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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CCCNC[C@H]1C[C@H](S(=O)(=O)Nc2cnccc2C)C1 | 723,274,628 | HSFTTWZYIVEMQN-JOCQHMNTSA-N | 297.424 | 1.91 | 0 | 10 | CDAE | null | CCCNC[C@H]1C[C@H](S(=O)(=O)Nc2cnccc2C)C1 | true | CCCCCC1CC(C(C)(C)CC2CCCCC2C)C1 | O=S(=O)(Nc1cccnc1)C1CCC1 | 297.424 | 81.1892 | 1.90992 | 4 | 2 |
CC(C)c1nc(C(=O)NC[C@]2(C)CSCCO2)n[nH]1 | 2,136,547,975 | NPHNQFMWKXXTMB-GFCCVEGCSA-N | 284.385 | 1.18 | 0 | 10 | CDAE | null | CC(C)c1nc(C(=O)NC[C@]2(C)CSCCO2)n[nH]1 | true | CC(C)C1CCC(C(C)CCC2(C)CCCCC2)C1 | O=C(NCC1CSCCO1)c1nc[nH]n1 | 284.385 | 74.4869 | 1.18 | 5 | 2 |
CN(Cc1cscn1)C[C@@H]1C[C@H]2C[C@H]1C[C@H]2N | 1,946,285,850 | ZNPIAVXAJFSCQM-SRRSOLGSSA-N | 251.399 | 1.948 | 0 | 10 | CDAE | null | CN(Cc1cscn1)C[C@@H]1C[C@H]2C[C@H]1C[C@H]2N | true | CC(CC1CCCC1)CC1CC2CC1CC2C | c1nc(CNCC2CC3CCC2C3)cs1 | 251.399 | 70.7444 | 1.9483 | 4 | 1 |
COCc1ccc([C@@H](CN)N2C[C@H]3C[C@H]3C2)s1 | 2,307,271,087 | HWZOAWGSRYKRQV-JFGNBEQYSA-N | 252.383 | 1.846 | 0 | 10 | CDAE | null | COCc1ccc([C@@H](CN)N2C[C@H]3C[C@H]3C2)s1 | true | CCCC1CCC(C(CC)C2CC3CC3C2)C1 | c1csc(CN2CC3CC3C2)c1 | 252.383 | 69.9974 | 1.846 | 4 | 1 |
CCCN=c1cc[nH]cc1C(=O)NCC[C@H](C)N(C)C | 700,419,473 | NRMVZMMUXFXVBA-LBPRGKRZSA-N | 278.4 | 1.395 | 0 | 10 | CDAE | null | CCCN=c1cc[nH]cc1C(=O)NCC[C@H](C)N(C)C | true | CCCCC1CCCCC1C(C)CCCC(C)C(C)C | N=c1cc[nH]cc1 | 278.4 | 81.6129 | 1.3954 | 3 | 2 |
Cc1cncc(CNc2ccc(S(N)(=O)=O)cc2F)c1 | 1,922,868,390 | IJJJZXBAFINQAG-UHFFFAOYSA-N | 295.339 | 1.789 | 0 | 10 | CDAE | null | Cc1cncc(CNc2ccc(S(N)(=O)=O)cc2F)c1 | true | CC1CCCC(CCC2CCC(C(C)(C)C)CC2C)C1 | c1ccc(NCc2cccnc2)cc1 | 295.339 | 74.0739 | 1.78862 | 4 | 2 |
O=C(N[C@H]1C[C@@H]([C@H](F)CO)C1)C1CCSCC1 | 2,021,781,232 | JHPAVIDHCMMZLY-OUAUKWLOSA-N | 261.362 | 1.355 | 0 | 10 | CDAE | null | O=C(N[C@H]1C[C@@H]([C@H](F)CO)C1)C1CCSCC1 | true | CCC(C)C1CC(CC(C)C2CCCCC2)C1 | O=C(NC1CCC1)C1CCSCC1 | 261.362 | 66.6855 | 1.3548 | 3 | 2 |
Cc1ccc(CN2C[C@@H](CC(=O)O)NC[C@@H]2C)cc1 | 216,808,603 | FILKHSZLHRUCIK-GXTWGEPZSA-N | 262.353 | 1.632 | 0 | 10 | CDAE | null | Cc1ccc(CN2C[C@@H](CC(=O)O)NC[C@@H]2C)cc1 | true | CC(C)CC1CCC(C)C(CC2CCC(C)CC2)C1 | c1ccc(CN2CCNCC2)cc1 | 262.353 | 75.0945 | 1.63202 | 3 | 2 |
CCN[C@@H](CN1CCN(C(=O)CC)CC1)[C@@H]1CC1(C)C | 2,203,600,883 | UHEVNFXLDYDZGA-KBPBESRZSA-N | 281.444 | 1.565 | 0 | 10 | CDAE | null | CCN[C@@H](CN1CCN(C(=O)CC)CC1)[C@@H]1CC1(C)C | true | CCCC(CC1CCC(C(C)CC)CC1)C1CC1(C)C | C1CN(CCC2CC2)CCN1 | 281.444 | 82.6637 | 1.5648 | 3 | 1 |
CC(C)(O)COC1(CN)CCN(Cc2ccccc2)CC1 | 1,884,338,398 | JSQXHPFTCWTDAP-UHFFFAOYSA-N | 292.423 | 1.767 | 0 | 10 | CDAE | null | CC(C)(O)COC1(CN)CCN(Cc2ccccc2)CC1 | true | CCC1(CCC(C)(C)C)CCC(CC2CCCCC2)CC1 | c1ccc(CN2CCCCC2)cc1 | 292.423 | 84.9882 | 1.7674 | 4 | 2 |
COC(=O)[C@H]1CC[C@@H](COC[C@@]23CC[C@@H](C2)C(=O)N3)C1 | 2,181,799,726 | DOXBOVCVXHSUCX-OXJKWZBOSA-N | 281.352 | 1.261 | 0 | 10 | CDAE | null | COC(=O)[C@H]1CC[C@@H](COC[C@@]23CC[C@@H](C2)C(=O)N3)C1 | true | CCC(C)C1CCC(CCCC23CCC(C2)C(C)C3)C1 | O=C1NC2(COCC3CCCC3)CCC1C2 | 281.352 | 71.8807 | 1.261 | 4 | 1 |
COc1ccc(OCCNCCCC(=O)O)cc1 | 35,415,610 | NNHQQTCAMRLFKK-UHFFFAOYSA-N | 253.298 | 1.528 | 0 | 10 | CDAE | null | COc1ccc(OCCNCCCC(=O)O)cc1 | true | CCC1CCC(CCCCCCCC(C)C)CC1 | c1ccccc1 | 253.298 | 68.2285 | 1.5284 | 4 | 2 |
Cc1nc(C(=O)N2CC[C@@H](C(=O)O)C23CC3)c(C)s1 | 1,974,181,419 | MLBHNVGKRIYYID-VIFPVBQESA-N | 280.349 | 1.839 | 0 | 10 | CDAE | null | Cc1nc(C(=O)N2CC[C@@H](C(=O)O)C23CC3)c(C)s1 | true | CC1CC(C)C(C(C)C2CCC(C(C)C)C23CC3)C1 | O=C(c1cscn1)N1CCCC12CC2 | 280.349 | 70.3323 | 1.83924 | 4 | 1 |
N[C@H](c1ccc2c(c1)OCC2)c1ccnc2c1CCO2 | 2,286,305,443 | YSXVENWMLFEQRA-OAHLLOKOSA-N | 268.316 | 2 | 0 | 10 | CDAE | null | N[C@H](c1ccc2c(c1)OCC2)c1ccnc2c1CCO2 | true | CC(C1CCC2CCCC2C1)C1CCCC2CCCC21 | c1cc(Cc2ccc3c(c2)OCC3)c2c(n1)OCC2 | 268.316 | 75.1074 | 1.9995 | 4 | 1 |
CN(C(=O)[C@H](CN)CC(C)(C)C)C1(C(=O)O)CCCC1 | 312,679,047 | MWOBUCFRFQKKAD-NSHDSACASA-N | 284.4 | 1.853 | 0 | 10 | CDAE | null | CN(C(=O)[C@H](CN)CC(C)(C)C)C1(C(=O)O)CCCC1 | true | CCC(CC(C)(C)C)C(C)C(C)C1(C(C)C)CCCC1 | C1CCCC1 | 284.4 | 78.2212 | 1.8533 | 3 | 2 |
COC1(C(F)F)CC(C(=O)NC[C@@](C)(O)C(F)F)C1 | 2,343,092,023 | NVUJVQAPJFIHDZ-SIDNPXFCSA-N | 287.253 | 1.179 | 0 | 10 | CDAE | null | COC1(C(F)F)CC(C(=O)NC[C@@](C)(O)C(F)F)C1 | true | CCC1(C(C)C)CC(C(C)CCC(C)(C)C(C)C)C1 | C1CCC1 | 287.253 | 58.1055 | 1.179 | 3 | 2 |
C[C@H](CCN)CCC(=O)NOCCC(F)(F)F | 314,930,932 | LTALUXSAIHPTEQ-QMMMGPOBSA-N | 256.268 | 1.752 | 0 | 10 | CDAE | null | C[C@H](CCN)CCC(=O)NOCCC(F)(F)F | true | CCCC(C)CCC(C)CCCCC(C)(C)C | 256.268 | 56.8361 | 1.7517 | 3 | 2 | |
Nc1cccc(CS(=O)(=O)NC2(C3CC3)CC2)c1 | 697,438,818 | IXWYCHXAMKMMGB-UHFFFAOYSA-N | 266.366 | 1.631 | 0 | 10 | CDAE | null | Nc1cccc(CS(=O)(=O)NC2(C3CC3)CC2)c1 | true | CC1CCCC(CC(C)(C)CC2(C3CC3)CC2)C1 | O=S(=O)(Cc1ccccc1)NC1(C2CC2)CC1 | 266.366 | 71.3029 | 1.6308 | 3 | 2 |
Cc1cc([C@@H](N)[C@](C)(O)CS(=O)(=O)C(C)(C)C)co1 | 2,114,135,934 | CCWCQSKPUBHYAE-DGCLKSJQSA-N | 289.397 | 1.552 | 0 | 10 | CDAE | null | Cc1cc([C@@H](N)[C@](C)(O)CS(=O)(=O)C(C)(C)C)co1 | true | CC1CCC(C(C)C(C)(C)CC(C)(C)C(C)(C)C)C1 | c1ccoc1 | 289.397 | 74.537 | 1.55212 | 5 | 2 |
C[C@@H]1C[C@H](N(C)CCC[C@@](C)(N)C(=O)O)[C@@H](C)O1 | 384,936,195 | TUZWNLQHUKYWTL-HNCHTBHHSA-N | 258.362 | 1.066 | 0 | 10 | CDAE | null | C[C@@H]1C[C@H](N(C)CCC[C@@](C)(N)C(=O)O)[C@@H](C)O1 | true | CC1CC(C)C(C(C)CCCC(C)(C)C(C)C)C1 | C1CCOC1 | 258.362 | 70.5062 | 1.0663 | 4 | 2 |
CC(C)(C)C[C@@]1(OCCC(=O)O)CCCOC12CNC2 | 2,292,050,054 | NVVVGFULKOKECG-AWEZNQCLSA-N | 285.384 | 1.805 | 0 | 10 | CDAE | null | CC(C)(C)C[C@@]1(OCCC(=O)O)CCCOC12CNC2 | true | CC(C)CCCC1(CC(C)(C)C)CCCCC12CCC2 | C1CCC2(CNC2)OC1 | 285.384 | 75.7945 | 1.8051 | 4 | 2 |
CC(C)(C)c1nc(C(=O)N2C[C@H]3C[C@@]3(CO)C2)cs1 | 783,803,981 | BHJQKMSBCDBZNX-OTYXRUKQSA-N | 280.393 | 1.895 | 0 | 10 | CDAE | null | CC(C)(C)c1nc(C(=O)N2C[C@H]3C[C@@]3(CO)C2)cs1 | true | CCC12CC(C(C)C3CCC(C(C)(C)C)C3)CC1C2 | O=C(c1cscn1)N1CC2CC2C1 | 280.393 | 74.3433 | 1.895 | 4 | 1 |
C[C@@H]([C@@H](C)N(C)c1ccccc1C=O)S(C)(=O)=O | 2,051,120,327 | YVBFYZIOGFRTLE-MNOVXSKESA-N | 269.366 | 1.757 | 0 | 10 | CDAE | null | C[C@H]([C@H](C)S(C)(=O)=O)N(C)c1ccccc1C=O | false | CCC1CCCCC1C(C)C(C)C(C)C(C)(C)C | c1ccccc1 | 269.366 | 74.0003 | 1.7569 | 4 | 0 |
COC[C@](CCCN)(NCCC1CCCC1)C(=O)O | 2,351,255,107 | GNIIKLSMAOOWCR-AWEZNQCLSA-N | 272.389 | 1.365 | 0 | 10 | CDAE | null | COC[C@](CCCN)(NCCC1CCCC1)C(=O)O | true | CCCCC(CCC)(CCCC1CCCC1)C(C)C | C1CCCC1 | 272.389 | 75.1089 | 1.365 | 4 | 3 |
COc1ccc([C@@H](O)[C@@H]2NCCO[C@H]2C)cc1OC | 2,103,364,634 | KOESHKLSXDVUOA-CUOATXAZSA-N | 267.325 | 1.114 | 0 | 10 | CDAE | null | COc1ccc([C@@H](O)[C@@H]2NCCO[C@H]2C)cc1OC | true | CCC1CCC(C(C)C2CCCCC2C)CC1CC | c1ccc(CC2COCCN2)cc1 | 267.325 | 71.7105 | 1.1141 | 5 | 2 |
CCN=c1[nH]c(N2C[C@@H]3CC[C@H](N)[C@H]3C2)c(F)cc1F | 2,173,866,118 | NDTYIWMDKOFFRR-AUTRQRHGSA-N | 282.338 | 1.387 | 0 | 10 | CDAE | null | CCN=c1[nH]c(N2C[C@@H]3CC[C@H](N)[C@H]3C2)c(F)cc1F | true | CCCC1CC(C2CC3CCC(C)C3C2)C(C)CC1C | N=c1cccc(N2CC3CCCC3C2)[nH]1 | 282.338 | 73.2151 | 1.387 | 3 | 2 |
C[C@H](CN)CC(=O)N(C)[C@@H]1CS[C@@H](C(F)(F)F)C1 | 2,069,124,355 | MVQPFVANVHAQCA-XHNCKOQMSA-N | 284.347 | 1.866 | 0 | 10 | CDAE | null | C[C@H](CN)CC(=O)N(C)[C@@H]1CS[C@@H](C(F)(F)F)C1 | true | CCC(C)CC(C)C(C)C1CCC(C(C)(C)C)C1 | C1CCSC1 | 284.347 | 66.3114 | 1.8661 | 3 | 1 |
COc1ccc(N)cc1C(=O)N1CCS[C@@H](C)C1 | 137,069,600 | JTBFCZMIIHDUEG-VIFPVBQESA-N | 266.366 | 1.855 | 0 | 10 | CDAE | null | COc1ccc(N)cc1C(=O)N1CCS[C@@H](C)C1 | true | CCC1CCC(C)CC1C(C)C1CCCC(C)C1 | O=C(c1ccccc1)N1CCSCC1 | 266.366 | 75.2299 | 1.8549 | 4 | 1 |
CCCC[C@H](N)C(=O)N1CCOC[C@@H]1C(F)(F)F | 2,032,972,689 | ASHFYTYDYZYEDV-DTWKUNHWSA-N | 268.279 | 1.294 | 0 | 10 | CDAE | null | CCCC[C@H](N)C(=O)N1CCOC[C@@H]1C(F)(F)F | true | CCCCC(C)C(C)C1CCCCC1C(C)(C)C | C1COCCN1 | 268.279 | 59.8754 | 1.2936 | 3 | 1 |
Cc1cnc([C@H](C)NC(=O)N2CC[C@@H](C)[C@@H]2C(=O)O)o1 | 231,754,074 | GTISOZPQXAJCKX-FKTZTGRPSA-N | 281.312 | 1.549 | 0 | 10 | CDAE | null | Cc1cnc([C@H](C)NC(=O)N2CC[C@@H](C)[C@@H]2C(=O)O)o1 | true | CC1CCC(C(C)CC(C)C2CCC(C)C2C(C)C)C1 | O=C(NCc1ncco1)N1CCCC1 | 281.312 | 70.0975 | 1.54862 | 4 | 2 |
CC(C)C[C@@H](NC[C@@H]1CCCCS1(=O)=O)C(=O)O | 694,395,789 | GTHDWYMUYMREPR-WDEREUQCSA-N | 277.386 | 1.043 | 0 | 10 | CDAE | null | CC(C)C[C@@H](NC[C@@H]1CCCCS1(=O)=O)C(=O)O | true | CC(C)CC(CCC1CCCCC1(C)C)C(C)C | O=S1(=O)CCCCC1 | 277.386 | 70.3073 | 1.0426 | 4 | 2 |
COc1ccc([C@H](NN)[C@@H]2C[C@H](C)CO2)c(OC)c1C | 2,295,435,302 | QVNUKSOPJLZSNL-HERUPUMHSA-N | 280.368 | 1.942 | 0 | 10 | CDAE | null | COc1ccc([C@H](NN)[C@@H]2C[C@H](C)CO2)c(OC)c1C | true | CCC1CCC(C(CC)C2CCC(C)C2)C(CC)C1C | c1ccc(CC2CCCO2)cc1 | 280.368 | 77.8681 | 1.94162 | 5 | 2 |
CCn1cc([C@@H](N)[C@](C)(O)c2cccnc2C)cn1 | 2,120,045,681 | VVOOYOPDUAULQB-ZIAGYGMSSA-N | 260.341 | 1.514 | 0 | 10 | CDAE | null | CCn1cc([C@@H](N)[C@](C)(O)c2cccnc2C)cn1 | true | CCC1CCC(C(C)C(C)(C)C2CCCCC2C)C1 | c1cncc(CCc2cn[nH]c2)c1 | 260.341 | 73.3742 | 1.51392 | 5 | 2 |
CCn1c(O)nnc1NC(=O)C[C@H](N)C1CCCCC1 | 2,206,345,181 | XWGOGVDALBRBRT-JTQLQIEISA-N | 281.36 | 1.24 | 0 | 10 | CDAE | null | CCn1c(O)nnc1NC(=O)C[C@H](N)C1CCCCC1 | true | CCC1C(C)CCC1CC(C)CC(C)C1CCCCC1 | O=C(CCC1CCCCC1)Nc1nnc[nH]1 | 281.36 | 75.1579 | 1.2398 | 6 | 3 |
CO[C@H]1CNC[C@](O)(C(=O)C[C@H]2C[C@H]3CC[C@H]2C3)C1 | 2,344,364,317 | JIOWLQDSPUNXMZ-WHPHWUKISA-N | 267.369 | 1.121 | 0 | 10 | CDAE | null | CO[C@H]1CNC[C@](O)(C(=O)C[C@H]2C[C@H]3CC[C@H]2C3)C1 | true | CCC1CCCC(C)(C(C)CC2CC3CCC2C3)C1 | O=C(CC1CC2CCC1C2)C1CCCNC1 | 267.369 | 71.7955 | 1.1212 | 4 | 2 |
C[C@@H]1COCC[C@H]1Nc1nnc(Cl)cc1C(N)=O | 277,835,369 | ZPJOVOIMAKCFQL-HTRCEHHLSA-N | 270.72 | 1.066 | 0 | 10 | CDAE | null | C[C@@H]1COCC[C@H]1Nc1nnc(Cl)cc1C(N)=O | true | CC1CCC(CC2CCCCC2C)C(C(C)C)C1 | c1cnnc(NC2CCOCC2)c1 | 270.72 | 67.5706 | 1.0658 | 5 | 2 |
CO[C@@H]1CC[C@@H](C(=O)[C@]2(O)CCNC3(CCC3)C2)C1 | 2,130,753,872 | HRTUFWCAPDFEAQ-JMSVASOKSA-N | 267.369 | 1.408 | 0 | 10 | CDAE | null | CO[C@@H]1CC[C@@H](C(=O)[C@]2(O)CCNC3(CCC3)C2)C1 | true | CCC1CCC(C(C)C2(C)CCCC3(CCC3)C2)C1 | O=C(C1CCCC1)C1CCNC2(CCC2)C1 | 267.369 | 71.9135 | 1.4078 | 4 | 2 |
C1CCN(C[C@@H]2CCC3(CNC3)O2)[C@H]([C@H]2CCOC2)C1 | 2,171,614,775 | MEAGJXQNLIKMKR-KKUMJFAQSA-N | 280.412 | 1.398 | 0 | 10 | CDAE | null | C1CCN(C[C@@H]2CCC3(CNC3)O2)[C@H]([C@H]2CCOC2)C1 | true | C1CCC(C2CCCCC2CC2CCC3(CCC3)C2)C1 | C1CCN(CC2CCC3(CNC3)O2)C(C2CCOC2)C1 | 280.412 | 77.8457 | 1.3984 | 4 | 1 |
FC(F)(F)[C@@H]1CC[C@H](CNC[C@]23CNC[C@@H]2C3)O1 | 722,410,820 | UIMAJVOGWMAVHK-VLEAKVRGSA-N | 264.291 | 1.295 | 0 | 10 | CDAE | null | FC(F)(F)[C@@H]1CC[C@H](CNC[C@]23CNC[C@@H]2C3)O1 | true | CC(C)(C)C1CCC(CCCC23CCCC2C3)C1 | C1COC(CNCC23CNCC2C3)C1 | 264.291 | 60.2294 | 1.2954 | 3 | 2 |
CSCc1cccc(CNC(=O)c2cnncc2O)c1 | 1,467,245,349 | QLRYPYLEZNEAJU-UHFFFAOYSA-N | 289.36 | 1.975 | 0 | 10 | CDAE | null | CSCc1cccc(CNC(=O)c2cnncc2O)c1 | true | CCCC1CCCC(CCC(C)C2CCCCC2C)C1 | O=C(NCc1ccccc1)c1ccnnc1 | 289.36 | 78.528 | 1.9752 | 5 | 2 |
CN(C[C@]12CCCC[C@H]1C2)C(=O)[C@H](N)c1cnn(C)c1 | 693,527,465 | ZWBUDKRVLMOBTM-GZBFAFLISA-N | 276.384 | 1.459 | 0 | 10 | CDAE | null | CN(C[C@]12CCCC[C@H]1C2)C(=O)[C@H](N)c1cnn(C)c1 | true | CC1CCC(C(C)C(C)C(C)CC23CCCCC2C3)C1 | O=C(Cc1cn[nH]c1)NCC12CCCCC1C2 | 276.384 | 76.7814 | 1.4586 | 4 | 1 |
CC(C)(ON)C(=O)N1C[C@@H]2C[C@H](C(F)(F)F)[C@@H]2C1 | 2,255,049,588 | MXPFYYGKRSYIMV-RNJXMRFFSA-N | 266.263 | 1.312 | 0 | 10 | CDAE | null | CC(C)(ON)C(=O)N1C[C@@H]2C[C@H](C(F)(F)F)[C@@H]2C1 | true | CCC(C)(C)C(C)C1CC2CC(C(C)(C)C)C2C1 | C1CC2CNCC12 | 266.263 | 57.0734 | 1.3121 | 3 | 1 |
O=C(O)c1nn[nH]c1NC(=O)[C@@H]1CC[C@@H]2[C@@H](C1)C2(F)F | 2,174,052,898 | DPRMISUTAULNFG-HSUXUTPPSA-N | 286.238 | 1.123 | 0 | 10 | CDAE | null | O=C(O)c1nn[nH]c1NC(=O)[C@@H]1CC[C@@H]2[C@@H](C1)C2(F)F | true | CC(C)C1CCCC1CC(C)C1CCC2C(C1)C2(C)C | O=C(Nc1cnn[nH]1)C1CCC2CC2C1 | 286.238 | 61.2397 | 1.1228 | 4 | 3 |
C[C@@H]1Oc2ccccc2O[C@@H]1C(=O)N1CC2(COC2)C1 | 1,849,611,614 | JPRGGUJIVRNGOT-GWCFXTLKSA-N | 275.304 | 1.074 | 0 | 10 | CDAE | null | C[C@@H]1Oc2ccccc2O[C@@H]1C(=O)N1CC2(COC2)C1 | true | CC1CC2CCCCC2CC1C(C)C1CC2(CCC2)C1 | O=C(C1COc2ccccc2O1)N1CC2(COC2)C1 | 275.304 | 70.78 | 1.0737 | 4 | 0 |
CN1C[C@@H]2CC[C@H](C1)C2NC[C@@](C)(O)C(F)(F)F | 925,649,138 | HTAIVUCSNUZZFS-KJLIAQIISA-N | 266.307 | 1.23 | 0 | 10 | CDAE | null | CN1C[C@H]2CC[C@@H](C1)C2NC[C@@](C)(O)C(F)(F)F | false | CC1CC2CCC(C1)C2CCC(C)(C)C(C)(C)C | C1CC2CNCC1C2 | 266.307 | 62.1805 | 1.2295 | 3 | 2 |
O=C(CC[C@H]1CNCCO1)N[C@@H]1CCC12CCC2 | 2,263,320,993 | JHYOWCHQFFDVHE-NWDGAFQWSA-N | 252.358 | 1.204 | 0 | 10 | CDAE | null | O=C(CC[C@H]1CNCCO1)N[C@@H]1CCC12CCC2 | true | CC(CCC1CCCCC1)CC1CCC12CCC2 | O=C(CCC1CNCCO1)NC1CCC12CCC2 | 252.358 | 69.2924 | 1.2039 | 3 | 2 |
C[C@@H]1CC[C@@H](CNC(=O)N[C@H]2CC[C@@H]3C[C@]23C(=O)O)S1 | 2,355,675,653 | DNERHJOYVTWSPE-NPIHSRPLSA-N | 298.408 | 1.823 | 0 | 10 | CDAE | null | C[C@@H]1CC[C@@H](CNC(=O)N[C@H]2CC[C@@H]3C[C@@]32C(=O)O)S1 | false | CC1CCC(CCC(C)CC2CCC3CC23C(C)C)C1 | O=C(NCC1CCCS1)NC1CCC2CC21 | 298.408 | 77.8072 | 1.823 | 3 | 3 |
CNC(=O)[C@H](C)N1C[C@@H]2CCN(Cc3ccccc3)[C@@H]2C1 | 1,892,468,002 | SIASWUVUIIYKGK-CWRNSKLLSA-N | 287.407 | 1.327 | 0 | 10 | CDAE | null | CNC(=O)[C@H](C)N1C[C@@H]2CCN(Cc3ccccc3)[C@@H]2C1 | true | CCC(C)C(C)C1CC2CCC(CC3CCCCC3)C2C1 | c1ccc(CN2CCC3CNCC32)cc1 | 287.407 | 83.8487 | 1.3272 | 3 | 1 |
CN(CC1CSC1)C(=O)[C@]1(C)CCCC[C@H]1N | 718,221,552 | NIVYJUXULHMQSW-DGCLKSJQSA-N | 256.415 | 1.715 | 0 | 10 | CDAE | null | CN(CC1CSC1)C(=O)[C@]1(C)CCCC[C@H]1N | true | CC(CC1CCC1)C(C)C1(C)CCCCC1C | O=C(NCC1CSC1)C1CCCCC1 | 256.415 | 73.0024 | 1.7154 | 3 | 1 |
CC[C@@H](N)Cc1ccc(F)c(F)c1OCC(=O)N(C)C | 703,597,227 | CHKVCHAMSCKHST-SNVBAGLBSA-N | 286.322 | 1.712 | 0 | 10 | CDAE | null | CC[C@@H](N)Cc1ccc(F)c(F)c1OCC(=O)N(C)C | true | CCC(C)CC1CCC(C)C(C)C1CCC(C)C(C)C | c1ccccc1 | 286.322 | 72.5174 | 1.7116 | 3 | 1 |
N[C@@H]1CC[C@H]1S(=O)(=O)Nc1cc(F)ccc1C(F)F | 2,338,266,322 | GDHRTNDDJUKJQZ-PSASIEDQSA-N | 294.298 | 1.995 | 0 | 10 | CDAE | null | N[C@@H]1CC[C@H]1S(=O)(=O)Nc1cc(F)ccc1C(F)F | true | CC1CCC(C(C)C)C(CC(C)(C)C2CCC2C)C1 | O=S(=O)(Nc1ccccc1)C1CCC1 | 294.298 | 64.8969 | 1.9947 | 3 | 2 |
C[C@H](C[S@@](C)=O)N(C)C(=O)[C@H](CN)CC1CCCC1 | 2,088,833,902 | BLFHUCRGUNJYPW-RGIROJJOSA-N | 288.457 | 1.367 | 0 | 10 | CDAE | null | C[C@H](C[S@@](C)=O)N(C)C(=O)[C@H](CN)CC1CCCC1 | true | CCC(CC1CCCC1)C(C)C(C)C(C)CC(C)C | C1CCCC1 | 288.457 | 80.2848 | 1.367 | 3 | 1 |
CCC1CC(C(=O)O)(N(C)C2(CCO)CCC2)C1 | 2,323,615,664 | OBTZYCDJHIMXPA-UHFFFAOYSA-N | 255.358 | 1.867 | 0 | 10 | CDAE | null | CCC1CC(C(=O)O)(N(C)C2(CCO)CCC2)C1 | true | CCCC1(C(C)C2(C(C)C)CC(CC)C2)CCC1 | C1CC(NC2CCC2)C1 | 255.358 | 69.4296 | 1.8667 | 3 | 2 |
C[C@H]1CC[C@@H](N(C)C(=O)[C@H]2C[C@H]3CNC[C@H](C3)C2)CO1 | 2,286,605,826 | HXRVLQMYYLHRGO-SBJFKYEJSA-N | 280.412 | 1.648 | 0 | 10 | CDAE | null | C[C@H]1CC[C@@H](N(C)C(=O)[C@@H]2C[C@@H]3CNC[C@@H](C3)C2)CO1 | false | CC1CCC(C(C)C(C)C2CC3CCCC(C3)C2)CC1 | O=C(NC1CCCOC1)C1CC2CNCC(C2)C1 | 280.412 | 78.3967 | 1.648 | 3 | 1 |
CCNC1CC(CS(=O)(=O)N2C[C@H]3CC=CC[C@H]32)C1 | 2,120,640,762 | KKYFIOZFZQURPT-FKZOYECMSA-N | 284.425 | 1.355 | 0 | 10 | CDAE | null | CCNC1CC(CS(=O)(=O)N2C[C@H]3CC=CC[C@H]32)C1 | true | CCCC1CC(CC(C)(C)C2CC3CCCCC32)C1 | O=S(=O)(CC1CCC1)N1CC2CC=CCC21 | 284.425 | 76.3335 | 1.3547 | 3 | 1 |
COc1ccnc(C(=O)[C@@H](O)[C@H]2CCC3(CC3)C2)n1 | 2,126,475,951 | UEMWKFUMVCVEMI-ONGXEEELSA-N | 262.309 | 1.609 | 0 | 10 | CDAE | null | COc1ccnc(C(=O)[C@@H](O)[C@H]2CCC3(CC3)C2)n1 | true | CCC1CCCC(C(C)C(C)C2CCC3(CC3)C2)C1 | O=C(CC1CCC2(CC2)C1)c1ncccn1 | 262.309 | 67.9293 | 1.6091 | 5 | 1 |
O[C@@H]1[C@@H](O)[C@@H]2C[C@H]1[C@@H]1CN(CCCCC3CC3)C[C@H]21 | 2,228,749,218 | SQBFGMPYWGWSTF-AYCBFJCHSA-N | 265.397 | 1.486 | 0 | 10 | CDAE | null | O[C@@H]1[C@@H](O)[C@@H]2C[C@H]1[C@@H]1CN(CCCCC3CC3)C[C@@H]12 | false | CC1C(C)C2CC1C1CC(CCCCC3CC3)CC21 | C(CCN1CC2C3CCC(C3)C2C1)CC1CC1 | 265.397 | 73.6056 | 1.4862 | 3 | 2 |
Cc1cc(Oc2nccc(N(C)C)c2C=O)n(C)n1 | 2,349,955,308 | QALATUIVIWHTLF-UHFFFAOYSA-N | 260.297 | 1.794 | 0 | 10 | CDAE | null | Cc1cc(Oc2nccc(N(C)C)c2C=O)n(C)n1 | true | CCC1C(CC2CC(C)CC2C)CCCC1C(C)C | c1ccc(Oc2ccn[nH]2)nc1 | 260.297 | 71.9705 | 1.79432 | 6 | 0 |
COCCN(C1CCCC1)[C@]1(CN)[C@@H]2C[C@H]2[C@H]2C[C@H]21 | 2,113,722,376 | VPJNVJYSSZFSHE-JKJDWNRSSA-N | 264.413 | 1.861 | 0 | 10 | CDAE | null | COCCN(C1CCCC1)[C@@]1(CN)[C@@H]2C[C@@H]2[C@@H]2C[C@H]21 | false | CCCCC(C1CCCC1)C1(CC)C2CC2C2CC21 | C1CCC(NC2C3CC3C3CC32)C1 | 264.413 | 75.8174 | 1.8607 | 3 | 1 |
CN(C[C@@H]1C[C@]2(CCNC2)CO1)C1CCC(CO)CC1 | 2,171,094,196 | MRLSHYLYBVORPN-CKUJCDMFSA-N | 282.428 | 1.238 | 0 | 10 | CDAE | null | CN(C[C@@H]1C[C@]2(CCNC2)CO1)C1CCC(CO)CC1 | true | CCC1CCC(C(C)CC2CCC3(CCCC3)C2)CC1 | C1CCC(NCC2CC3(CCNC3)CO2)CC1 | 282.428 | 79.7385 | 1.2379 | 4 | 2 |
C[C@@H]1C[C@](C(=O)O)(N(C)CCCn2ccnc2)CS1 | 2,345,687,432 | YUWUAZBOYBPTSO-YPMHNXCESA-N | 283.397 | 1.554 | 0 | 10 | CDAE | null | C[C@@H]1C[C@](C(=O)O)(N(C)CCCn2ccnc2)CS1 | true | CC1CCC(C(C)C)(C(C)CCCC2CCCC2)C1 | c1cn(CCCNC2CCSC2)cn1 | 283.397 | 76.3778 | 1.5538 | 5 | 1 |
O=C(N[C@@H](CO)[C@@H](O)C1CCCCC1)C1=COCCC1 | 828,651,328 | WDDVXYDYYJZQOR-KBPBESRZSA-N | 283.368 | 1.099 | 0 | 10 | CDAE | null | O=C(N[C@@H](CO)[C@@H](O)C1CCCCC1)C1=COCCC1 | true | CCC(CC(C)C1CCCCC1)C(C)C1CCCCC1 | O=C(NCCC1CCCCC1)C1=COCCC1 | 283.368 | 74.8673 | 1.099 | 4 | 3 |
O=C(O)[C@@H]1CN(C2CC(F)(F)C2)C[C@H]1C(F)(F)F | 2,031,587,345 | VGALYPPDTQJZRR-RNFRBKRXSA-N | 273.201 | 1.979 | 0 | 10 | CDAE | null | O=C(O)[C@@H]1CN(C2CC(F)(F)C2)C[C@H]1C(F)(F)F | true | CC(C)C1CC(C2CC(C)(C)C2)CC1C(C)(C)C | C1CC(N2CCCC2)C1 | 273.201 | 50.2128 | 1.979 | 2 | 1 |
O=C(O)[C@H](NC(=O)N1CCC2(CCC2)C1)C(F)(F)F | 706,895,490 | JDOYUCCKKINGRL-ZETCQYMHSA-N | 280.246 | 1.588 | 0 | 10 | CDAE | null | O=C(O)[C@H](NC(=O)N1CCC2(CCC2)C1)C(F)(F)F | true | CC(C)C(CC(C)C1CCC2(CCC2)C1)C(C)(C)C | C1CC2(C1)CCNC2 | 280.246 | 58.4845 | 1.5875 | 2 | 2 |
C[C@@H]1CC[C@H]1N[C@H]1CCN(C2CCOCC2)C1=O | 783,252,607 | BRRNLMZHRRAGSU-RTXFEEFZSA-N | 252.358 | 1.154 | 0 | 10 | CDAE | null | C[C@@H]1CC[C@H]1N[C@H]1CCN(C2CCOCC2)C1=O | true | CC1CCC1CC1CCC(C2CCCCC2)C1C | O=C1C(NC2CCC2)CCN1C1CCOCC1 | 252.358 | 69.2807 | 1.1544 | 3 | 1 |
CO[C@@H](CNC(=O)N1CC[C@@H](C)C[C@@H](C)C1)C(=O)O | 723,803,372 | HDIZJKWLCRYUEJ-MXWKQRLJSA-N | 272.345 | 1.164 | 0 | 10 | CDAE | null | CO[C@@H](CNC(=O)N1CC[C@@H](C)C[C@@H](C)C1)C(=O)O | true | CCC(CCC(C)C1CCC(C)CC(C)C1)C(C)C | C1CCCNCC1 | 272.345 | 70.9665 | 1.1636 | 3 | 2 |
C[C@@H]1[C@H](C(=O)NCC2C[C@@H]3CC[C@H](C2)N3)C1(F)F | 2,036,065,864 | FKKIHVOLBGURCI-QMIGBOPDSA-N | 258.312 | 1.534 | 0 | 10 | CDAE | null | C[C@@H]1[C@H](C(=O)NCC2C[C@H]3CC[C@@H](C2)N3)C1(F)F | false | CC(CCC1CC2CCC(C2)C1)C1C(C)C1(C)C | O=C(NCC1CC2CCC(C1)N2)C1CC1 | 258.312 | 63.2804 | 1.5344 | 2 | 2 |
CCN[C@H](CCC1CCOCC1)[C@@]1(O)CN2CC[C@H]1C2 | 2,158,636,986 | OQHCWCCJENKJHU-ARFHVFGLSA-N | 282.428 | 1.238 | 0 | 10 | CDAE | null | CCN[C@H](CCC1CCOCC1)[C@@]1(O)CN2CC[C@H]1C2 | true | CCCC(CCC1CCCCC1)C1(C)CC2CCC1C2 | C(CC1CCOCC1)CC1CN2CCC1C2 | 282.428 | 79.7385 | 1.2379 | 4 | 2 |
CO[C@H](C)[C@@H](CN)N1CCC(OCC(C)C)CC1 | 2,041,068,344 | UJNLYCJFESSEIQ-TZMCWYRMSA-N | 258.406 | 1.486 | 0 | 10 | CDAE | null | CO[C@H](C)[C@@H](CN)N1CCC(OCC(C)C)CC1 | true | CCC(C)C(CC)C1CCC(CCC(C)C)CC1 | C1CCNCC1 | 258.406 | 74.6984 | 1.4856 | 4 | 1 |
COc1ncccc1[C@@H](O)c1c(Cl)ncn1C | 2,002,812,958 | TVLOGJIZPDTEJL-SECBINFHSA-N | 253.689 | 1.559 | 0 | 10 | CDAE | null | COc1ncccc1[C@@H](O)c1c(Cl)ncn1C | true | CCC1CCCCC1C(C)C1C(C)CCC1C | c1cncc(Cc2cnc[nH]2)c1 | 253.689 | 63.0688 | 1.5588 | 5 | 1 |
COc1ccc(F)c([C@@H](O)C[C@H]2CSCCN2)c1 | 2,082,802,197 | NDJJNCIPVWSOGF-ZANVPECISA-N | 271.357 | 1.963 | 0 | 10 | CDAE | null | COc1ccc(F)c([C@@H](O)C[C@H]2CSCCN2)c1 | true | CCC1CCC(C)C(C(C)CC2CCCCC2)C1 | c1ccc(CCC2CSCCN2)cc1 | 271.357 | 71.6445 | 1.9628 | 4 | 2 |
C[C@H](O)c1ccc(N[C@@H]2C[C@@H]3CC[C@@H](N3)[C@H]2F)nc1 | 2,333,278,090 | VTRJQUUNXJXERW-QTSITOFLSA-N | 265.332 | 1.778 | 0 | 10 | CDAE | null | C[C@H](O)c1ccc(N[C@@H]2C[C@@H]3CC[C@@H](N3)[C@H]2F)nc1 | true | CC(C)C1CCC(CC2CC3CCC(C3)C2C)CC1 | c1ccc(NC2CC3CCC(C2)N3)nc1 | 265.332 | 71.7402 | 1.7778 | 4 | 3 |
C[C@@]1(CCNc2ncc(Br)cc2N)CCN1 | 2,210,452,457 | JHHDWUVASLTBAT-LLVKDONJSA-N | 285.189 | 1.98 | 0 | 10 | CDAE | null | C[C@@]1(CCNc2ncc(Br)cc2N)CCN1 | true | CC1CCC(CCCC2(C)CCC2)C(C)C1 | c1ccc(NCCC2CCN2)nc1 | 285.189 | 70.4808 | 1.9803 | 4 | 3 |
CC[C@@H](F)CN[C@H]1C[C@H](NC(=O)[C@@H]2CCOC2)C1 | 1,266,581,045 | OXBVPCPSYGRMIA-DDHJBXDOSA-N | 258.337 | 1.008 | 0 | 10 | CDAE | null | CC[C@@H](F)CN[C@H]1C[C@H](NC(=O)[C@@H]2CCOC2)C1 | true | CCC(C)CCC1CC(CC(C)C2CCCC2)C1 | O=C(NC1CCC1)C1CCOC1 | 258.337 | 67.0684 | 1.0078 | 3 | 2 |
CCN=c1[nH]c(C(=O)N(OC)C2CCOCC2)cs1 | 1,974,089,824 | AEKPFNWPAPGXOK-UHFFFAOYSA-N | 285.369 | 1.179 | 0 | 10 | CDAE | null | CCN=c1[nH]c(C(=O)N(OC)C2CCOCC2)cs1 | true | CCCC1CCC(C(C)C(CC)C2CCCCC2)C1 | N=c1[nH]c(C(=O)NC2CCOCC2)cs1 | 285.369 | 71.7932 | 1.1794 | 5 | 1 |
Cc1c(CNC(=O)[C@@]2(N)CCC[C@H]2C)cnn1C1CC1 | 2,236,579,106 | YCSLNPBMBKKOLZ-MEBBXXQBSA-N | 276.384 | 1.66 | 0 | 10 | CDAE | null | Cc1c(CNC(=O)[C@@]2(N)CCC[C@H]2C)cnn1C1CC1 | true | CC1C(CCC(C)C2(C)CCCC2C)CCC1C1CC1 | O=C(NCc1cnn(C2CC2)c1)C1CCCC1 | 276.384 | 77.0151 | 1.66012 | 4 | 2 |
CCn1nnnc1CN(C)[C@H](CN)C(C)(C)C(C)C | 1,885,632,323 | ULRZAHRTGHQROF-LLVKDONJSA-N | 268.409 | 1.134 | 0 | 10 | CDAE | null | CCn1nnnc1CN(C)[C@H](CN)C(C)(C)C(C)C | true | CCC1CCCC1CC(C)C(CC)C(C)(C)C(C)C | c1nnn[nH]1 | 268.409 | 76.4194 | 1.1343 | 6 | 1 |
COC1(CN)CC(C(=O)NC2C[C@H]3CCCC[C@@H]3C2)C1 | 2,179,481,700 | XIXWBCUJDLQXQI-LFOFOYIVSA-N | 280.412 | 1.825 | 0 | 10 | CDAE | null | COC1(CN)CC(C(=O)NC2C[C@H]3CCCC[C@@H]3C2)C1 | true | CCC1(CC)CC(C(C)CC2CC3CCCCC3C2)C1 | O=C(NC1CC2CCCCC2C1)C1CCC1 | 280.412 | 78.1311 | 1.8253 | 3 | 2 |
C[C@@H]1CNC[C@@]1(C)C(=O)N1[C@H](CO)C[C@@H]2CCCC[C@@H]21 | 2,240,704,472 | IPVKMDSEYVZCND-XSEXMBABSA-N | 280.412 | 1.384 | 0 | 10 | CDAE | null | C[C@@H]1CNC[C@@]1(C)C(=O)N1[C@H](CO)C[C@@H]2CCCC[C@@H]21 | true | CCC1CC2CCCCC2C1C(C)C1(C)CCCC1C | O=C(C1CCNC1)N1CCC2CCCCC21 | 280.412 | 78.2235 | 1.384 | 3 | 2 |
CC1(C)CC[C@H](CN2C[C@H](O)[C@H](O)CC23CCC3)OC1 | 2,169,916,175 | LGLQNSAELNGNQD-MCIONIFRSA-N | 283.412 | 1.542 | 0 | 10 | CDAE | null | CC1(C)CC[C@H](CN2C[C@H](O)[C@H](O)CC23CCC3)OC1 | true | CC1CC(CC2CCC(C)(C)CC2)C2(CCC2)CC1C | C1CCC(CN2CCCCC23CCC3)OC1 | 283.412 | 77.5406 | 1.5418 | 4 | 2 |
CN(CCN[C@H]1CCS(=O)(=O)C1)c1ccccc1F | 53,434,391 | LKHKIWOHHZVHSB-NSHDSACASA-N | 286.372 | 1.039 | 0 | 10 | CDAE | null | CN(CCN[C@H]1CCS(=O)(=O)C1)c1ccccc1F | true | CC1CCCCC1C(C)CCCC1CCC(C)(C)C1 | O=S1(=O)CCC(NCCNc2ccccc2)C1 | 286.372 | 74.7315 | 1.0386 | 4 | 1 |
CCN[C@@H]1CC[C@H](N(C)C[C@H]2CCCN2C)[C@@H]1C | 2,058,707,141 | MIDQICMDWSUMGO-TUVASFSCSA-N | 253.434 | 1.789 | 0 | 10 | CDAE | null | CCN[C@@H]1CC[C@H](N(C)C[C@H]2CCCN2C)[C@@H]1C | true | CCCC1CCC(C(C)CC2CCCC2C)C1C | C1CCC(NCC2CCCN2)C1 | 253.434 | 77.9327 | 1.789 | 3 | 1 |
CN(CC1(N(C)C)CCC1)C[C@]1(C)C=CCCN1 | 2,223,174,738 | AMXCSVTVJBWPBG-AWEZNQCLSA-N | 251.418 | 1.711 | 0 | 10 | CDAE | null | CN(CC1(N(C)C)CCC1)C[C@]1(C)C=CCCN1 | true | CC(CC1(C)CCCCC1)CC1(C(C)C)CCC1 | C1=CC(CNCC2CCC2)NCC1 | 251.418 | 77.9307 | 1.7107 | 3 | 1 |
CCCc1c(N)ncnc1N[C@]1(CO)CC[C@H](C)C1 | 1,880,885,158 | HLXPYLURQUHJHB-IINYFYTJSA-N | 264.373 | 1.974 | 0 | 10 | CDAE | null | CCCc1c(N)ncnc1N[C@]1(CO)CC[C@H](C)C1 | true | CCCC1C(C)CCCC1CC1(CC)CCC(C)C1 | c1cc(NC2CCCC2)ncn1 | 264.373 | 76.8939 | 1.9743 | 5 | 3 |
CC(=O)NCCCN=c1[nH]cc(CO)c2ccccc12 | 2,157,734,104 | TVWRGCAJCCIOFJ-UHFFFAOYSA-N | 273.336 | 1.087 | 0 | 10 | CDAE | null | CC(=O)NCCCN=c1[nH]cc(CO)c2ccccc12 | true | CCC1CCC(CCCCCC(C)C)C2CCCCC12 | N=c1[nH]ccc2ccccc12 | 273.336 | 77.9522 | 1.0871 | 3 | 3 |
COC[C@@]12CN([C@H](CN)c3cnc(C)o3)C[C@]1(C)C2 | 2,342,800,829 | RUZAEFTZOOXLOD-KWCYVHTRSA-N | 265.357 | 1.341 | 0 | 10 | CDAE | null | COC[C@@]12CN([C@H](CN)c3cnc(C)o3)C[C@]1(C)C2 | true | CCCC12CC(C(CC)C3CCC(C)C3)CC1(C)C2 | c1ncc(CN2CC3CC3C2)o1 | 265.357 | 71.6414 | 1.34122 | 5 | 1 |
C[C@@]1(C(F)F)C[C@H]1CNC(=O)c1nnsc1N | 2,008,214,512 | LOSJXGDYEVMLDN-AJAUBTJJSA-N | 262.285 | 1.141 | 0 | 10 | CDAE | null | C[C@@]1(C(F)F)C[C@H]1CNC(=O)c1nnsc1N | true | CC1CCCC1C(C)CCC1CC1(C)C(C)C | O=C(NCC1CC1)c1csnn1 | 262.285 | 58.8726 | 1.1414 | 5 | 2 |
N=C(NO)C1(CN2CC[C@H](CO)C23CCC3)CCCC1 | 2,190,363,932 | SOARSSJYMBXZMY-GFCCVEGCSA-N | 281.4 | 1.74 | 0 | 10 | CDAE | null | N=C(NO)C1(CN2CC[C@H](CO)C23CCC3)CCCC1 | true | CCC(C)C1(CC2CCC(CC)C23CCC3)CCCC1 | C1CCC(CN2CCCC23CCC3)C1 | 281.4 | 76.8977 | 1.73977 | 4 | 4 |
COc1csc([C@@H](O)c2ccn3nccc3n2)c1 | 2,263,873,114 | NBGAGFSQNZUAHD-LBPRGKRZSA-N | 261.306 | 1.881 | 0 | 10 | CDAE | null | COc1csc([C@@H](O)c2ccn3nccc3n2)c1 | true | CCC1CCC(C(C)C2CCC3CCCC3C2)C1 | c1csc(Cc2ccn3nccc3n2)c1 | 261.306 | 67.9198 | 1.8811 | 6 | 1 |
Cc1nc(C)c(C(=O)NC[C@@H]2CN3CCC2CC3)[nH]1 | 1,636,747,837 | QWDVCKHDPBVYIW-GFCCVEGCSA-N | 262.357 | 1.098 | 0 | 10 | CDAE | null | Cc1nc(C)c(C(=O)NC[C@@H]2CN3CCC2CC3)[nH]1 | true | CC1CC(C)C(C(C)CCC2CC3CCC2CC3)C1 | O=C(NCC1CN2CCC1CC2)c1cnc[nH]1 | 262.357 | 73.0489 | 1.09814 | 3 | 2 |
C[C@]1(O)C[C@H]2C[C@H]1C[C@@H]2NC(=O)CSc1ccncc1 | 2,178,194,541 | VUAJMAFFLNKOOD-MPXAEWJHSA-N | 292.404 | 1.839 | 0 | 10 | CDAE | null | C[C@]1(O)C[C@H]2C[C@H]1C[C@@H]2NC(=O)CSc1ccncc1 | true | CC(CCC1CCCCC1)CC1CC2CC1CC2(C)C | O=C(CSc1ccncc1)NC1CC2CCC1C2 | 292.404 | 78.3465 | 1.8394 | 4 | 2 |
CCC(CC)N(C1CC1)[C@H]1CCN(CC(=O)O)C1=O | 662,203,220 | PIRAWBITTYHKQR-LBPRGKRZSA-N | 268.357 | 1.325 | 0 | 10 | CDAE | null | CCC(CC)N(C1CC1)[C@H]1CCN(CC(=O)O)C1=O | true | CCC(CC)C(C1CC1)C1CCC(CC(C)C)C1C | O=C1NCCC1NC1CC1 | 268.357 | 71.8518 | 1.3249 | 3 | 1 |
CO[C@H](C(=O)NC[C@@H]1[C@H]2CCC[C@H]21)C1CCNCC1 | 1,974,341,093 | DIYUNROBPWXKSX-DGAVXFQQSA-N | 266.385 | 1.163 | 0 | 10 | CDAE | null | CO[C@H](C(=O)NC[C@H]1[C@@H]2CCC[C@@H]21)C1CCNCC1 | false | CCC(C(C)CCC1C2CCCC21)C1CCCCC1 | O=C(CC1CCNCC1)NCC1C2CCCC21 | 266.385 | 73.7214 | 1.1633 | 3 | 2 |
CSCCCCCN[C@]1(C(=O)O)CCNC12CC2 | 2,323,871,178 | NELBYAGFGZADTO-ZDUSSCGKSA-N | 272.414 | 1.459 | 0 | 10 | CDAE | null | CSCCCCCN[C@]1(C(=O)O)CCNC12CC2 | true | CCCCCCCCC1(C(C)C)CCCC12CC2 | C1CNC2(C1)CC2 | 272.414 | 75.1872 | 1.4586 | 4 | 3 |
Cc1cccc([C@@H]2CCCN2CCCS(=O)(=O)O)n1 | 2,087,208,448 | QXOCFIGKXUSACL-ZDUSSCGKSA-N | 284.381 | 1.805 | 0 | 10 | CDAE | null | Cc1cccc([C@@H]2CCCN2CCCS(=O)(=O)O)n1 | true | CC1CCCC(C2CCCC2CCCC(C)(C)C)C1 | c1ccc(C2CCCN2)nc1 | 284.381 | 73.5546 | 1.80482 | 4 | 1 |
Cc1cccc(S(=O)(=O)N2CC[C@@H]([C@H]3CCCN3)C2)c1 | 1,967,921,754 | MOBGBRCDQVFCIX-UKRRQHHQSA-N | 294.42 | 1.758 | 0 | 10 | CDAE | null | Cc1cccc(S(=O)(=O)N2CC[C@@H]([C@H]3CCCN3)C2)c1 | true | CC1CCCC(C(C)(C)C2CCC(C3CCCC3)C2)C1 | O=S(=O)(c1ccccc1)N1CCC(C2CCCN2)C1 | 294.42 | 79.0695 | 1.75762 | 3 | 1 |
CCN[C@H]1[C@@H](N2C[C@@H]3CCC[C@H](C2)N3C)CCC1(F)F | 2,187,620,837 | DXJSNVDQXNGFMA-CRWXNKLISA-N | 287.398 | 1.931 | 0 | 10 | CDAE | null | CCN[C@H]1[C@@H](N2C[C@H]3CCC[C@@H](C2)N3C)CCC1(F)F | false | CCCC1C(C2CC3CCCC(C2)C3C)CCC1(C)C | C1CC2CN(C3CCCC3)CC(C1)N2 | 287.398 | 76.1967 | 1.9307 | 3 | 1 |
CCCN[C@H](C1=CCCCO1)[C@@H](O)c1snnc1C | 2,091,930,331 | NBHCNYLHBHKMCD-VXGBXAGGSA-N | 283.397 | 1.942 | 0 | 10 | CDAE | null | CCCN[C@H](C1=CCCCO1)[C@@H](O)c1snnc1C | true | CCCCC(C1CCCCC1)C(C)C1CCCC1C | C1=C(CCc2cnns2)OCCC1 | 283.397 | 74.9565 | 1.94242 | 6 | 2 |
CC(C)C[C@H](ON)C(=O)NCC1(CO)CCCCC1 | 1,966,982,963 | GFGXQYZUHBSYON-LBPRGKRZSA-N | 272.389 | 1.35 | 0 | 10 | CDAE | null | CC(C)C[C@H](ON)C(=O)NCC1(CO)CCCCC1 | true | CCC(CC(C)C)C(C)CCC1(CC)CCCCC1 | C1CCCCC1 | 272.389 | 74.1289 | 1.3504 | 4 | 3 |
CC(F)(F)c1ccc([C@H](O)[C@@H]2CC[C@@H](CN)O2)nc1 | 2,111,155,108 | VRIBELRWLGADQI-DLOVCJGASA-N | 272.295 | 1.733 | 0 | 10 | CDAE | null | CC(F)(F)c1ccc([C@H](O)[C@@H]2CC[C@@H](CN)O2)nc1 | true | CCC1CCC(C(C)C2CCC(C(C)(C)C)CC2)C1 | c1ccc(CC2CCCO2)nc1 | 272.295 | 65.7142 | 1.733 | 4 | 2 |
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