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@H](CO[C@H]1C[C@H](OC)[C@H](OC)C1)[C@H]1CC1(F)F | 2,352,071,183 | FBMWIPRVGHGGGL-OOCWMUITSA-N | 279.327 | 1.439 | 0 | 10 | CDAE | null | CN[C@H](CO[C@H]1C[C@H](OC)[C@H](OC)C1)[C@H]1CC1(F)F | true | CCC1CC(CCC(CC)C2CC2(C)C)CC1CC | C1CCC(OCCC2CC2)C1 | 279.327 | 66.4697 | 1.4386 | 4 | 1 |
O=C(c1noc([C@@H]2CCCN2)n1)N1CC2(CC=CC2)C1 | 1,925,234,021 | DFPULEQWRZOFNX-JTQLQIEISA-N | 274.324 | 1.286 | 0 | 10 | CDAE | null | O=C(c1noc([C@@H]2CCCN2)n1)N1CC2(CC=CC2)C1 | true | CC(C1CCC(C2CCCC2)C1)C1CC2(CCCC2)C1 | O=C(c1noc(C2CCCN2)n1)N1CC2(CC=CC2)C1 | 274.324 | 70.9862 | 1.2863 | 5 | 1 |
COC(=O)[C@H](CF)NC(=O)c1cccc(F)c1Cl | 288,232,991 | KEVIKICAUXJNGN-QMMMGPOBSA-N | 277.654 | 1.72 | 0 | 10 | CDAE | null | COC(=O)[C@H](CF)NC(=O)c1cccc(F)c1Cl | true | CCC(C)C(CC)CC(C)C1CCCC(C)C1C | c1ccccc1 | 277.654 | 60.6552 | 1.72 | 3 | 1 |
CN1CCC2(CCN([C@H]3CCCCC3=O)CC2)C1 | 2,313,976,205 | HTJRVEQRSFBDNU-ZDUSSCGKSA-N | 250.386 | 1.916 | 0 | 10 | CDAE | null | CN1CCC2(CCN([C@H]3CCCCC3=O)CC2)C1 | true | CC1CCC2(CCC(C3CCCCC3C)CC2)C1 | O=C1CCCCC1N1CCC2(CCNC2)CC1 | 250.386 | 72.617 | 1.9158 | 3 | 0 |
CCCn1nccc1[C@H](OCCN)c1cccnn1 | 2,276,370,199 | IFMVAGMLKFFPKO-CYBMUJFWSA-N | 261.329 | 1.148 | 0 | 10 | CDAE | null | CCCn1nccc1[C@H](OCCN)c1cccnn1 | true | CCCCC(C1CCCCC1)C1CCCC1CCC | c1cnnc(Cc2ccn[nH]2)c1 | 261.329 | 71.3994 | 1.1478 | 6 | 1 |
CN[C@](CO)(CN1CC[C@@H]([C@@H]2CCCCO2)C1)C1CC1 | 2,153,030,857 | ZOQZOQKSCWVLKP-KBMXLJTQSA-N | 282.428 | 1.238 | 0 | 10 | CDAE | null | CN[C@](CO)(CN1CC[C@@H]([C@@H]2CCCCO2)C1)C1CC1 | true | CCC(CC)(CC1CCC(C2CCCCC2)C1)C1CC1 | C1CCC(C2CCN(CCC3CC3)C2)OC1 | 282.428 | 79.7385 | 1.2379 | 4 | 2 |
CC1(CNCC2(CO)COC2)CC(C(F)(F)F)C1 | 2,253,657,633 | FESLQKTUCUMMRN-UHFFFAOYSA-N | 267.291 | 1.564 | 0 | 10 | CDAE | null | CC1(CNCC2(CO)COC2)CC(C(F)(F)F)C1 | true | CCC1(CCCC2(C)CC(C(C)(C)C)C2)CCC1 | C1CC(CNCC2COC2)C1 | 267.291 | 60.0935 | 1.5635 | 3 | 2 |
NCCN1CCC(NC(=O)c2cc(N)cc(Cl)c2)CC1 | 2,191,682,281 | HNPSWDAWPZOBSB-UHFFFAOYSA-N | 296.802 | 1.075 | 0 | 10 | CDAE | null | NCCN1CCC(NC(=O)c2cc(N)cc(Cl)c2)CC1 | true | CCCC1CCC(CC(C)C2CC(C)CC(C)C2)CC1 | O=C(NC1CCNCC1)c1ccccc1 | 296.802 | 81.847 | 1.0751 | 4 | 3 |
COC(=O)[C@H]1C[C@@H]1COc1ccc2nccnc2n1 | 2,118,305,199 | JGIFRLKEAQIYCJ-BDAKNGLRSA-N | 259.265 | 1.213 | 0 | 10 | CDAE | null | COC(=O)[C@H]1C[C@@H]1COc1ccc2nccnc2n1 | true | CCC(C)C1CC1CCC1CCC2CCCCC2C1 | c1cnc2nc(OCC3CC3)ccc2n1 | 259.265 | 66.441 | 1.2127 | 6 | 0 |
CC[C@H](NC(=O)OC(C)(C)C)C(=O)c1nnn(C)c1C | 1,930,772,659 | UIHJEUXXXGAAGM-VIFPVBQESA-N | 282.344 | 1.61 | 0 | 10 | CDAE | null | CC[C@H](NC(=O)OC(C)(C)C)C(=O)c1nnn(C)c1C | true | CCC(CC(C)CC(C)(C)C)C(C)C1CCC(C)C1C | c1c[nH]nn1 | 282.344 | 73.5192 | 1.60952 | 6 | 1 |
CC(C)n1ncnc1[C@@H]1N[C@H](C[C@H]2CCOC2)CO1 | 1,885,469,275 | YOOQARVDBIZRPS-NQBHXWOUSA-N | 266.345 | 1.273 | 0 | 10 | CDAE | null | CC(C)n1ncnc1[C@@H]1N[C@H](C[C@H]2CCOC2)CO1 | true | CC(C)C1CCCC1C1CCC(CC2CCCC2)C1 | c1n[nH]c(C2NC(CC3CCOC3)CO2)n1 | 266.345 | 69.5667 | 1.2726 | 6 | 1 |
CC1(C)CC(S(=O)(=O)C[C@@H](N)C2CC(F)(F)C2)C1 | 2,260,535,965 | IQWFSHPNFLVEKL-SNVBAGLBSA-N | 281.368 | 1.962 | 0 | 10 | CDAE | null | CC1(C)CC(S(=O)(=O)C[C@@H](N)C2CC(F)(F)C2)C1 | true | CC(CC(C)(C)C1CC(C)(C)C1)C1CC(C)(C)C1 | O=S(=O)(CCC1CCC1)C1CCC1 | 281.368 | 66.2362 | 1.9624 | 3 | 1 |
O=C(NC[C@@]1(O)C[C@H]1C(F)(F)F)C1CC(F)(F)C1 | 2,321,056,492 | UFNXEGMFQYOBKL-SVRRBLITSA-N | 273.201 | 1.461 | 0 | 10 | CDAE | null | O=C(NC[C@@]1(O)C[C@H]1C(F)(F)F)C1CC(F)(F)C1 | true | CC(CCC1(C)CC1C(C)(C)C)C1CC(C)(C)C1 | O=C(NCC1CC1)C1CCC1 | 273.201 | 49.7925 | 1.4612 | 2 | 2 |
NC[C@H]1C[C@H](F)CN1C(=O)c1cc(O)cc(Cl)c1 | 2,066,946,483 | OPTWFWMMYBLJTI-VHSXEESVSA-N | 272.707 | 1.557 | 0 | 10 | CDAE | null | NC[C@H]1C[C@H](F)CN1C(=O)c1cc(O)cc(Cl)c1 | true | CCC1CC(C)CC1C(C)C1CC(C)CC(C)C1 | O=C(c1ccccc1)N1CCCC1 | 272.707 | 66.5087 | 1.5569 | 3 | 2 |
CCC[C@@H](COC)NC(=O)NC[C@@H](CC(=O)O)C(F)F | 2,179,995,827 | PMOYMAGBFXGXPR-BDAKNGLRSA-N | 296.314 | 1.457 | 0 | 10 | CDAE | null | CCC[C@@H](COC)NC(=O)NC[C@@H](CC(=O)O)C(F)F | true | CCCC(CCC)CC(C)CCC(CC(C)C)C(C)C | 296.314 | 68.8532 | 1.4567 | 3 | 3 | |
Cc1cc(F)ccc1CC(=O)[C@]1(O)CN[C@H]2CCC[C@H]21 | 1,926,001,139 | VVZAYUKFVBJQKG-YCPHGPKFSA-N | 277.339 | 1.749 | 0 | 10 | CDAE | null | Cc1cc(F)ccc1CC(=O)[C@]1(O)CN[C@H]2CCC[C@H]21 | true | CC1CCC(CC(C)C2(C)CCC3CCCC32)C(C)C1 | O=C(Cc1ccccc1)C1CNC2CCCC21 | 277.339 | 73.9295 | 1.74872 | 3 | 2 |
CCC[C@H](NC(=O)c1ccc(C)nc1Cl)c1nn[nH]n1 | 736,431,310 | LIXKZLQWAYAVHR-VIFPVBQESA-N | 294.746 | 1.828 | 0 | 10 | CDAE | null | CCC[C@H](NC(=O)c1ccc(C)nc1Cl)c1nn[nH]n1 | true | CCCC(CC(C)C1CCC(C)CC1C)C1CCCC1 | O=C(NCc1nn[nH]n1)c1cccnc1 | 294.746 | 73.2769 | 1.82772 | 5 | 2 |
Cc1cccc([C@@H](O)CN2CCC([C@@H](O)CO)CC2)c1 | 1,963,060,804 | FHOSFPDHYBIOLI-HOTGVXAUSA-N | 279.38 | 1.094 | 0 | 10 | CDAE | null | Cc1cccc([C@@H](O)CN2CCC([C@@H](O)CO)CC2)c1 | true | CCC(C)C1CCC(CC(C)C2CCCC(C)C2)CC1 | c1ccc(CCN2CCCCC2)cc1 | 279.38 | 78.3954 | 1.09362 | 4 | 3 |
O=C(O)C1C[C@@H]2C[C@H](C1)CN(C(=O)[C@@H]1C[C@@H]1CF)C2 | 2,271,032,483 | KZLRGTUOEBQUEL-FXVHWTKVSA-N | 269.316 | 1.551 | 0 | 10 | CDAE | null | O=C(O)C1C[C@@H]2C[C@H](C1)CN(C(=O)[C@@H]1C[C@@H]1CF)C2 | true | CCC1CC1C(C)C1CC2CC(CC(C(C)C)C2)C1 | O=C(C1CC1)N1CC2CCCC(C2)C1 | 269.316 | 66.1088 | 1.5513 | 2 | 1 |
C[C@@H]1O[C@]2([C@H](O)c3ccc4c(c3)ncn4C)C[C@@]1(N)C2 | 2,280,652,369 | JDRPYEOLLDBFSY-FLCCKXIQSA-N | 273.336 | 1.256 | 0 | 10 | CDAE | null | C[C@@H]1O[C@]2([C@H](O)c3ccc4c(c3)ncn4C)C[C@@]1(N)C2 | true | CC1CCC2CC(C(C)C34CC(C)C(C)(C3)C4)CCC12 | c1nc2cc(CC34CC(CO3)C4)ccc2[nH]1 | 273.336 | 75.1042 | 1.2555 | 5 | 2 |
Cc1cc(CN2C[C@H]3CNCC[C@@H]3C2=O)cs1 | 384,076,114 | RVMMGZJCVLJIIT-NEPJUHHUSA-N | 250.367 | 1.624 | 0 | 10 | CDAE | null | Cc1cc(CN2C[C@H]3CNCC[C@@H]3C2=O)cs1 | true | CC1CCC(CC2CC3CCCCC3C2C)C1 | O=C1C2CCNCC2CN1Cc1ccsc1 | 250.367 | 68.9397 | 1.62442 | 3 | 1 |
CC[C@@H]1CN([C@H]2C[C@@H]3CC[C@H](C2)N3C)CCCN1 | 2,037,422,905 | IXGPYTQBBXIWOI-APIJFGDWSA-N | 251.418 | 1.686 | 0 | 10 | CDAE | null | CC[C@@H]1CN([C@@H]2C[C@H]3CC[C@@H](C2)N3C)CCCN1 | false | CCC1CCCCC(C2CC3CCC(C2)C3C)C1 | C1CNCCN(C2CC3CCC(C2)N3)C1 | 251.418 | 75.8667 | 1.6855 | 3 | 1 |
C[C@H](C(=O)O)[C@H](C)C(=O)N[C@@H](CCO)C1CCCC1 | 725,023,585 | UXAPYHBCCCUHOQ-NHCYSSNCSA-N | 271.357 | 1.401 | 0 | 10 | CDAE | null | C[C@H](C(=O)O)[C@H](C)C(=O)N[C@@H](CCO)C1CCCC1 | true | CCCC(CC(C)C(C)C(C)C(C)C)C1CCCC1 | C1CCCC1 | 271.357 | 71.5553 | 1.4006 | 3 | 3 |
CC(C)CN(C[C@@H]1CCCN1)C(=O)CN1CCCC1 | 2,092,368,687 | KYQVAJCOHIPVMS-AWEZNQCLSA-N | 267.417 | 1.319 | 0 | 10 | CDAE | null | CC(C)CN(C[C@@H]1CCCN1)C(=O)CN1CCCC1 | true | CC(C)CC(CC1CCCC1)C(C)CC1CCCC1 | O=C(CN1CCCC1)NCC1CCCN1 | 267.417 | 78.1167 | 1.3188 | 3 | 1 |
CN[C@H](c1ncco1)[C@H](O)c1snnc1C1CCC1 | 2,349,959,623 | JHDOKDUSOUOFFG-UWVGGRQHSA-N | 280.353 | 1.788 | 0 | 10 | CDAE | null | CN[C@H](c1ncco1)[C@H](O)c1snnc1C1CCC1 | true | CCC(C1CCCC1)C(C)C1CCCC1C1CCC1 | c1coc(CCc2snnc2C2CCC2)n1 | 280.353 | 69.7645 | 1.7877 | 7 | 2 |
C[C@H]1CCCC[C@]1(CN)NS(=O)(=O)N(C)C1CCC1 | 2,089,252,112 | PLRKZXLXUOBFHD-WCQYABFASA-N | 289.445 | 1.213 | 0 | 10 | CDAE | null | C[C@H]1CCCC[C@]1(CN)NS(=O)(=O)N(C)C1CCC1 | true | CCC1(CC(C)(C)C(C)C2CCC2)CCCCC1C | O=S(=O)(NC1CCCCC1)NC1CCC1 | 289.445 | 76.8749 | 1.2127 | 3 | 2 |
C[C@@H](c1cncc(Cl)c1)N1CCC[C@H](NCCO)C1 | 2,119,324,527 | KJDXLNSKLFIFHX-FZMZJTMJSA-N | 283.803 | 1.842 | 0 | 10 | CDAE | null | C[C@@H](c1cncc(Cl)c1)N1CCC[C@H](NCCO)C1 | true | CCCCC1CCCC(C(C)C2CCCC(C)C2)C1 | c1cncc(CN2CCCCC2)c1 | 283.803 | 77.3455 | 1.8423 | 4 | 2 |
CCc1nn(C[C@@H]2CCCS2(=O)=O)c(CC)c1C(C)=O | 694,437,851 | AQDOOCHYGVSIHE-NSHDSACASA-N | 298.408 | 1.788 | 0 | 10 | CDAE | null | CCc1nn(C[C@@H]2CCCS2(=O)=O)c(CC)c1C(C)=O | true | CCC1CC(CC2CCCC2(C)C)C(CC)C1C(C)C | O=S1(=O)CCCC1Cn1cccn1 | 298.408 | 77.7963 | 1.7877 | 5 | 0 |
COC[C@@](C)(CN[C@H]1CCC[C@@H]2CN(C)C[C@@H]21)OC | 2,332,534,045 | ZNWFTENQZJGCPP-CBBWQLFWSA-N | 270.417 | 1.358 | 0 | 10 | CDAE | null | COC[C@@](C)(CN[C@H]1CCC[C@@H]2CN(C)C[C@@H]21)OC | true | CCCC(C)(CC)CCC1CCCC2CC(C)CC12 | C1CCC2CNCC2C1 | 270.417 | 77.4087 | 1.3578 | 4 | 1 |
COC(=O)NCCCNC[C@H]1CC2(CCCC2)O1 | 2,069,240,496 | ALXBKGJJRHDYDA-LLVKDONJSA-N | 256.346 | 1.424 | 0 | 10 | CDAE | null | COC(=O)NCCCNC[C@H]1CC2(CCCC2)O1 | true | CCC(C)CCCCCCC1CC2(CCCC2)C1 | C1CCC2(C1)CCO2 | 256.346 | 68.5834 | 1.4238 | 4 | 2 |
C[C@](CCCN)(C[C@@]12CCOC[C@@H]1C2)OCCC(=O)O | 2,292,356,556 | QJALWJGZOQRPQJ-QEJZJMRPSA-N | 285.384 | 1.792 | 0 | 10 | CDAE | null | C[C@](CCCN)(C[C@@]12CCOC[C@@H]1C2)OCCC(=O)O | true | CCCCC(C)(CCCC(C)C)CC12CCCCC1C2 | C1CC2CC2CO1 | 285.384 | 75.4912 | 1.792 | 4 | 2 |
CN(CCNC(=O)c1ccccn1)C[C@@H]1C[C@]12CCOC2 | 1,480,836,280 | GBFRMHVPGDFBBX-BBRMVZONSA-N | 289.379 | 1.17 | 0 | 10 | CDAE | null | CN(CCNC(=O)c1ccccn1)C[C@@H]1C[C@]12CCOC2 | true | CC(CCCC(C)C1CCCCC1)CC1CC12CCCC2 | O=C(NCCNCC1CC12CCOC2)c1ccccn1 | 289.379 | 80.0432 | 1.1698 | 4 | 1 |
CN(CCN1CCOC(C)(C)C1)C(=O)[C@@H]1[C@H]2CCCC[C@H]21 | 345,411,470 | LAXOVBIJFFMCMD-FICVDOATSA-N | 294.439 | 1.992 | 0 | 10 | CDAE | null | CN(CCN1CCOC(C)(C)C1)C(=O)[C@H]1[C@@H]2CCCC[C@@H]21 | false | CC(CCC1CCCC(C)(C)C1)C(C)C1C2CCCCC21 | O=C(NCCN1CCOCC1)C1C2CCCCC21 | 294.439 | 83.046 | 1.9918 | 3 | 0 |
C[C@](C(=O)O)(C1CCC1)N1[C@H]2CC[C@@H]1C[C@H]2CO | 2,323,198,605 | CULGIMIZYLVIKB-WSXWTOPLSA-N | 253.342 | 1.475 | 0 | 10 | CDAE | null | C[C@](C(=O)O)(C1CCC1)N1[C@@H]2CC[C@H]1[C@H](CO)C2 | false | CCC1CC2CCC1C2C(C)(C(C)C)C1CCC1 | C1CC(CN2C3CCC2CC3)C1 | 253.342 | 67.2236 | 1.475 | 3 | 2 |
NCc1ccc(NC(=O)N2CCC[C@@H]2CO)cc1Cl | 2,266,908,660 | SPHZMRKNQHJGJR-LLVKDONJSA-N | 283.759 | 1.787 | 0 | 10 | CDAE | null | NCc1ccc(NC(=O)N2CCC[C@@H]2CO)cc1Cl | true | CCC1CCC(CC(C)C2CCCC2CC)CC1C | O=C(Nc1ccccc1)N1CCCC1 | 283.759 | 75.1759 | 1.7873 | 3 | 3 |
Nc1ccc(F)cc1CN1CCO[C@H]([C@@H]2CCCO2)C1 | 2,171,773,176 | OMWLGGPVSYXMQN-GJZGRUSLSA-N | 280.343 | 1.788 | 0 | 10 | CDAE | null | Nc1ccc(F)cc1CN1CCO[C@H]([C@@H]2CCCO2)C1 | true | CC1CCC(C)C(CC2CCCC(C3CCCC3)C2)C1 | c1ccc(CN2CCOC(C3CCCO3)C2)cc1 | 280.343 | 74.8034 | 1.7877 | 4 | 1 |
N[C@H]1CN(Cc2ccn3nccc3c2)C2(CCC2)C1 | 2,111,390,629 | UQRFQMPWZNVXNM-CYBMUJFWSA-N | 256.353 | 1.79 | 0 | 10 | CDAE | null | N[C@H]1CN(Cc2ccn3nccc3c2)C2(CCC2)C1 | true | CC1CC(CC2CCC3CCCC3C2)C2(CCC2)C1 | c1cc2cc(CN3CCCC34CCC4)ccn2n1 | 256.353 | 74.7764 | 1.79 | 4 | 1 |
CNCCC[C@H](C)N1CC[C@@H]2CC[C@H](O)C[C@H]2C1 | 2,083,635,971 | KUCFILUIRHYNHE-AJNGGQMLSA-N | 254.418 | 1.857 | 0 | 10 | CDAE | null | CNCCC[C@H](C)N1CC[C@@H]2CC[C@H](O)C[C@H]2C1 | true | CCCCCC(C)C1CCC2CCC(C)CC2C1 | C1CCC2CNCCC2C1 | 254.418 | 75.6505 | 1.8574 | 3 | 2 |
CN(C)CC(C)(C)C(=O)N1CCC[C@H](c2ncc[nH]2)C1 | 1,968,894,566 | XKLWNTIVPBFXLO-LBPRGKRZSA-N | 278.4 | 1.704 | 0 | 10 | CDAE | null | CN(C)CC(C)(C)C(=O)N1CCC[C@H](c2ncc[nH]2)C1 | true | CC(C)CC(C)(C)C(C)C1CCCC(C2CCCC2)C1 | c1c[nH]c(C2CCCNC2)n1 | 278.4 | 79.4777 | 1.7035 | 3 | 1 |
CC(C)c1nc(=N[C@H](C)Cn2cccn2)[nH]s1 | 1,999,658,158 | RKWUUTSDKLPNCP-SECBINFHSA-N | 251.359 | 1.781 | 0 | 10 | CDAE | null | CC(C)c1nc(=N[C@H](C)Cn2cccn2)[nH]s1 | true | CC(CC1CCCC1)CC1CCC(C(C)C)C1 | c1cnn(CCN=c2ncs[nH]2)c1 | 251.359 | 67.8057 | 1.7805 | 5 | 1 |
CCCN[C@H](COCCCN(C)C)c1cn(CC)nn1 | 2,175,815,495 | NVOLHQBCZGEWGQ-CQSZACIVSA-N | 283.42 | 1.307 | 0 | 10 | CDAE | null | CCCN[C@H](COCCCN(C)C)c1cn(CC)nn1 | true | CCCCC(CCCCCC(C)C)C1CCC(CC)C1 | c1c[nH]nn1 | 283.42 | 80.7207 | 1.307 | 6 | 1 |
C[C@]12CCO[C@](CN3CCC4(CC3)C[C@H](O)CO4)(C1)C2 | 2,193,673,676 | ZWPZZEOXBCTMOW-OFQRWUPVSA-N | 281.396 | 1.561 | 0 | 10 | CDAE | null | C[C@]12CCO[C@](CN3CCC4(CC3)C[C@H](O)CO4)(C1)C2 | true | CC1CCC2(CCC(CC34CCCC(C)(C3)C4)CC2)C1 | C1COC2(C1)CCN(CC13CC(CCO1)C3)CC2 | 281.396 | 75.6218 | 1.5614 | 4 | 1 |
CC[C@H](C)C[C@H](N)C(=O)N1C[C@H](C)[C@H](O)C[C@@H]1C | 2,032,207,490 | MGMZAKZNYMJMJR-PJSNJIKXSA-N | 256.39 | 1.368 | 0 | 10 | CDAE | null | CC[C@H](C)C[C@H](N)C(=O)N1C[C@H](C)[C@H](O)C[C@@H]1C | true | CCC(C)CC(C)C(C)C1CC(C)C(C)CC1C | C1CCNCC1 | 256.39 | 73.0102 | 1.3677 | 3 | 2 |
CC(C)CN1C[C@H](O)[C@H](NCc2nccn2C(C)C)C1 | 2,156,904,391 | CHNGUSDFWLMYOZ-KGLIPLIRSA-N | 280.416 | 1.255 | 0 | 10 | CDAE | null | CC(C)CN1C[C@H](O)[C@H](NCc2nccn2C(C)C)C1 | true | CC(C)CC1CC(C)C(CCC2CCCC2C(C)C)C1 | c1c[nH]c(CNC2CCNC2)n1 | 280.416 | 80.5245 | 1.2547 | 5 | 2 |
N=C(N)[C@H]1CN(Cc2ccc(F)c(Cl)c2)CCO1 | 231,056,374 | IINYFMYHRPHHPZ-LLVKDONJSA-N | 271.723 | 1.616 | 0 | 10 | CDAE | null | N=C(N)[C@H]1CN(Cc2ccc(F)c(Cl)c2)CCO1 | true | CC(C)C1CCCC(CC2CCC(C)C(C)C2)C1 | c1ccc(CN2CCOCC2)cc1 | 271.723 | 68.3411 | 1.61587 | 3 | 2 |
CN(CCC1(N)CCCC1)Cc1cccn2nncc12 | 2,186,046,175 | IDKMLWIXFKCWQK-UHFFFAOYSA-N | 273.384 | 1.823 | 0 | 10 | CDAE | null | CN(CCC1(N)CCCC1)Cc1cccn2nncc12 | true | CC(CCC1(C)CCCC1)CC1CCCC2CCCC21 | c1cc(CNCCC2CCCC2)c2cnnn2c1 | 273.384 | 79.3244 | 1.8227 | 5 | 1 |
CC(C)S(=O)(=O)C[C@H](C)N[C@H]1C[C@@H]2CSC[C@@H]2C1 | 2,051,025,152 | ICEMMZGDXODKRG-WUHRBBMRSA-N | 291.482 | 1.929 | 0 | 10 | CDAE | null | CC(C)S(=O)(=O)C[C@H](C)N[C@@H]1C[C@H]2CSC[C@H]2C1 | false | CC(CC1CC2CCCC2C1)CC(C)(C)C(C)C | C1CC2CSCC2C1 | 291.482 | 78.8475 | 1.9293 | 4 | 1 |
CC(C)CSCCCNC(=O)CCc1cnn(C)n1 | 827,367,828 | DUUSLYBHFBVHQJ-UHFFFAOYSA-N | 284.429 | 1.643 | 0 | 10 | CDAE | null | CC(C)CSCCCNC(=O)CCc1cnn(C)n1 | true | CC(C)CCCCCCC(C)CCC1CCC(C)C1 | c1cn[nH]n1 | 284.429 | 79.1137 | 1.6432 | 5 | 1 |
CNC[C@@H]1CC[C@@H](CN(C)C[C@]23COC[C@H]2C3(F)F)C1 | 2,355,998,354 | LYTALAVYCGZDTA-SYQHCUMBSA-N | 288.382 | 1.836 | 0 | 10 | CDAE | null | CNC[C@@H]1CC[C@@H](CN(C)C[C@]23COC[C@H]2C3(F)F)C1 | true | CCCC1CCC(CC(C)CC23CCCC2C3(C)C)C1 | C1CCC(CNCC23COCC2C3)C1 | 288.382 | 73.9437 | 1.8356 | 3 | 1 |
CN[C@@H](c1cc(C)nc(C)c1)[C@@]1(O)CN2CCC1CC2 | 2,238,635,283 | YMURTPMFUNYJDQ-JKSUJKDBSA-N | 275.396 | 1.416 | 0 | 10 | CDAE | null | CN[C@@H](c1cc(C)nc(C)c1)[C@@]1(O)CN2CCC1CC2 | true | CCC(C1CC(C)CC(C)C1)C1(C)CC2CCC1CC2 | c1cc(CC2CN3CCC2CC3)ccn1 | 275.396 | 79.6255 | 1.41564 | 4 | 2 |
Cc1cc([C@H](C)NC(=O)N2CCC(C(N)=O)CC2)c(C)o1 | 67,727,270 | XQGWMJQXQYWHGV-JTQLQIEISA-N | 293.367 | 1.864 | 0 | 10 | CDAE | null | Cc1cc([C@H](C)NC(=O)N2CCC(C(N)=O)CC2)c(C)o1 | true | CC1CC(C)C(C(C)CC(C)C2CCC(C(C)C)CC2)C1 | O=C(NCc1ccoc1)N1CCCCC1 | 293.367 | 78.6201 | 1.86434 | 3 | 2 |
CCOC(=O)CCC(=O)Nc1ncn(C(C)C)n1 | 593,230,457 | UUDIKRYRMDXNKE-UHFFFAOYSA-N | 254.29 | 1.141 | 0 | 10 | CDAE | null | CCOC(=O)CCC(=O)Nc1ncn(C(C)C)n1 | true | CCCC(C)CCC(C)CC1CCC(C(C)C)C1 | c1nc[nH]n1 | 254.29 | 64.9037 | 1.1408 | 6 | 1 |
CCCOC[C@H]1CCCN1c1nc(F)ncc1N | 2,041,054,870 | YAXHZQNLEZXHKO-SECBINFHSA-N | 254.309 | 1.593 | 0 | 10 | CDAE | null | CCCOC[C@H]1CCCN1c1nc(F)ncc1N | true | CCCCCC1CCCC1C1CC(C)CCC1C | c1cc(N2CCCC2)ncn1 | 254.309 | 67.8804 | 1.5933 | 5 | 1 |
CO[C@@H]1C[C@@H]2C[C@@](N[C@@H]3[C@H]4CCC[C@H]43)(C(=O)O)[C@H]2C1 | 2,348,756,280 | ZDRJVQIIOHVUSI-DHEGVLMOSA-N | 265.353 | 1.643 | 0 | 10 | CDAE | null | CO[C@@H]1C[C@@H]2C[C@@](N[C@H]3[C@@H]4CCC[C@@H]43)(C(=O)O)[C@H]2C1 | false | CCC1CC2CC(CC3C4CCCC43)(C(C)C)C2C1 | C1CC2CC(NC3C4CCCC43)C2C1 | 265.353 | 69.7495 | 1.6428 | 3 | 2 |
CN[C@@H](c1cc(N(C)C)ncn1)[C@@]1(O)C[C@@H]2CC[C@@H]2C1 | 2,158,048,693 | HRGXCXPMQXYEOX-IDTSFGKNSA-N | 276.384 | 1.354 | 0 | 10 | CDAE | null | CN[C@@H](c1cc(N(C)C)ncn1)[C@]1(O)C[C@H]2CC[C@H]2C1 | false | CCC(C1CCCC(C(C)C)C1)C1(C)CC2CCC2C1 | c1cc(CC2CC3CCC3C2)ncn1 | 276.384 | 78.5575 | 1.3542 | 5 | 2 |
CN(Cc1ccc(Cl)nc1)C(=O)[C@@H]1CCOC1 | 119,551,828 | DHOOLMOYEBODLT-SNVBAGLBSA-N | 254.717 | 1.73 | 0 | 10 | CDAE | null | CN(Cc1ccc(Cl)nc1)C(=O)[C@@H]1CCOC1 | true | CC1CCC(CC(C)C(C)C2CCCC2)CC1 | O=C(NCc1cccnc1)C1CCOC1 | 254.717 | 64.647 | 1.7299 | 3 | 0 |
CN[C@]1(C(N)=O)CCC[C@@H](O[C@@H]2C=CCC2)[C@H]1C | 2,328,183,011 | HGBGXEKQKAMBBR-HKUMRIAESA-N | 252.358 | 1.354 | 0 | 10 | CDAE | null | CN[C@]1(C(N)=O)CCC[C@@H](O[C@@H]2C=CCC2)[C@H]1C | true | CCC1(C(C)C)CCCC(CC2CCCC2)C1C | C1=CC(OC2CCCCC2)CC1 | 252.358 | 71.0351 | 1.3537 | 3 | 2 |
OCc1cc(=NC[C@@H]2CCN2C2CC2)c(Cl)c[nH]1 | 2,314,747,094 | XPMGYKJLHPLBGT-NSHDSACASA-N | 267.76 | 1.298 | 0 | 10 | CDAE | null | OCc1cc(=NC[C@@H]2CCN2C2CC2)c(Cl)c[nH]1 | true | CCC1CCC(C)C(CCC2CCC2C2CC2)C1 | c1cc(=NCC2CCN2C2CC2)cc[nH]1 | 267.76 | 70.2885 | 1.2978 | 3 | 2 |
CC1(C)NC(=O)O[C@@H]1CN(Cc1ccccc1)C1COC1 | 2,210,028,255 | ALIRJTCUKCNSDI-CQSZACIVSA-N | 290.363 | 1.774 | 0 | 10 | CDAE | null | CC1(C)NC(=O)O[C@@H]1CN(Cc1ccccc1)C1COC1 | true | CC1CC(CC(CC2CCCCC2)C2CCC2)C(C)(C)C1 | O=C1NCC(CN(Cc2ccccc2)C2COC2)O1 | 290.363 | 78.9427 | 1.7744 | 4 | 1 |
Nc1ccc(N[C@H]2C[C@H]3[C@@H]4CC[C@@H](O4)[C@@H]23)c(C(=O)O)c1 | 2,356,936,076 | BVURJDRLCFSSKY-DDNRWTCHSA-N | 274.32 | 1.945 | 0 | 10 | CDAE | null | Nc1ccc(N[C@H]2C[C@@H]3[C@H]2[C@H]2CC[C@@H]3O2)c(C(=O)O)c1 | false | CC1CCC(CC2CC3C4CCC(C4)C23)C(C(C)C)C1 | c1ccc(NC2CC3C4CCC(O4)C23)cc1 | 274.32 | 74.7164 | 1.9448 | 4 | 3 |
Cc1nnccc1C(=O)NCC1CC2(CC(N)C2)C1 | 2,108,263,390 | MLZFMEFSKPRBTH-UHFFFAOYSA-N | 260.341 | 1.032 | 0 | 10 | CDAE | null | Cc1nnccc1C(=O)NCC1CC2(CC(N)C2)C1 | true | CC1CC2(C1)CC(CCC(C)C1CCCCC1C)C2 | O=C(NCC1CC2(CCC2)C1)c1ccnnc1 | 260.341 | 71.4686 | 1.03232 | 4 | 2 |
CCCN[C@H](c1cnn[nH]1)c1ncnn1CC(C)C | 2,103,416,948 | NZARJJNGQZHDEG-LLVKDONJSA-N | 263.349 | 1.141 | 0 | 10 | CDAE | null | CCCN[C@H](c1cnn[nH]1)c1ncnn1CC(C)C | true | CCCCC(C1CCCC1)C1CCCC1CC(C)C | c1n[nH]c(Cc2cnn[nH]2)n1 | 263.349 | 71.3794 | 1.1412 | 6 | 2 |
N=C(NO)c1ncccc1CN1CC[C@@]2(CCCO2)C1 | 2,145,052,442 | ZQJBSSVJPHEMOD-AWEZNQCLSA-N | 276.34 | 1.141 | 0 | 10 | CDAE | null | N=C(NO)c1ncccc1CN1CC[C@@]2(CCCO2)C1 | true | CCC(C)C1CCCCC1CC1CCC2(CCCC2)C1 | c1cncc(CN2CCC3(CCCO3)C2)c1 | 276.34 | 73.7989 | 1.14067 | 5 | 3 |
COc1cc([C@H](Cc2cn3ccsc3n2)NN)sn1 | 400,327,946 | ZRZKSAVWOVJNLQ-QMMMGPOBSA-N | 295.393 | 1.608 | 0 | 10 | CDAE | null | COc1cc([C@H](Cc2cn3ccsc3n2)NN)sn1 | true | CCC1CCC(C(CC)CC2CC3CCCC3C2)C1 | c1cc(CCc2cn3ccsc3n2)sn1 | 295.393 | 75.5031 | 1.608 | 8 | 2 |
C[C@@H]1CC[C@@](O)(CNC(=O)[C@H]2CCCCNC2)C1 | 2,081,788,264 | IIZSTZOFPSXTKZ-DYEKYZERSA-N | 254.374 | 1.043 | 0 | 10 | CDAE | null | C[C@@H]1CC[C@@](O)(CNC(=O)[C@H]2CCCCNC2)C1 | true | CC1CCC(C)(CCC(C)C2CCCCCC2)C1 | O=C(NCC1CCCC1)C1CCCCNC1 | 254.374 | 71.1852 | 1.0434 | 3 | 3 |
CN=c1cc(CN(C)C[C@]23CCOC[C@H]2C3)nc(C)[nH]1 | 2,194,481,229 | PXAVDKKZOCBCQB-IUODEOHRSA-N | 276.384 | 1.107 | 0 | 10 | CDAE | null | CN=c1cc(CN(C)C[C@]23CCOC[C@H]2C3)nc(C)[nH]1 | true | CCC1CC(C)CC(CC(C)CC23CCCCC2C3)C1 | N=c1cc(CNCC23CCOCC2C3)nc[nH]1 | 276.384 | 77.1217 | 1.10702 | 4 | 1 |
CCc1cnnc([C@H](N)[C@H](O)[C@@H]2CC23CCCC3)c1 | 2,273,126,403 | XKHDNSKWSLALRT-FPMFFAJLSA-N | 261.369 | 1.98 | 0 | 10 | CDAE | null | CCc1cnnc([C@H](N)[C@H](O)[C@@H]2CC23CCCC3)c1 | true | CCC1CCCC(C(C)C(C)C2CC23CCCC3)C1 | c1cnnc(CCC2CC23CCCC3)c1 | 261.369 | 73.3532 | 1.98 | 4 | 2 |
CN1CCC12CC(CN[C@@H]1C[C@H]3[C@H]4CC[C@@H](O4)[C@@H]13)C2 | 2,132,169,525 | JCEFCWNYTLVUEE-UUIRPPLBSA-N | 262.397 | 1.626 | 0 | 10 | CDAE | null | CN1CCC12CC(CN[C@@H]1C[C@@H]3[C@H]1[C@H]1CC[C@H]3O1)C2 | false | CC1CCC12CC(CCC1CC3C4CCC(C4)C13)C2 | C1CC2(CC(CNC3CC4C5CCC(O5)C34)C2)N1 | 262.397 | 73.9847 | 1.6262 | 3 | 1 |
CCn1ncnc1CN1C[C@H](C(C)C)NCC[C@H]1C | 250,450,994 | LQNJTNLQLYCIQE-CHWSQXEVSA-N | 265.405 | 1.506 | 0 | 10 | CDAE | null | CCn1ncnc1CN1C[C@H](C(C)C)NCC[C@H]1C | true | CCC1CCCC1CC1CC(C(C)C)CCCC1C | c1n[nH]c(CN2CCCNCC2)n1 | 265.405 | 76.8137 | 1.5064 | 5 | 1 |
COc1cc(CN(C)c2ncc(N)s2)cc(OC)n1 | 2,110,725,641 | FNWYEEORPBNTNH-UHFFFAOYSA-N | 280.353 | 1.774 | 0 | 10 | CDAE | null | COc1cc(CN(C)c2ncc(N)s2)cc(OC)n1 | true | CCC1CC(CC)CC(CC(C)C2CCC(C)C2)C1 | c1cc(CNc2nccs2)ccn1 | 280.353 | 75.9744 | 1.7739 | 7 | 1 |
CC[C@@H]1C[C@H]1NC(=O)Nc1cc(COC)ncn1 | 515,032,638 | VPQDBUZZITWNSJ-PSASIEDQSA-N | 250.302 | 1.543 | 0 | 10 | CDAE | null | CC[C@@H]1C[C@H]1NC(=O)Nc1cc(COC)ncn1 | true | CCCC1CCCC(CC(C)CC2CC2CC)C1 | O=C(Nc1ccncn1)NC1CC1 | 250.302 | 67.0854 | 1.543 | 4 | 2 |
COC[C@@H]1CCOCCN1C[C@H]1CC2(CCCC2)O1 | 2,133,028,979 | CVUXAQFNJJFHGU-UONOGXRCSA-N | 269.385 | 1.825 | 0 | 10 | CDAE | null | COC[C@@H]1CCOCCN1C[C@H]1CC2(CCCC2)O1 | true | CCCC1CCCCCC1CC1CC2(CCCC2)C1 | C1COCCN(CC2CC3(CCCC3)O2)C1 | 269.385 | 73.362 | 1.8254 | 4 | 0 |
CCCN[C@H](CN1C[C@H](OC)CC1=O)C1CC2(CC2)C1 | 2,203,761,157 | OCQXFAAUIZXAKF-ZIAGYGMSSA-N | 280.412 | 1.792 | 0 | 10 | CDAE | null | CCCN[C@H](CN1C[C@H](OC)CC1=O)C1CC2(CC2)C1 | true | CCCCC(CC1CC(CC)CC1C)C1CC2(CC2)C1 | O=C1CCCN1CCC1CC2(CC2)C1 | 280.412 | 78.4667 | 1.7921 | 3 | 1 |
CC(C)(C)[C@H](NC(=O)N[C@@H]1C[C@@H]2CCC[C@@H]21)C(=O)O | 929,057,460 | HCNRCVGOSWNXHP-UKKRHICBSA-N | 268.357 | 1.974 | 0 | 10 | CDAE | null | CC(C)(C)[C@H](NC(=O)N[C@@H]1C[C@@H]2CCC[C@@H]21)C(=O)O | true | CC(CC1CC2CCCC21)CC(C(C)C)C(C)(C)C | C1CC2CCC2C1 | 268.357 | 71.7822 | 1.9735 | 2 | 3 |
CC(C)C[C@@H](NC(=O)/C(C#N)=C\NC1CCCC1)C(=O)O | 217,154,839 | MYXFIRDENMFMNW-PRWOLLLXSA-N | 293.367 | 1.542 | 0 | 10 | CDAE | null | CC(C)C[C@@H](NC(=O)/C(C#N)=C\NC1CCCC1)C(=O)O | true | CCC(CCC1CCCC1)C(C)CC(CC(C)C)C(C)C | C1CCCC1 | 293.367 | 78.1092 | 1.54158 | 4 | 3 |
Cc1nc(C)c(CC(=O)C[C@@H]2CSCCN2)s1 | 691,271,047 | BSAOTFVEKUJMTO-SNVBAGLBSA-N | 270.423 | 1.967 | 0 | 10 | CDAE | null | Cc1nc(C)c(CC(=O)C[C@@H]2CSCCN2)s1 | true | CC(CC1CCCCC1)CC1CC(C)CC1C | O=C(Cc1cncs1)CC1CSCCN1 | 270.423 | 74.0317 | 1.96664 | 5 | 1 |
Cc1nnc(=NCc2cc(C(F)(F)F)no2)[nH]c1C | 1,965,557,371 | BJJMEENAZSOFOU-UHFFFAOYSA-N | 273.218 | 1.529 | 0 | 10 | CDAE | null | Cc1nnc(=NCc2cc(C(F)(F)F)no2)[nH]c1C | true | CC1CCC(CCC2CCC(C(C)(C)C)C2)CC1C | c1c[nH]c(=NCc2ccno2)nn1 | 273.218 | 56.6287 | 1.52924 | 5 | 1 |
CC(C)(C)OC(=O)CN[S@@](=O)c1ccccc1 | 2,010,165,757 | CFHNRLZGDGUDSK-KRWDZBQOSA-N | 255.339 | 1.641 | 0 | 10 | CDAE | null | CC(C)(C)OC(=O)CN[S@@](=O)c1ccccc1 | true | CC(CCC(C)C1CCCCC1)CC(C)(C)C | c1ccccc1 | 255.339 | 66.6981 | 1.6405 | 3 | 1 |
C[C@@H](CNCC1(O)CCC(C(=O)O)CC1)OC(C)(C)C | 2,192,165,766 | IIILOVWPTIQOOL-BZUNDVKYSA-N | 287.4 | 1.786 | 0 | 10 | CDAE | null | C[C@@H](CNCC1(O)CCC(C(=O)O)CC1)OC(C)(C)C | true | CC(CCCC1(C)CCC(C(C)C)CC1)CC(C)(C)C | C1CCCCC1 | 287.4 | 77.7133 | 1.7855 | 4 | 3 |
CCN=c1cc(C(=O)N[C@H]2CCC3(CCC3)C2)nc[nH]1 | 2,161,866,343 | TUMNXZIKORBANA-NSHDSACASA-N | 274.368 | 1.783 | 0 | 10 | CDAE | null | CCN=c1cc(C(=O)N[C@H]2CCC3(CCC3)C2)nc[nH]1 | true | CCCC1CCCC(C(C)CC2CCC3(CCC3)C2)C1 | N=c1cc(C(=O)NC2CCC3(CCC3)C2)nc[nH]1 | 274.368 | 76.0809 | 1.7829 | 3 | 2 |
CC(C)(C)OCCOC(=O)C[C@@H]1CNC2(CC2)CO1 | 2,128,562,453 | VVHOOJYYYZTUPT-LLVKDONJSA-N | 271.357 | 1.256 | 0 | 10 | CDAE | null | CC(C)(C)OCCOC(=O)C[C@@H]1CNC2(CC2)CO1 | true | CC(CCCCC(C)(C)C)CC1CCC2(CC1)CC2 | C1COCC2(CC2)N1 | 271.357 | 70.9887 | 1.2558 | 5 | 1 |
CCN=c1[nH]cc(Cl)c(=N[C@H]2CC[C@@H](COC)C2)[nH]1 | 1,918,599,290 | FSCLBPRLPQRTLB-ZJUUUORDSA-N | 284.791 | 1.633 | 0 | 10 | CDAE | null | CCN=c1[nH]cc(Cl)c(=N[C@H]2CC[C@@H](COC)C2)[nH]1 | true | CCCC1CCC(CC2CC(CCC)CCC2C)C1 | N=c1[nH]ccc(=NC2CCCC2)[nH]1 | 284.791 | 74.8254 | 1.6326 | 3 | 2 |
COC(=O)[C@H](N)[C@@H](C)N1CCCC[C@@H]1C1CCCC1 | 2,115,064,992 | OVDGGCQQJZYTSO-MRVWCRGKSA-N | 268.401 | 1.92 | 0 | 10 | CDAE | null | COC(=O)[C@H](N)[C@@H](C)N1CCCC[C@@H]1C1CCCC1 | true | CCC(C)C(C)C(C)C1CCCCC1C1CCCC1 | C1CCC(C2CCCC2)NC1 | 268.401 | 75.7564 | 1.9199 | 4 | 1 |
CC[C@@](CN)([C@H]1CCOC1)N1C[C@@H]2CN(C)C[C@]2(C)C1 | 2,353,926,624 | ULJHIDVOUHNELA-CAOSSQGBSA-N | 281.444 | 1.014 | 0 | 10 | CDAE | null | CC[C@@](CN)([C@H]1CCOC1)N1C[C@@H]2CN(C)C[C@]2(C)C1 | true | CCC(CC)(C1CCCC1)C1CC2CC(C)CC2(C)C1 | C1CC(CN2CC3CNCC3C2)CO1 | 281.444 | 81.6694 | 1.0139 | 4 | 1 |
Clc1cnc(N2CCOC3(CNC3)C2)c(Cl)c1 | 2,250,766,624 | ZGJLSFXMWJHFML-UHFFFAOYSA-N | 274.151 | 1.567 | 0 | 10 | CDAE | null | Clc1cnc(N2CCOC3(CNC3)C2)c(Cl)c1 | true | CC1CCC(C2CCCC3(CCC3)C2)C(C)C1 | c1ccc(N2CCOC3(CNC3)C2)nc1 | 274.151 | 68.0227 | 1.567 | 4 | 1 |
CNc1cc(C)ccc1C(=O)N(C)C[C@@H](O)COC | 94,924,158 | DWRZFZDODZAENG-LLVKDONJSA-N | 266.341 | 1.116 | 0 | 10 | CDAE | null | CNc1cc(C)ccc1C(=O)N(C)C[C@@H](O)COC | true | CCCC(C)CC(C)C(C)C1CCC(C)CC1CC | c1ccccc1 | 266.341 | 75.569 | 1.11602 | 4 | 2 |
CCc1nsc([C@]2(OCCC(=O)O)CNC2(C)C)n1 | 2,275,951,249 | XKOGIDITODUYPX-GFCCVEGCSA-N | 285.369 | 1.169 | 0 | 10 | CDAE | null | CCc1nsc([C@]2(OCCC(=O)O)CNC2(C)C)n1 | true | CCC1CCC(C2(CCCC(C)C)CCC2(C)C)C1 | c1nsc(C2CNC2)n1 | 285.369 | 71.2515 | 1.1689 | 6 | 2 |
CCOC(=O)[C@]1(Cc2nccs2)COCCC1=O | 233,706,114 | SEJWOEYDUIMXNF-GFCCVEGCSA-N | 269.322 | 1.225 | 0 | 10 | CDAE | null | CCOC(=O)[C@]1(Cc2nccs2)COCCC1=O | true | CCCC(C)C1(CC2CCCC2)CCCCC1C | O=C1CCOCC1Cc1nccs1 | 269.322 | 65.327 | 1.2245 | 6 | 0 |
O[C@H](c1ncc(C(F)F)s1)[C@@H]1[C@H]2NCCO[C@H]12 | 1,949,111,608 | PXJXKTOLTMVTAV-FKSUSPILSA-N | 262.281 | 1.101 | 0 | 10 | CDAE | null | O[C@H](c1ncc(C(F)F)s1)[C@@H]1[C@H]2NCCO[C@@H]21 | false | CC(C)C1CCC(C(C)C2C3CCCCC32)C1 | c1csc(CC2C3NCCOC23)n1 | 262.281 | 57.0515 | 1.1009 | 5 | 2 |
CC[C@@H]1[C@H]2CNC[C@@H]2CN1Cc1csnc1OC | 712,843,703 | PMZQZCWFGKTNBT-ADEWGFFLSA-N | 267.398 | 1.582 | 0 | 10 | CDAE | null | CC[C@@H]1[C@H]2CNC[C@@H]2CN1Cc1csnc1OC | true | CCC1CCCC1CC1CC2CCCC2C1CC | c1nscc1CN1CC2CNCC2C1 | 267.398 | 73.0047 | 1.5815 | 5 | 1 |
CC1(C)CC[C@H](C(=O)NCCCP(C)(C)=O)NC1 | 1,969,970,021 | AJIWGIYQDNCQRA-LLVKDONJSA-N | 274.345 | 1.894 | 0 | 10 | CDAE | null | CC1(C)CC[C@H](C(=O)NCCCP(C)(C)=O)NC1 | true | CC(CCCCC(C)(C)C)C1CCC(C)(C)CC1 | C1CCNCC1 | 274.345 | 76.7539 | 1.8936 | 3 | 2 |
COC[C@@H]1CC[C@@H]1N(C)c1c(CN)c(C)nn1C | 2,086,267,379 | MPXIWWZOISGRLB-JQWIXIFHSA-N | 252.362 | 1.048 | 0 | 10 | CDAE | null | COC[C@@H]1CC[C@@H]1N(C)c1c(CN)c(C)nn1C | true | CCCC1CCC1C(C)C1C(C)CC(C)C1CC | c1cc(NC2CCC2)[nH]n1 | 252.362 | 72.6274 | 1.04842 | 5 | 1 |
CC[C@H](C(=O)N[C@@H]1COC(C)(C)[C@@H]1O)c1ccccc1 | 2,199,431,344 | KFAHQJNOGFMIPB-BFHYXJOUSA-N | 277.364 | 1.835 | 0 | 10 | CDAE | null | CC[C@H](C(=O)N[C@@H]1COC(C)(C)[C@@H]1O)c1ccccc1 | true | CCC(C(C)CC1CCC(C)(C)C1C)C1CCCCC1 | O=C(Cc1ccccc1)NC1CCOC1 | 277.364 | 77.4425 | 1.8347 | 3 | 2 |
Cc1nc(N2C[C@@H]3CCC[C@H]3[C@@H]2C(=O)O)n2c1CCC2 | 2,178,038,674 | XJBAOXREGXCDCS-DMDPSCGWSA-N | 275.352 | 1.827 | 0 | 10 | CDAE | null | Cc1nc(N2C[C@@H]3CCC[C@H]3[C@@H]2C(=O)O)n2c1CCC2 | true | CC(C)C1C2CCCC2CC1C1CC(C)C2CCCC21 | c1nc(N2CC3CCCC3C2)n2c1CCC2 | 275.352 | 74.8858 | 1.82722 | 4 | 1 |
CO[C@@H]1CNC[C@H](c2nc(Cc3cnsc3)no2)C1 | 2,271,380,445 | PTLVCPQSEKSQQR-ZJUUUORDSA-N | 280.353 | 1.209 | 0 | 10 | CDAE | null | CO[C@@H]1CNC[C@H](c2nc(Cc3cnsc3)no2)C1 | true | CCC1CCCC(C2CCC(CC3CCCC3)C2)C1 | c1nscc1Cc1noc(C2CCCNC2)n1 | 280.353 | 70.2427 | 1.2088 | 7 | 1 |
CN(C[C@@H]1CCC[C@H](F)C1)C(=O)[C@]1(O)CCCNC1 | 2,126,933,718 | IQSPIPFBKGNXBR-DYEKYZERSA-N | 272.364 | 1.088 | 0 | 10 | CDAE | null | CN(C[C@@H]1CCC[C@H](F)C1)C(=O)[C@]1(O)CCCNC1 | true | CC1CCCC(CC(C)C(C)C2(C)CCCCC2)C1 | O=C(NCC1CCCCC1)C1CCCNC1 | 272.364 | 71.5445 | 1.0876 | 3 | 2 |
CN1CCCN([C@]2(C(=O)O)CC[C@@H]3CC[C@H]32)CCC1 | 2,345,717,479 | IOVQGIDYASPZKS-GZBFAFLISA-N | 266.385 | 1.657 | 0 | 10 | CDAE | null | CN1CCCN([C@]2(C(=O)O)CC[C@@H]3CC[C@H]32)CCC1 | true | CC1CCCC(C2(C(C)C)CCC3CCC32)CCC1 | C1CNCCCN(C2CCC3CCC32)C1 | 266.385 | 74.1188 | 1.6574 | 3 | 1 |
CC(C)(C)OC(=O)NCCONC(=O)CC(F)(F)F | 1,923,616,464 | IZEMIHRJKIQIBV-UHFFFAOYSA-N | 286.25 | 1.511 | 0 | 10 | CDAE | null | CC(C)(C)OC(=O)NCCONC(=O)CC(F)(F)F | true | CC(CCCCCC(C)CC(C)(C)C)CC(C)(C)C | 286.25 | 59.0034 | 1.5113 | 4 | 2 | |
CN(CCOC(F)F)C[C@@H]1CCCC[C@@H]1CO | 2,026,702,776 | IVTYPFNWBGESJY-WDEREUQCSA-N | 251.317 | 1.956 | 0 | 10 | CDAE | null | CN(CCOC(F)F)C[C@@H]1CCCC[C@@H]1CO | true | CCC1CCCCC1CC(C)CCCC(C)C | C1CCCCC1 | 251.317 | 61.9868 | 1.9561 | 3 | 1 |
COC(=O)c1ccc([C@@H](O)[C@H]2CC(F)(F)CN2)o1 | 2,077,007,180 | GMEKQBFBPBLLAS-MUWHJKNJSA-N | 261.224 | 1.097 | 0 | 10 | CDAE | null | COC(=O)c1ccc([C@@H](O)[C@H]2CC(F)(F)CN2)o1 | true | CCC(C)C1CCC(C(C)C2CCC(C)(C)C2)C1 | c1coc(CC2CCCN2)c1 | 261.224 | 56.362 | 1.0968 | 5 | 2 |
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