)cccc21)C(=O)O | true | CC(C)C(C)CC(C)C1CCCC2C(C)CCCC21 | c1ccc2c(c1)CCCN2 | 263.297 | 72.1509 | 1.2041 | 3 | 3 |
N[C@H]1CC[C@@]1(Sc1ccc(Cl)cn1)C(=O)O | 1,904,838,616 | UFBOAUZPYUQMQR-XVKPBYJWSA-N | 258.73 | 1.772 | 0 | 10 | CDAE | null | N[C@H]1CC[C@@]1(Sc1ccc(Cl)cn1)C(=O)O | true | CC1CCC(CC2(C(C)C)CCC2C)CC1 | c1ccc(SC2CCC2)nc1 | 258.73 | 62.6802 | 1.7716 | 4 | 2 |
C[C@@H](CNC(=O)C1(N)CC(C)(C)C1)CC1(C)OCCO1 | 1,945,313,994 | UWZQSTIZNXHADP-LLVKDONJSA-N | 284.4 | 1.409 | 0 | 10 | CDAE | null | C[C@@H](CNC(=O)C1(N)CC(C)(C)C1)CC1(C)OCCO1 | true | CC(CCC(C)C1(C)CC(C)(C)C1)CC1(C)CCCC1 | O=C(NCCCC1OCCO1)C1CCC1 | 284.4 | 77.0331 | 1.4093 | 4 | 2 |
Cc1cn(C)c([C@](C)(OCCN)[C@@H]2C[C@@H]3CCO[C@@H]32)n1 | 2,294,284,377 | NMNYISYGIGDIEN-SFDCQRBFSA-N | 279.384 | 1.344 | 0 | 10 | CDAE | null | Cc1cn(C)c([C@](C)(OCCN)[C@@H]2C[C@@H]3CCO[C@@H]32)n1 | true | CCCCC(C)(C1CC(C)CC1C)C1CC2CCCC21 | c1c[nH]c(CC2CC3CCOC32)n1 | 279.384 | 76.2574 | 1.34402 | 5 | 1 |
C[C@@H]1CC[C@@H](NC(=O)N[C@@H](C(=O)O)C(C)(C)F)CS1 | 2,117,564,347 | OIPHWWVWIHSKAG-HLTSFMKQSA-N | 292.376 | 1.771 | 0 | 10 | CDAE | null | C[C@@H]1CC[C@@H](NC(=O)N[C@@H](C(=O)O)C(C)(C)F)CS1 | true | CC1CCC(CC(C)CC(C(C)C)C(C)(C)C)CC1 | C1CCSCC1 | 292.376 | 73.2202 | 1.771 | 3 | 3 |
Cc1cc(C)c(C(N)=S)c(N2C[C@@H]3[C@H](CO)[C@@H]3C2)n1 | 2,125,590,706 | PWGIUXHQXRCJJS-JGPRNRPPSA-N | 277.393 | 1.007 | 0 | 10 | CDAE | null | Cc1cc(C)c(C(N)=S)c(N2C[C@@H]3[C@H](CO)[C@@H]3C2)n1 | true | CCC1C2CC(C3CC(C)CC(C)C3C(C)C)CC12 | c1ccc(N2CC3CC3C2)nc1 | 277.393 | 79.3672 | 1.00714 | 4 | 2 |
C[C@@H](NC(=O)NC[C@@](C)(O)C(=O)O)C1CC2(CCC2)C1 | 2,161,783,968 | GFZXBPBUHAEHPY-NOZJJQNGSA-N | 284.356 | 1.09 | 0 | 10 | CDAE | null | C[C@@H](NC(=O)NC[C@@](C)(O)C(=O)O)C1CC2(CCC2)C1 | true | CC(CCC(C)(C)C(C)C)CC(C)C1CC2(CCC2)C1 | C1CC2(C1)CCC2 | 284.356 | 73.264 | 1.09 | 3 | 4 |
CN1CCN([C@@H]2CCN(C[C@@H](N)c3cccs3)C2)CC1 | 2,154,003,150 | KFIXRSGWWQKRSE-ZIAGYGMSSA-N | 294.468 | 1.07 | 0 | 10 | CDAE | null | CN1CCN([C@@H]2CCN(C[C@@H](N)c3cccs3)C2)CC1 | true | CC1CCC(C2CCC(CC(C)C3CCCC3)C2)CC1 | c1csc(CCN2CCC(N3CCNCC3)C2)c1 | 294.468 | 85.1624 | 1.0696 | 5 | 1 |
CC[C@@H](NC(=O)N1CC[C@H]2C[C@]1(C(=O)O)C2)C(F)F | 1,877,466,110 | CMTOOPJYMMDLBW-RWYTXXIDSA-N | 276.283 | 1.679 | 0 | 10 | CDAE | null | CC[C@@H](NC(=O)N1CC[C@H]2C[C@]1(C(=O)O)C2)C(F)F | true | CCC(CC(C)C1CCC2CC1(C(C)C)C2)C(C)C | C1CC2CC(C2)N1 | 276.283 | 63.0285 | 1.6788 | 2 | 2 |
CC(C)CO[C@@H]1C(=O)C[C@@H]1OC[C@@H]1COCCCO1 | 2,109,260,264 | VLPDYIJNNORKPT-FPMFFAJLSA-N | 272.341 | 1.191 | 0 | 10 | CDAE | null | CC(C)CO[C@@H]1C(=O)C[C@@H]1OC[C@@H]1COCCCO1 | true | CC(C)CCC1C(C)CC1CCC1CCCCCC1 | O=C1CC(OCC2COCCCO2)C1 | 272.341 | 69.118 | 1.1911 | 5 | 0 |
CC[C@](N[C@@H](CCO)COC)(C(=O)O)[C@H]1CC1(C)C | 2,349,855,118 | MAJRJKFZIKSPMS-COPLHBTASA-N | 273.373 | 1.253 | 0 | 10 | CDAE | null | CC[C@](N[C@@H](CCO)COC)(C(=O)O)[C@H]1CC1(C)C | true | CCCC(CCC)CC(CC)(C(C)C)C1CC1(C)C | C1CC1 | 273.373 | 73.0483 | 1.2529 | 4 | 3 |
CN[C@@H](c1cnsc1COC)C1(O)CC(SC)C1 | 2,034,206,223 | MGNOUPGCCJWCKG-HBWJCNCUSA-N | 288.438 | 1.807 | 0 | 10 | CDAE | null | CN[C@@H](c1cnsc1COC)C1(O)CC(SC)C1 | true | CCCC1CCCC1C(CC)C1(C)CC(CC)C1 | c1nscc1CC1CCC1 | 288.438 | 76.1145 | 1.8065 | 6 | 2 |
C[C@H]1OCCN[C@@H]1C(=O)[C@@H]1CCCc2cccnc21 | 2,103,497,856 | OJLGZQLNYLYNGX-RTXFEEFZSA-N | 260.337 | 1.448 | 0 | 10 | CDAE | null | C[C@H]1OCCN[C@@H]1C(=O)[C@@H]1CCCc2cccnc21 | true | CC1CCCCC1C(C)C1CCCC2CCCCC21 | O=C(C1COCCN1)C1CCCc2cccnc21 | 260.337 | 72.1277 | 1.4475 | 4 | 1 |
NC[C@H]1CCC[C@H](CNc2ccnc(C(N)=O)c2)C1 | 311,591,158 | ATKQIOWQNHXNKN-QWRGUYRKSA-N | 262.357 | 1.358 | 0 | 10 | CDAE | null | NC[C@H]1CCC[C@H](CNc2ccnc(C(N)=O)c2)C1 | true | CCC1CCCC(CCC2CCCC(C(C)C)C2)C1 | c1cc(NCC2CCCCC2)ccn1 | 262.357 | 75.747 | 1.3575 | 4 | 3 |
C[C@@]1(O)CON(C(=O)c2cc(Cl)nc(Cl)c2)C1 | 1,944,758,898 | URGHSKGOBOEFEE-JTQLQIEISA-N | 277.107 | 1.527 | 0 | 10 | CDAE | null | C[C@@]1(O)CON(C(=O)c2cc(Cl)nc(Cl)c2)C1 | true | CC1CC(C)CC(C(C)C2CCC(C)(C)C2)C1 | O=C(c1ccncc1)N1CCCO1 | 277.107 | 61.8693 | 1.5268 | 4 | 1 |
CNC1CC(C(=O)N[C@@H](C)Cc2ccncc2C)C1 | 2,340,605,016 | BIJPZNDIGJNQAC-XGNXJENSSA-N | 261.369 | 1.435 | 0 | 10 | CDAE | null | CNC1CC(C(=O)N[C@@H](C)Cc2ccncc2C)C1 | true | CCC1CC(C(C)CC(C)CC2CCCCC2C)C1 | O=C(NCCc1ccncc1)C1CCC1 | 261.369 | 75.8544 | 1.43522 | 3 | 2 |
CCO[C@H](CNC[C@H]1CCC[C@H](CN)O1)C1CC1 | 2,073,598,152 | MEEPHVFUOJWIOS-MGPQQGTHSA-N | 256.39 | 1.288 | 0 | 10 | CDAE | null | CCO[C@H](CNC[C@H]1CCC[C@H](CN)O1)C1CC1 | true | CCCC(CCCC1CCCC(CC)C1)C1CC1 | C1CCC(CNCCC2CC2)OC1 | 256.39 | 72.5741 | 1.2875 | 4 | 2 |
CSC[C@@](C)(CN)N1CCOC[C@@H]1C(C)(C)C | 2,017,108,432 | UJSDAZUFDATQLL-DGCLKSJQSA-N | 260.447 | 1.814 | 0 | 10 | CDAE | null | CSC[C@@](C)(CN)N1CCOC[C@@H]1C(C)(C)C | true | CCCC(C)(CC)C1CCCCC1C(C)(C)C | C1COCCN1 | 260.447 | 76.6094 | 1.8137 | 4 | 1 |
C[C@H](NC(=O)N1CC[C@H](C(=O)O)C1)[C@H]1CC1(C)C | 397,665,888 | IBDFBXPAKVFBOW-LPEHRKFASA-N | 254.33 | 1.537 | 0 | 10 | CDAE | null | C[C@H](NC(=O)N1CC[C@H](C(=O)O)C1)[C@H]1CC1(C)C | true | CC(C)C1CCC(C(C)CC(C)C2CC2(C)C)C1 | O=C(NCC1CC1)N1CCCC1 | 254.33 | 67.1975 | 1.5371 | 2 | 2 |
O=C(CC1CCOCC1)N1CC2(CCCC2)C[C@@H]1CO | 1,965,445,013 | NSEYIBDINJBTKP-CQSZACIVSA-N | 281.396 | 1.957 | 0 | 10 | CDAE | null | O=C(CC1CCOCC1)N1CC2(CCCC2)C[C@@H]1CO | true | CCC1CC2(CCCC2)CC1C(C)CC1CCCCC1 | O=C(CC1CCOCC1)N1CCC2(CCCC2)C1 | 281.396 | 76.2648 | 1.9567 | 3 | 1 |
CC[C@@H]1CCC[C@H](NC(=O)[C@H](CN)[C@@H]2CCOC2)C1 | 1,966,977,954 | BMBVHLLHBWDQGJ-YIYPIFLZSA-N | 268.401 | 1.683 | 0 | 10 | CDAE | null | CC[C@@H]1CCC[C@H](NC(=O)[C@H](CN)[C@@H]2CCOC2)C1 | true | CCC1CCCC(CC(C)C(CC)C2CCCC2)C1 | O=C(CC1CCOC1)NC1CCCCC1 | 268.401 | 75.6501 | 1.6828 | 3 | 2 |
CC(C)[C@@H]1NCC[C@@H]1CNC1C[C@H]2COC[C@@H]2C1 | 2,253,729,425 | JMGJIWSVMULQAB-OSFYFWSMSA-N | 252.402 | 1.635 | 0 | 10 | CDAE | null | CC(C)[C@@H]1NCC[C@@H]1CNC1C[C@H]2COC[C@@H]2C1 | true | CC(C)C1CCCC1CCC1CC2CCCC2C1 | C1CC(CNC2CC3COCC3C2)CN1 | 252.402 | 73.5594 | 1.6351 | 3 | 2 |
CS(=O)(=O)c1cccc(NC(=O)C[C@H]2CCCCN2)c1 | 694,474,615 | AUYLCHUAECEGNS-LLVKDONJSA-N | 296.392 | 1.561 | 0 | 10 | CDAE | null | CS(=O)(=O)c1cccc(NC(=O)C[C@H]2CCCCN2)c1 | true | CC(CC1CCCCC1)CC1CCCC(C(C)(C)C)C1 | O=C(CC1CCCCN1)Nc1ccccc1 | 296.392 | 78.4402 | 1.5608 | 4 | 2 |
COc1cccc(O)c1C(=O)N1C[C@H]2COC[C@H]1C2 | 2,271,348,887 | UQILDHVJACGUEG-VHSXEESVSA-N | 263.293 | 1.262 | 0 | 10 | CDAE | null | COc1cccc(O)c1C(=O)N1C[C@H]2COC[C@H]1C2 | true | CCC1CCCC(C)C1C(C)C1CC2CCCC1C2 | O=C(c1ccccc1)N1CC2COCC1C2 | 263.293 | 68.4093 | 1.2617 | 4 | 1 |
CC(C)Cc1noc(CC2(N)CCN(C)CC2)n1 | 686,769,670 | JTPWXLDHTDINKX-UHFFFAOYSA-N | 252.362 | 1.234 | 0 | 10 | CDAE | null | CC(C)Cc1noc(CC2(N)CCN(C)CC2)n1 | true | CC(C)CC1CCC(CC2(C)CCC(C)CC2)C1 | c1noc(CC2CCNCC2)n1 | 252.362 | 70.1934 | 1.2337 | 5 | 1 |
CCN(CC)[C@H](C)CO[C@H]1C[C@H]2CC[C@@H](N2)[C@@H]1F | 2,070,554,848 | ZMNQUWCFYKOXDA-POQQGIQPSA-N | 258.381 | 1.964 | 0 | 10 | CDAE | null | CCN(CC)[C@H](C)CO[C@H]1C[C@H]2CC[C@@H](N2)[C@@H]1F | true | CCC(CC)C(C)CCC1CC2CCC(C2)C1C | C1CC2CCC(C1)N2 | 258.381 | 71.5817 | 1.9643 | 3 | 1 |
CCC[C@@H]1C[C@](O)([C@@H](N)c2nccn2C)CCO1 | 2,030,909,138 | JJGPFABKEGYRAW-MDZLAQPJSA-N | 253.346 | 1.13 | 0 | 10 | CDAE | null | CCC[C@@H]1C[C@](O)([C@@H](N)c2nccn2C)CCO1 | true | CCCC1CCCC(C)(C(C)C2CCCC2C)C1 | c1c[nH]c(CC2CCOCC2)n1 | 253.346 | 68.9682 | 1.1301 | 5 | 2 |
C[C@H](c1ccc(C(=O)O)o1)N1C[C@@H]2C(N(C)C)[C@H]2C1 | 384,940,068 | QSOHAFDXLKBPBW-UTLUCORTSA-N | 264.325 | 1.531 | 0 | 10 | CDAE | null | C[C@H](c1ccc(C(=O)O)o1)N1C[C@@H]2C(N(C)C)[C@H]2C1 | true | CC(C)C1CCC(C(C)C2CC3C(C2)C3C(C)C)C1 | c1coc(CN2CC3CC3C2)c1 | 264.325 | 70.1103 | 1.5306 | 4 | 1 |
CCc1nn(C)c([C@H](O)[C@@H](N)c2cn(C)c(C)n2)c1Cl | 2,284,551,627 | IGEDCKUCRSCJGH-WCQYABFASA-N | 297.79 | 1.411 | 0 | 10 | CDAE | null | CCc1nn(C)c([C@H](O)[C@@H](N)c2cn(C)c(C)n2)c1Cl | true | CCC1CC(C)C(C(C)C(C)C2CC(C)C(C)C2)C1C | c1cc(CCc2c[nH]cn2)[nH]n1 | 297.79 | 77.4292 | 1.41122 | 6 | 2 |
CN[C@H](c1c[nH]c2ccccc12)[C@H](O)c1cn[nH]c1 | 2,091,642,580 | VXQDZLYBCYMCKA-ZIAGYGMSSA-N | 256.309 | 1.885 | 0 | 10 | CDAE | null | CN[C@H](c1c[nH]c2ccccc12)[C@H](O)c1cn[nH]c1 | true | CCC(C(C)C1CCCC1)C1CCC2CCCCC21 | c1ccc2c(CCc3cn[nH]c3)c[nH]c2c1 | 256.309 | 73.6469 | 1.8851 | 3 | 4 |
CCC(CC)[C@@H](O)CNC(=O)CN1CC[C@@H](C)C1 | 572,026,279 | XTVDQKCXPNSFFP-YPMHNXCESA-N | 256.39 | 1.242 | 0 | 10 | CDAE | null | CCC(CC)[C@@H](O)CNC(=O)CN1CC[C@@H](C)C1 | true | CCC(CC)C(C)CCC(C)CC1CCC(C)C1 | C1CCNC1 | 256.39 | 73.3095 | 1.2415 | 3 | 2 |
C[C@@H]1CCCN[C@@H]1C(=O)N[C@H]1CCC[C@H](CC(=O)O)C1 | 2,169,383,552 | FANMEXVBOSMQCQ-UHXUPSOCSA-N | 282.384 | 1.524 | 0 | 10 | CDAE | null | C[C@@H]1CCCN[C@@H]1C(=O)N[C@H]1CCC[C@H](CC(=O)O)C1 | true | CC(C)CC1CCCC(CC(C)C2CCCCC2C)C1 | O=C(NC1CCCCC1)C1CCCCN1 | 282.384 | 76.3302 | 1.5242 | 3 | 3 |
CO[C@H]1CC[C@@](C(=O)O)(N2C[C@@H]3CCCC[C@@H]32)C1 | 2,323,197,966 | VFHZOEDVAMPUTG-ZJQBRPOHSA-N | 253.342 | 1.883 | 0 | 10 | CDAE | null | CO[C@H]1CC[C@@](C(=O)O)(N2C[C@@H]3CCCC[C@@H]32)C1 | true | CCC1CCC(C(C)C)(C2CC3CCCCC32)C1 | C1CCC2C(C1)CN2C1CCCC1 | 253.342 | 67.4668 | 1.8831 | 3 | 1 |
COc1cc(C)c(NC(=O)CCS(C)(=O)=O)cc1C | 278,415,594 | OGNOMXKQMNCBEW-UHFFFAOYSA-N | 285.365 | 1.685 | 0 | 10 | CDAE | null | COc1cc(C)c(NC(=O)CCS(C)(=O)=O)cc1C | true | CCC1CC(C)C(CC(C)CCC(C)(C)C)CC1C | c1ccccc1 | 285.365 | 75.4255 | 1.68524 | 4 | 1 |
O=C(OC[C@H]1COCCO1)[C@H]1CCc2ccccc2O1 | 840,653,216 | RCYUXRDGOOOQBM-TZMCWYRMSA-N | 278.304 | 1.339 | 0 | 10 | CDAE | null | O=C(OC[C@H]1COCCO1)[C@H]1CCc2ccccc2O1 | true | CC(CCC1CCCCC1)C1CCC2CCCCC2C1 | O=C(OCC1COCCO1)C1CCc2ccccc2O1 | 278.304 | 70.697 | 1.3388 | 5 | 0 |
CCn1nccc1/C=C\C(=O)N1C[C@@H]2CCCN2C[C@H]1C | 255,361,709 | YCVIBNJHKNOKJY-QEAXDZPNSA-N | 288.395 | 1.611 | 0 | 10 | CDAE | null | CCn1nccc1/C=C\C(=O)N1C[C@@H]2CCCN2C[C@H]1C | true | CCC1CCCC1CCC(C)C1CC2CCCC2CC1C | O=C(C=Cc1ccn[nH]1)N1CCN2CCCC2C1 | 288.395 | 82.705 | 1.6113 | 4 | 0 |
C[C@H](c1cncs1)N(C)C(=O)[C@]12C[C@@H](N)[C@@H]1C2 | 1,998,085,806 | KCQCPKRJRMPDOZ-JXVAYASWSA-N | 251.355 | 1.4 | 0 | 10 | CDAE | null | C[C@H](c1cncs1)N(C)C(=O)[C@]12C[C@@H](N)[C@@H]1C2 | true | CC1CC2(C(C)C(C)C(C)C3CCCC3)CC12 | O=C(NCc1cncs1)C12CCC1C2 | 251.355 | 66.4314 | 1.3998 | 4 | 1 |
CCOC[C@@H](C)NC(=O)c1cnc(Br)cn1 | 2,208,463,975 | OHBHQIOHMIIPQG-SSDOTTSWSA-N | 288.145 | 1.394 | 0 | 10 | CDAE | null | CCOC[C@@H](C)NC(=O)c1cnc(Br)cn1 | true | CCCCC(C)CC(C)C1CCC(C)CC1 | c1cnccn1 | 288.145 | 63.1532 | 1.3939 | 4 | 1 |
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