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](C[C@H]1C[C@@H]2CC[C@H]1O2)c1cccn2nncc12 | 2,356,253,441 | MOVQESFFUVETDN-NDPMZMCLSA-N | 272.352 | 1.947 | 0 | 10 | CDAE | null | CN[C@H](C[C@H]1C[C@@H]2CC[C@H]1O2)c1cccn2nncc12 | true | CCC(CC1CC2CCC1C2)C1CCCC2CCCC21 | c1cc(CCC2CC3CCC2O3)c2cnnn2c1 | 272.352 | 75.4067 | 1.9474 | 5 | 1 |
CC(C)(C)[C@@H]1CC[C@@H]1CN1C[C@@H](CO)[C@H](CCO)C1 | 2,343,360,371 | MADSZYWBRJUELP-APIJFGDWSA-N | 269.429 | 1.981 | 0 | 10 | CDAE | null | CC(C)(C)[C@@H]1CC[C@@H]1CN1C[C@@H](CO)[C@H](CCO)C1 | true | CCCC1CC(CC2CCC2C(C)(C)C)CC1CC | C1CC(CN2CCCC2)C1 | 269.429 | 77.8776 | 1.9814 | 3 | 2 |
N[C@H]1C[C@@H]2CC[C@H](C1)N2CCCO[C@@H]1CCOC1 | 2,033,862,050 | FXFOVVFXIKNNSS-YIYPIFLZSA-N | 254.374 | 1.136 | 0 | 10 | CDAE | null | N[C@@H]1C[C@H]2CC[C@@H](C1)N2CCCO[C@@H]1CCOC1 | false | CC1CC2CCC(C1)C2CCCCC1CCCC1 | C1CC2CCC(C1)N2CCCOC1CCOC1 | 254.374 | 70.5184 | 1.1361 | 4 | 1 |
COC(=O)[C@H](C)[C@H](N)c1ccnn1C(F)(F)F | 2,022,210,921 | ZUHQFIDRMWXAFG-VDTYLAMSSA-N | 251.208 | 1.168 | 0 | 10 | CDAE | null | COC(=O)[C@H](C)[C@H](N)c1ccnn1C(F)(F)F | true | CCC(C)C(C)C(C)C1CCCC1C(C)(C)C | c1cn[nH]c1 | 251.208 | 51.6334 | 1.1683 | 5 | 1 |
CCCC(=O)NCCN[C@H]1CCc2c(O)cccc21 | 393,205,018 | GMXFKKFEIDYYOY-ZDUSSCGKSA-N | 262.353 | 1.885 | 0 | 10 | CDAE | null | CCCC(=O)NCCN[C@H]1CCc2c(O)cccc21 | true | CCCC(C)CCCCC1CCC2C(C)CCCC12 | c1ccc2c(c1)CCC2 | 262.353 | 75.0892 | 1.8854 | 3 | 3 |
COC[C@H](CC(C)C)[C@H](C[C@H](C)CS(C)(=O)=O)NN | 1,879,018,735 | BNRGFDUHMCTNDM-AVGNSLFASA-N | 294.461 | 1.198 | 0 | 10 | CDAE | null | COC[C@H](CC(C)C)[C@H](C[C@H](C)CS(C)(=O)=O)NN | true | CCCC(CC(C)C)C(CC)CC(C)CC(C)(C)C | 294.461 | 79.4239 | 1.1978 | 5 | 2 | |
OC[C@H]1CCCC[C@@H]1N[C@H]1CCCN[C@@H]1C(F)(F)F | 2,344,066,596 | AWJPEUNIKKTUPS-RHYQMDGZSA-N | 280.334 | 1.81 | 0 | 10 | CDAE | null | OC[C@H]1CCCC[C@@H]1N[C@H]1CCCN[C@@H]1C(F)(F)F | true | CCC1CCCCC1CC1CCCCC1C(C)(C)C | C1CCC(NC2CCCNC2)CC1 | 280.334 | 66.8352 | 1.81 | 3 | 3 |
CCCN(CCC)S(=O)(=O)Nc1cccn(C)c1=O | 673,884,813 | JUYODSHVFIKQLY-UHFFFAOYSA-N | 287.385 | 1.164 | 0 | 10 | CDAE | null | CCCN(CCC)S(=O)(=O)Nc1cccn(C)c1=O | true | CCCC(CCC)C(C)(C)CC1CCCC(C)C1C | O=c1cccc[nH]1 | 287.385 | 76.3805 | 1.164 | 4 | 1 |
CCN(CC)CC(=O)N1CC(O)(c2cccs2)C1 | 2,073,097,090 | PGAFRFVYAXXXJO-UHFFFAOYSA-N | 268.382 | 1.12 | 0 | 10 | CDAE | null | CCN(CC)CC(=O)N1CC(O)(c2cccs2)C1 | true | CCC(CC)CC(C)C1CC(C)(C2CCCC2)C1 | c1csc(C2CNC2)c1 | 268.382 | 72.5838 | 1.1197 | 4 | 1 |
CCCN1CCCN([C@@H]2CNC[C@]3(CCCO3)C2)CC1 | 2,170,033,447 | PTDVNFUMHCWUMF-HOTGVXAUSA-N | 281.444 | 1.315 | 0 | 10 | CDAE | null | CCCN1CCCN([C@@H]2CNC[C@]3(CCCO3)C2)CC1 | true | CCCC1CCCC(C2CCCC3(CCCC3)C2)CC1 | C1CNCCN(C2CNCC3(CCCO3)C2)C1 | 281.444 | 82.1127 | 1.3152 | 4 | 1 |
CC[C@H](N)CCCCN1CC[S@](=O)C(C)(C)C1 | 2,025,550,082 | FTJHYZRPUTYLLE-SJCJKPOMSA-N | 260.447 | 1.737 | 0 | 10 | CDAE | null | CC[C@H](N)CCCCN1CC[S@](=O)C(C)(C)C1 | true | CCC(C)CCCCC1CCC(C)C(C)(C)C1 | O=S1CCNCC1 | 260.447 | 75.6458 | 1.7369 | 3 | 1 |
COC(OC)C(=O)Nc1c(C)nn(C(C)C)c1C | 692,636,687 | UTFFQBDESXXYPT-UHFFFAOYSA-N | 255.318 | 1.638 | 0 | 10 | CDAE | null | COC(OC)C(=O)Nc1c(C)nn(C(C)C)c1C | true | CCC(CC)C(C)CC1C(C)CC(C(C)C)C1C | c1cn[nH]c1 | 255.318 | 68.5217 | 1.63824 | 5 | 1 |
Cn1nc2c(c1N[C@@H]1C[C@@H]3C[C@H]1C[C@H]3N)CCCC2 | 2,329,592,429 | KQVXIDUENIFRNV-BQSGVUBFSA-N | 260.385 | 1.837 | 0 | 10 | CDAE | null | Cn1nc2c(c1N[C@@H]1C[C@@H]3C[C@H]1C[C@H]3N)CCCC2 | true | CC1CC2CC1CC2CC1C(C)CC2CCCCC21 | C1CCc2c(n[nH]c2NC2CC3CCC2C3)C1 | 260.385 | 76.0671 | 1.8366 | 4 | 2 |
CCOC(=O)[C@H](NC(C)C)[C@H](C)OC[C@]12C[C@H](CO1)C2 | 2,289,234,832 | ARVVOAQHIPMPJY-RMRHIDDWSA-N | 285.384 | 1.5 | 0 | 10 | CDAE | null | CCOC(=O)[C@H](NC(C)C)[C@H](C)OC[C@]12C[C@H](CO1)C2 | true | CCCC(C)C(CC(C)C)C(C)CCC12CCC(C1)C2 | C1OC2CC1C2 | 285.384 | 75.5137 | 1.5002 | 5 | 1 |
CS[C@H](C)C(=O)N1CC[C@H](N(C)C(=O)/C=C\C2CC2)C1 | 1,491,918,531 | GZKXXGMKFGBNEP-YXZYKRAASA-N | 296.436 | 1.763 | 0 | 10 | CDAE | null | CS[C@H](C)C(=O)N1CC[C@H](N(C)C(=O)/C=C\C2CC2)C1 | true | CCC(C)C(C)C1CCC(C(C)C(C)CCC2CC2)C1 | O=C(C=CC1CC1)NC1CCNC1 | 296.436 | 82.596 | 1.7634 | 3 | 0 |
CCc1c(C(=O)NCCN(CC)C[C@@H](C)OC)ccn1C | 1,420,425,049 | XSWCXXZDJKTRFW-CYBMUJFWSA-N | 295.427 | 1.674 | 0 | 10 | CDAE | null | CCc1c(C(=O)NCCN(CC)C[C@@H](C)OC)ccn1C | true | CCC(C)CC(CC)CCCC(C)C1CCC(C)C1CC | c1cc[nH]c1 | 295.427 | 85.7092 | 1.6741 | 4 | 1 |
CC(C)C1CC(CN(C)CC2[C@H]3CS(=O)(=O)C[C@H]23)C1 | 2,120,334,028 | PSCUUWAKMQKIBW-BBNOBNGHSA-N | 285.453 | 1.891 | 0 | 10 | CDAE | null | CC(C)C1CC(CN(C)CC2[C@H]3CS(=O)(=O)C[C@H]23)C1 | true | CC(CC1CC(C(C)C)C1)CC1C2CC(C)(C)CC12 | O=S1(=O)CC2C(CNCC3CCC3)C2C1 | 285.453 | 77.6728 | 1.891 | 3 | 0 |
CO[C@]1(C)CCN(C[C@@H]2C[C@H]3CC[C@H]2N3)C[C@@]1(C)OC | 2,199,610,716 | CUNBIDLVEQIARW-UYJHQMFVSA-N | 282.428 | 1.643 | 0 | 10 | CDAE | null | CO[C@]1(C)CCN(C[C@@H]2C[C@H]3CC[C@H]2N3)C[C@@]1(C)OC | true | CCC1(C)CCC(CC2CC3CCC2C3)CC1(C)CC | C1CCN(CC2CC3CCC2N3)CC1 | 282.428 | 79.9377 | 1.6428 | 4 | 1 |
CCCn1c(O)nnc1Sc1n[nH]c(=N)c(C)c1C | 2,225,978,719 | OBRLSCZHGLWGOY-UHFFFAOYSA-N | 280.357 | 1.364 | 0 | 10 | CDAE | null | CCCn1c(O)nnc1Sc1n[nH]c(=N)c(C)c1C | true | CCCC1C(C)CCC1CC1CCC(C)C(C)C1C | N=c1ccc(Sc2nnc[nH]2)n[nH]1 | 280.357 | 70.0172 | 1.36431 | 7 | 3 |
O=C(NC[C@@H](O)c1cncs1)NC1CCCCC1 | 1,671,500,968 | FFWAEHMHEKEGIO-SNVBAGLBSA-N | 269.37 | 1.808 | 0 | 10 | CDAE | null | O=C(NC[C@@H](O)c1cncs1)NC1CCCCC1 | true | CC(CCC(C)C1CCCC1)CC1CCCCC1 | O=C(NCCc1cncs1)NC1CCCCC1 | 269.37 | 70.4812 | 1.8084 | 4 | 3 |
CC(C)(C)S(=O)(=O)NCc1ccc2nn[nH]c2c1 | 2,067,204,686 | VMVWLOHQVKWKTQ-UHFFFAOYSA-N | 268.342 | 1.176 | 0 | 10 | CDAE | null | CC(C)(C)S(=O)(=O)NCc1ccc2nn[nH]c2c1 | true | CC(C)(C)C(C)(C)CCC1CCC2CCCC2C1 | c1ccc2[nH]nnc2c1 | 268.342 | 69.4012 | 1.1758 | 4 | 2 |
CCN1C[C@@H](Nc2cc(F)cc([N+](=O)[O-])c2)CC1=O | 391,619,969 | GGQTWOLLWJBNOP-JTQLQIEISA-N | 267.26 | 1.767 | 0 | 10 | CDAE | null | CCN1C[C@@H](Nc2cc(F)cc([N+](=O)[O-])c2)CC1=O | true | CCC1CC(CC2CC(C)CC(C(C)C)C2)CC1C | O=C1CC(Nc2ccccc2)CN1 | 267.26 | 67.3361 | 1.7666 | 4 | 1 |
CN1CCC(CN[C@]2(C(=O)O)CC[C@H]3C[C@@H]3C2)CC1 | 2,350,689,320 | WGVSBJKXTUXYPX-GZBFAFLISA-N | 266.385 | 1.561 | 0 | 10 | CDAE | null | CN1CCC(CN[C@]2(C(=O)O)CC[C@H]3C[C@@H]3C2)CC1 | true | CC1CCC(CCC2(C(C)C)CCC3CC3C2)CC1 | C1CC(CNC2CCC3CC3C2)CCN1 | 266.385 | 74.0385 | 1.5612 | 3 | 2 |
CC1(C)CN(S(=O)(=O)C2CC3(CCC3)C2)[C@@H]1CN | 2,031,671,547 | FTRFKODDBINUNW-LLVKDONJSA-N | 272.414 | 1.318 | 0 | 10 | CDAE | null | CC1(C)CN(S(=O)(=O)C2CC3(CCC3)C2)[C@@H]1CN | true | CCC1C(C(C)(C)C2CC3(CCC3)C2)CC1(C)C | O=S(=O)(C1CC2(CCC2)C1)N1CCC1 | 272.414 | 71.5552 | 1.318 | 3 | 1 |
CCN[C@H](C)[C@H](C)c1nc(Cc2ccn(C)n2)no1 | 1,912,479,743 | WWNPYCXMCKXCJT-VHSXEESVSA-N | 263.345 | 1.495 | 0 | 10 | CDAE | null | CCN[C@H](C)[C@H](C)c1nc(Cc2ccn(C)n2)no1 | true | CCCC(C)C(C)C1CCC(CC2CCC(C)C2)C1 | c1cc(Cc2ncon2)n[nH]1 | 263.345 | 71.8657 | 1.4954 | 6 | 1 |
Cc1cccc2[nH]c(=N)n(C34COC(CF)(C3)C4)c12 | 2,137,869,525 | ASJLNJWMBJFLMQ-UHFFFAOYSA-N | 261.3 | 1.985 | 0 | 10 | CDAE | null | Cc1cccc2[nH]c(=N)n(C34COC(CF)(C3)C4)c12 | true | CCC12CCC(C3C(C)CC4CCCC(C)C43)(C1)C2 | N=c1[nH]c2ccccc2n1C12COC(C1)C2 | 261.3 | 68.7464 | 1.98489 | 3 | 2 |
CN[C@](CO)(CO[C@@H]1COC(C)(C)C1)CC(C)C | 2,086,421,491 | MVGLYHVYNDDXSJ-GXTWGEPZSA-N | 259.39 | 1.567 | 0 | 10 | CDAE | null | CN[C@](CO)(CO[C@@H]1COC(C)(C)C1)CC(C)C | true | CCC(CC)(CCC1CCC(C)(C)C1)CC(C)C | C1CCOC1 | 259.39 | 72.7195 | 1.5671 | 4 | 2 |
CC[C@H]1CN(C[C@]23C[C@H](CO2)C3(C)C)CCCN1 | 2,313,304,063 | PHGGLBLNHQZIDP-IPYPFGDCSA-N | 252.402 | 1.875 | 0 | 10 | CDAE | null | CC[C@H]1CN(C[C@]23C[C@H](CO2)C3(C)C)CCCN1 | true | CCC1CCCCC(CC23CCC(C2)C3(C)C)C1 | C1CNCCN(CC23CC(CO2)C3)C1 | 252.402 | 73.7097 | 1.8754 | 3 | 1 |
Cc1ccc(Cl)c(NC(=O)[C@]2(N)C[C@@H](CO)C2)c1 | 2,073,685,418 | CPRFBFQCZAESPA-SWZMTVOYSA-N | 268.744 | 1.687 | 0 | 10 | CDAE | null | Cc1ccc(Cl)c(NC(=O)[C@]2(N)C[C@@H](CO)C2)c1 | true | CCC1CC(C)(C(C)CC2CC(C)CCC2C)C1 | O=C(Nc1ccccc1)C1CCC1 | 268.744 | 71.5469 | 1.68672 | 3 | 3 |
CC(C)N(C(=O)OC(C)(C)C)C1(C(=O)O)CCNCC1 | 69,552,330 | ZSYWHZBIJRYPDK-UHFFFAOYSA-N | 286.372 | 1.839 | 0 | 10 | CDAE | null | CC(C)N(C(=O)OC(C)(C)C)C1(C(=O)O)CCNCC1 | true | CC(C)C(C(C)CC(C)(C)C)C1(C(C)C)CCCCC1 | C1CCNCC1 | 286.372 | 75.6795 | 1.8387 | 4 | 2 |
CC(C)[C@@H]1C[C@@H]1N[C@@](C)(C(=O)O)[C@@H]1[C@H]2CN[C@H]1C2 | 2,326,481,682 | JYFWCFFBRGFTRW-BVYKIOSNSA-N | 252.358 | 1.072 | 0 | 10 | CDAE | null | CC(C)[C@@H]1C[C@@H]1N[C@@](C)(C(=O)O)[C@@H]1[C@H]2CN[C@H]1C2 | true | CC(C)C1CC1CC(C)(C(C)C)C1C2CCC1C2 | C1CC1NCC1C2CNC1C2 | 252.358 | 69.2972 | 1.0717 | 3 | 3 |
O=c1c(C2CC2)c(O)nc(O)n1[C@@H]1CC12CCOCC2 | 2,145,933,383 | YKCDRGNXRNEEJZ-SECBINFHSA-N | 278.308 | 1.274 | 0 | 10 | CDAE | null | O=c1c(C2CC2)c(O)nc(O)n1[C@@H]1CC12CCOCC2 | true | CC1CC(C)C(C2CC23CCCCC3)C(C)C1C1CC1 | O=c1c(C2CC2)cncn1C1CC12CCOCC2 | 278.308 | 69.9416 | 1.2735 | 6 | 2 |
COc1ccc(C(=O)[C@H](O)c2ncc(C)[nH]2)cc1OC | 2,147,136,412 | DGVICCFNUYNHFF-ZDUSSCGKSA-N | 276.292 | 1.652 | 0 | 10 | CDAE | null | COc1ccc(C(=O)[C@H](O)c2ncc(C)[nH]2)cc1OC | true | CCC1CCC(C(C)C(C)C2CCC(C)C2)CC1CC | O=C(Cc1ncc[nH]1)c1ccccc1 | 276.292 | 72.161 | 1.65162 | 5 | 2 |
Cc1c(CO)ccc(NC(=O)CCCC(=O)O)c1C | 2,342,215,398 | AJYQFXIFEGRAFW-UHFFFAOYSA-N | 265.309 | 1.989 | 0 | 10 | CDAE | null | Cc1c(CO)ccc(NC(=O)CCCC(=O)O)c1C | true | CCC1CCC(CC(C)CCCC(C)C)C(C)C1C | c1ccccc1 | 265.309 | 71.9553 | 1.98914 | 3 | 3 |
O[C@H](c1cncc2ccccc12)[C@@H]1CO[C@@H]2CNC[C@@H]21 | 2,160,871,000 | JRMRFAALHBVWDH-DTZQCDIJSA-N | 270.332 | 1.503 | 0 | 10 | CDAE | null | O[C@H](c1cncc2ccccc12)[C@@H]1CO[C@@H]2CNC[C@H]12 | false | CC(C1CCCC2CCCCC21)C1CCC2CCCC21 | c1ccc2c(CC3COC4CNCC34)cncc2c1 | 270.332 | 76.2925 | 1.5026 | 4 | 2 |
CC(C)Oc1ncccc1CNc1c(N)cnn1C | 1,916,430,836 | NTQAKBGIOOFNCM-UHFFFAOYSA-N | 261.329 | 1.797 | 0 | 10 | CDAE | null | CC(C)Oc1ncccc1CNc1c(N)cnn1C | true | CC(C)CC1CCCCC1CCC1C(C)CCC1C | c1cncc(CNc2ccn[nH]2)c1 | 261.329 | 74.9481 | 1.7966 | 6 | 2 |
Cc1cc(N)nc(C(=O)NC[C@@H]2CCOC2(C)C)c1 | 2,087,839,215 | LLSGHOXXNPOQER-JTQLQIEISA-N | 263.341 | 1.517 | 0 | 10 | CDAE | null | Cc1cc(N)nc(C(=O)NC[C@@H]2CCOC2(C)C)c1 | true | CC1CC(C)CC(C(C)CCC2CCCC2(C)C)C1 | O=C(NCC1CCOC1)c1ccccn1 | 263.341 | 73.8576 | 1.51712 | 4 | 2 |
N[C@H]1C[C@H](CCCN2CCN(C3CCC3)CC2)C1 | 2,062,219,970 | UQWFTCKTQUMNKJ-HDJSIYSDSA-N | 251.418 | 1.674 | 0 | 10 | CDAE | null | N[C@H]1C[C@H](CCCN2CCN(C3CCC3)CC2)C1 | true | CC1CC(CCCC2CCC(C3CCC3)CC2)C1 | C1CC(CCCN2CCN(C3CCC3)CC2)C1 | 251.418 | 75.5854 | 1.674 | 3 | 1 |
CC(F)(F)CCC[C@H](O)C1(CN)CCOCC1 | 718,711,545 | LKLWJXVRQODKMC-JTQLQIEISA-N | 251.317 | 1.928 | 0 | 10 | CDAE | null | CC(F)(F)CCC[C@H](O)C1(CN)CCOCC1 | true | CCC1(C(C)CCCC(C)(C)C)CCCCC1 | C1CCOCC1 | 251.317 | 62.0192 | 1.9283 | 3 | 2 |
CCCn1nccc1CN(C)c1nc(CN)ns1 | 2,062,111,662 | XAIGAXLXTDCASX-UHFFFAOYSA-N | 266.374 | 1.24 | 0 | 10 | CDAE | null | CCCn1nccc1CN(C)c1nc(CN)ns1 | true | CCCC1CCCC1CC(C)C1CCC(CC)C1 | c1cc(CNc2ncns2)[nH]n1 | 266.374 | 72.4254 | 1.2397 | 7 | 1 |
Cc1nscc1C(=O)[C@@H](O)[C@]12CCC[C@H]1OCC2 | 2,311,009,251 | GKHWFXHGZWQHTP-RTXFEEFZSA-N | 267.35 | 1.954 | 0 | 10 | CDAE | null | Cc1nscc1C(=O)[C@@H](O)[C@]12CCC[C@H]1OCC2 | true | CC1CCCC1C(C)C(C)C12CCCC1CCC2 | O=C(CC12CCCC1OCC2)c1cnsc1 | 267.35 | 67.8293 | 1.95432 | 5 | 1 |
CC(C)CC[C@@H](CN)N1CCC2(CC1)CN(C)C2 | 2,254,117,120 | YAMJPNIUZWOVQC-AWEZNQCLSA-N | 253.434 | 1.778 | 0 | 10 | CDAE | null | CC(C)CC[C@@H](CN)N1CCC2(CC1)CN(C)C2 | true | CCC(CCC(C)C)C1CCC2(CC1)CC(C)C2 | C1CC2(CCN1)CNC2 | 253.434 | 77.6514 | 1.7775 | 3 | 1 |
NC[C@]12C[C@H](C1)[C@H]([C@@H](O)C[C@H]1CCCOCC1)CO2 | 2,342,994,201 | MMCRAOZMMNIDSJ-SBJFKYEJSA-N | 269.385 | 1.308 | 0 | 10 | CDAE | null | NC[C@]12C[C@H](C1)[C@H]([C@@H](O)C[C@H]1CCCOCC1)CO2 | true | CCC12CCC(C(C)CC3CCCCCC3)C(C1)C2 | C1COCCC(CCC2COC3CC2C3)C1 | 269.385 | 72.7352 | 1.308 | 4 | 2 |
CCOC(=O)CC[C@H](O)CSc1nc(C)c2n1CCC2 | 1,875,791,117 | WZLQBAHCCBNXHT-NSHDSACASA-N | 298.408 | 1.934 | 0 | 10 | CDAE | null | CCOC(=O)CC[C@H](O)CSc1nc(C)c2n1CCC2 | true | CCCC(C)CCC(C)CCC1CC(C)C2CCCC12 | c1ncn2c1CCC2 | 298.408 | 77.8828 | 1.93402 | 6 | 1 |
C[C@@H]1[C@@H](Nc2ccc(C#N)cc2)CCS1(=O)=O | 383,623,140 | AFTWKFLPIUUFLW-SKDRFNHKSA-N | 250.323 | 1.546 | 0 | 10 | CDAE | null | C[C@@H]1[C@@H](Nc2ccc(C#N)cc2)CCS1(=O)=O | true | CCC1CCC(CC2CCC(C)(C)C2C)CC1 | O=S1(=O)CCC(Nc2ccccc2)C1 | 250.323 | 66.4335 | 1.54578 | 4 | 1 |
CO[C@H]1CCC[C@H](CC(=O)N2CCO[C@H](C)C2)C1 | 510,495,620 | ZWDCFLYPEHPNFG-AGIUHOORSA-N | 255.358 | 1.829 | 0 | 10 | CDAE | null | CO[C@H]1CCC[C@H](CC(=O)N2CCO[C@H](C)C2)C1 | true | CCC1CCCC(CC(C)C2CCCC(C)C2)C1 | O=C(CC1CCCCC1)N1CCOCC1 | 255.358 | 69.366 | 1.829 | 3 | 0 |
CCCN([C@H]1CCCNC1=O)[C@@H]1CCC[C@@H](NC)CC1 | 2,171,244,410 | OBBWYLFKKOORMX-KFWWJZLASA-N | 281.444 | 1.898 | 0 | 10 | CDAE | null | CCCN([C@@H]1CCC[C@@H](NC)CC1)[C@H]1CCCNC1=O | false | CCCC(C1CCCC(CC)CC1)C1CCCCC1C | O=C1NCCCC1NC1CCCCCC1 | 281.444 | 82.7494 | 1.8977 | 3 | 2 |
CN(CCCC[C@@](C)(N)CO)[C@H]1[C@H]2[C@H]3C[C@@H]1C[C@H]32 | 2,070,854,731 | LALFECRFNZGXAJ-ARSDKDGVSA-N | 252.402 | 1.453 | 0 | 10 | CDAE | null | CN(CCCC[C@@](C)(N)CO)[C@@H]1[C@H]2C[C@@H]3[C@H](C2)[C@@H]31 | false | CCC(C)(C)CCCCC(C)C1C2CC3C(C2)C31 | C1C2CC3C1C3C2 | 252.402 | 73.1412 | 1.4526 | 3 | 2 |
CC(C)C1(S(=O)(=O)N2CCc3nnc(O)cc3C2)CC1 | 632,233,717 | VFYSWSUBBWBRHL-UHFFFAOYSA-N | 297.38 | 1.059 | 0 | 10 | CDAE | null | CC(C)C1(S(=O)(=O)N2CCc3nnc(O)cc3C2)CC1 | true | CC1CCC2CCC(C(C)(C)C3(C(C)C)CC3)CC2C1 | O=S(=O)(C1CC1)N1CCc2nnccc2C1 | 297.38 | 73.5336 | 1.0587 | 5 | 1 |
Cc1nc(NC[C@@H](F)[C@H]2CCOC2)ncc1CO | 2,222,383,254 | SSKGFOGGMHZYKD-GXSJLCMTSA-N | 255.293 | 1.064 | 0 | 10 | CDAE | null | Cc1nc(NC[C@@H](F)[C@H]2CCOC2)ncc1CO | true | CCC1CCC(CCC(C)C2CCCC2)CC1C | c1cnc(NCCC2CCOC2)nc1 | 255.293 | 65.0035 | 1.06382 | 5 | 2 |
CCOC(=O)[C@](N)(COC[C@@H]1[C@H]2C[C@@H]3[C@H]1[C@@H]3C2)C1CC1 | 2,191,075,665 | ZPTUTYPEKUCNME-BAUSPSPZSA-N | 279.38 | 1.576 | 0 | 10 | CDAE | null | CCOC(=O)[C@](N)(COC[C@@H]1[C@@H]2C[C@@H]3[C@H](C2)[C@H]13)C1CC1 | false | CCCC(C)C(C)(CCCC1C2CC3C(C2)C13)C1CC1 | C(CC1CC1)OCC1C2CC3C(C2)C13 | 279.38 | 73.7784 | 1.5756 | 4 | 1 |
CCc1cc(C(=O)N[C@@H]2CCO[C@@H]2C(=O)O)oc1CC | 659,172,937 | PJBBIKXQZFQXAQ-SKDRFNHKSA-N | 281.308 | 1.376 | 0 | 10 | CDAE | null | CCc1cc(C(=O)N[C@@H]2CCO[C@@H]2C(=O)O)oc1CC | true | CCC1CC(C(C)CC2CCCC2C(C)C)CC1CC | O=C(NC1CCOC1)c1ccco1 | 281.308 | 70.711 | 1.3763 | 4 | 2 |
CCC1(CC)CC[C@@H](N)[C@@H](CN2CCS(=O)CC2)C1 | 2,114,864,960 | JPBSSHJKZYFEIO-ZIAGYGMSSA-N | 286.485 | 1.985 | 0 | 10 | CDAE | null | CCC1(CC)CC[C@@H](N)[C@@H](CN2CCS(=O)CC2)C1 | true | CCC1(CC)CCC(C)C(CC2CCC(C)CC2)C1 | O=S1CCN(CC2CCCCC2)CC1 | 286.485 | 82.6478 | 1.9845 | 3 | 1 |
CCOC[C@H](NC(=O)C1CC(C(C)(C)C)C1)C(=O)O | 1,966,678,119 | BKFWKXQNNNLOSK-ILDUYXDCSA-N | 271.357 | 1.665 | 0 | 10 | CDAE | null | CCOC[C@H](NC(=O)C1CC(C(C)(C)C)C1)C(=O)O | true | CCCCC(CC(C)C1CC(C(C)(C)C)C1)C(C)C | C1CCC1 | 271.357 | 71.7285 | 1.6646 | 3 | 2 |
F[C@H]1[C@@H](OCCS[C@@H]2CCOC2)C[C@@H]2CC[C@H]1N2 | 2,070,560,723 | PMYOIYZWEDZFIN-CKIKVBCHSA-N | 275.389 | 1.756 | 0 | 10 | CDAE | null | F[C@H]1[C@@H](OCCS[C@@H]2CCOC2)C[C@@H]2CC[C@H]1N2 | true | CC1C(CCCCC2CCCC2)CC2CCC1C2 | C1CC(SCCOC2CC3CCC(C2)N3)CO1 | 275.389 | 70.8807 | 1.7561 | 4 | 1 |
CO[C@@H]1CCN[C@@H](C(=O)NCC[C@@H]2C[C@H]2C2CC2)C1 | 2,331,713,995 | GAUMSZYMDQFEHL-YIYPIFLZSA-N | 266.385 | 1.306 | 0 | 10 | CDAE | null | CO[C@@H]1CCN[C@@H](C(=O)NCC[C@@H]2C[C@H]2C2CC2)C1 | true | CCC1CCCC(C(C)CCCC2CC2C2CC2)C1 | O=C(NCCC1CC1C1CC1)C1CCCCN1 | 266.385 | 73.7694 | 1.3058 | 3 | 2 |
CC1(C)C(=O)NC[C@@H]1NC(=O)c1cccc(S)c1 | 1,186,167,012 | GEYBAJMXEWXZPX-JTQLQIEISA-N | 264.35 | 1.23 | 0 | 10 | CDAE | null | CC1(C)C(=O)NC[C@@H]1NC(=O)c1cccc(S)c1 | true | CC1CCCC(C(C)CC2CCC(C)C2(C)C)C1 | O=C1CC(NC(=O)c2ccccc2)CN1 | 264.35 | 71.7389 | 1.2297 | 3 | 3 |
CC(C)n1ncnc1C[C@H](N)[C@H]1Cc2ccccc2O1 | 126,257,428 | KEDDIAPVKOWYNB-GXTWGEPZSA-N | 272.352 | 1.733 | 0 | 10 | CDAE | null | CC(C)n1ncnc1C[C@H](N)[C@H]1Cc2ccccc2O1 | true | CC(C)C1CCCC1CC(C)C1CC2CCCCC2C1 | c1ccc2c(c1)CC(CCc1ncn[nH]1)O2 | 272.352 | 76.6484 | 1.7325 | 5 | 1 |
CNCc1nc(N2CCOC[C@@H]2CC(C)C)oc1C | 2,113,968,306 | DFYJYENHYIDSPY-LBPRGKRZSA-N | 267.373 | 1.954 | 0 | 10 | CDAE | null | CNCc1nc(N2CCOC[C@@H]2CC(C)C)oc1C | true | CCCC1CC(C2CCCCC2CC(C)C)CC1C | c1coc(N2CCOCC2)n1 | 267.373 | 75.4117 | 1.95372 | 5 | 1 |
CC(C)(O)[C@@H]1CCCN(C(=O)C[C@H](N)C2CC2)C1 | 719,668,785 | FNMWHKJIVCUZDA-NEPJUHHUSA-N | 254.374 | 1.123 | 0 | 10 | CDAE | null | CC(C)(O)[C@@H]1CCCN(C(=O)C[C@H](N)C2CC2)C1 | true | CC(CC(C)C1CCCC(C(C)(C)C)C1)C1CC1 | O=C(CCC1CC1)N1CCCCC1 | 254.374 | 70.9182 | 1.1233 | 3 | 2 |
Cc1cc(=O)n(C(=O)CN(C)C[C@@H]2CC[C@H]3C[C@@H]3C2)o1 | 2,195,628,596 | KPQNZIXVWSNJCT-AGIUHOORSA-N | 278.352 | 1.758 | 0 | 10 | CDAE | null | Cc1cc(=O)n(C(=O)CN(C)C[C@@H]2CC[C@H]3C[C@@H]3C2)o1 | true | CC(CC1CCC2CC2C1)CC(C)C1CC(C)CC1C | O=C(CNCC1CCC2CC2C1)n1occc1=O | 278.352 | 74.7665 | 1.75792 | 5 | 0 |
C1CO[C@H](COCC2C[C@H]3COC[C@H](C2)C3)CN1 | 2,085,796,697 | XQQVAVPADKTEPC-OBJOEFQTSA-N | 255.358 | 1.054 | 0 | 10 | CDAE | null | C1CO[C@H](COCC2C[C@H]3COC[C@H](C2)C3)CN1 | true | C1CCC(CCCC2CC3CCCC(C2)C3)CC1 | C1COC(COCC2CC3COCC(C3)C2)CN1 | 255.358 | 68.5687 | 1.0541 | 4 | 1 |
COC[C@]1([C@H](N)c2cnc(OC)c(F)c2)CCCCO1 | 2,233,877,038 | QYNJKQQECXIOTH-OCCSQVGLSA-N | 284.331 | 1.815 | 0 | 10 | CDAE | null | COC[C@]1([C@H](N)c2cnc(OC)c(F)c2)CCCCO1 | true | CCCC1(C(C)C2CCC(CC)C(C)C2)CCCCC1 | c1cncc(CC2CCCCO2)c1 | 284.331 | 72.0854 | 1.8148 | 5 | 1 |
Cc1ccc(C(N)=O)c(OCCC2(N)CCCC2)n1 | 686,911,528 | FXVYDHICHMMNMM-UHFFFAOYSA-N | 263.341 | 1.529 | 0 | 10 | CDAE | null | Cc1ccc(C(N)=O)c(OCCC2(N)CCCC2)n1 | true | CC1CCC(C(C)C)C(CCCC2(C)CCCC2)C1 | c1ccc(OCCC2CCCC2)nc1 | 263.341 | 72.9903 | 1.52932 | 4 | 2 |
CCCN[C@H](c1cncc2ncnn12)[C@H](O)[C@H](C)CC | 2,148,307,131 | DVGOVMDIMBNROL-LERXQTSPSA-N | 277.372 | 1.572 | 0 | 10 | CDAE | null | CCCN[C@H](c1cncc2ncnn12)[C@H](O)[C@H](C)CC | true | CCCCC(C(C)C(C)CC)C1CCCC2CCCC21 | c1cn2ncnc2cn1 | 277.372 | 77.2785 | 1.572 | 6 | 2 |
CSC[C@H](C)N1C(=O)[C@H](C)NC(=O)[C@H]1c1ccccc1 | 229,432,661 | UOPCGQSWDIIYTQ-GMXVVIOVSA-N | 292.404 | 1.826 | 0 | 10 | CDAE | null | CSC[C@H](C)N1C(=O)[C@H](C)NC(=O)[C@H]1c1ccccc1 | true | CCCC(C)C1C(C)C(C)CC(C)C1C1CCCCC1 | O=C1CNC(=O)C(c2ccccc2)N1 | 292.404 | 81.4777 | 1.8261 | 3 | 1 |
C[C@]1(CO)CC[C@H]1CN1CCN(CP(C)(C)=O)CC1 | 2,143,224,837 | LJNJGPBXBBLVHS-UONOGXRCSA-N | 288.372 | 1.593 | 0 | 10 | CDAE | null | C[C@]1(CO)CC[C@H]1CN1CCN(CP(C)(C)=O)CC1 | true | CCC1(C)CCC1CC1CCC(CC(C)(C)C)CC1 | C1CC(CN2CCNCC2)C1 | 288.372 | 80.2513 | 1.5928 | 4 | 1 |
C[C@H]1C([C@@H](CN)N(C)[C@H]2CN(C)C(C)(C)C2)[C@@H]1C | 2,310,867,170 | PPMFUBWRJDGYJU-FDYHWXHSSA-N | 253.434 | 1.63 | 0 | 10 | CDAE | null | C[C@H]1C([C@@H](CN)N(C)[C@H]2CN(C)C(C)(C)C2)[C@@H]1C | true | CCC(C(C)C1CC(C)C(C)(C)C1)C1C(C)C1C | C1CC(NCC2CC2)CN1 | 253.434 | 77.5374 | 1.6302 | 3 | 1 |
CO[C@H](C)[C@H](C)N1C(=O)[C@@H]2CCCCN2C(=O)[C@H]1C | 2,105,041,254 | SRRTUEAJROWBGT-QCNOEVLYSA-N | 268.357 | 1.022 | 0 | 10 | CDAE | null | CO[C@H](C)[C@H](C)N1C(=O)[C@@H]2CCCCN2C(=O)[C@H]1C | true | CCC(C)C(C)C1C(C)C(C)C2CCCCC2C1C | O=C1NCC(=O)N2CCCCC12 | 268.357 | 71.593 | 1.0216 | 3 | 0 |
CO[C@H](C(=O)NCCc1nc(C)c(C)s1)[C@H]1CCOC1 | 612,466,766 | NTMVWWKPSKRYOL-AAEUAGOBSA-N | 298.408 | 1.47 | 0 | 10 | CDAE | null | CO[C@H](C(=O)NCCc1nc(C)c(C)s1)[C@H]1CCOC1 | true | CCC(C(C)CCCC1CC(C)C(C)C1)C1CCCC1 | O=C(CC1CCOC1)NCCc1nccs1 | 298.408 | 78.0247 | 1.47014 | 5 | 1 |
CCN=c1ccc(F)c(N[C@@H](C)c2ncnn2C)[nH]1 | 2,139,618,344 | DSLJZUVUHTVGBU-QMMMGPOBSA-N | 264.308 | 1.376 | 0 | 10 | CDAE | null | CCN=c1ccc(F)c(N[C@@H](C)c2ncnn2C)[nH]1 | true | CCCC1CCC(C)C(CC(C)C2CCCC2C)C1 | N=c1cccc(NCc2ncn[nH]2)[nH]1 | 264.308 | 69.8954 | 1.376 | 5 | 2 |
CC1(C)OCCN(CCC2C[C@@H]3CC[C@H](C2)N3)[C@@H]1CO | 2,282,813,991 | IXGORJZTAPJVTJ-JALIKCBVSA-N | 282.428 | 1.379 | 0 | 10 | CDAE | null | CC1(C)OCCN(CCC2C[C@H]3CC[C@@H](C2)N3)[C@@H]1CO | false | CCC1C(CCC2CC3CCC(C3)C2)CCCC1(C)C | C1CN(CCC2CC3CCC(C2)N3)CCO1 | 282.428 | 79.7645 | 1.3788 | 4 | 2 |
CC(C)N[C@@](C)(CS[C@@H](CO)C(C)C)C(=O)O | 1,942,127,521 | VNARGVJORFLTKE-JQWIXIFHSA-N | 263.403 | 1.578 | 0 | 10 | CDAE | null | CC(C)N[C@@](C)(CS[C@@H](CO)C(C)C)C(=O)O | true | CCC(CCC(C)(CC(C)C)C(C)C)C(C)C | 263.403 | 72.4823 | 1.5778 | 4 | 3 | |
CC(C)[C@@H]1CCC[C@@]1(C(=O)O)N1CC=C[C@H]1CO | 2,323,371,415 | AVCVSLQJLACJOA-SGMGOOAPSA-N | 253.342 | 1.499 | 0 | 10 | CDAE | null | CC(C)[C@@H]1CCC[C@@]1(C(=O)O)N1CC=C[C@H]1CO | true | CCC1CCCC1C1(C(C)C)CCCC1C(C)C | C1=CCN(C2CCCC2)C1 | 253.342 | 69.2656 | 1.4986 | 3 | 2 |
CCS(=O)(=O)Cc1cc2ccc(O)cc2n1C | 258,104,833 | SHPDAGJTZCFBJI-UHFFFAOYSA-N | 253.323 | 1.819 | 0 | 10 | CDAE | null | CCS(=O)(=O)Cc1cc2ccc(O)cc2n1C | true | CCC(C)(C)CC1CC2CCC(C)CC2C1C | c1ccc2[nH]ccc2c1 | 253.323 | 67.7486 | 1.8186 | 4 | 1 |
Cc1cn2cc[nH]c(=NC[C@@]34CCC[C@@H]3CCO4)c2n1 | 2,232,716,644 | CWFOCEBSBVYNJG-DOMZBBRYSA-N | 272.352 | 1.831 | 0 | 10 | CDAE | null | Cc1cn2cc[nH]c(=NC[C@@]34CCC[C@@H]3CCO4)c2n1 | true | CC1CC2CCCC(CCC34CCCC3CCC4)C2C1 | c1cn2cc[nH]c(=NCC34CCCC3CCO4)c2n1 | 272.352 | 75.3507 | 1.83072 | 4 | 1 |
CN(c1ncnc2cc(N)ccc12)[C@@H](CN)C(F)(F)F | 2,191,574,079 | SCAPEVAYSVEYBB-JTQLQIEISA-N | 285.273 | 1.538 | 0 | 10 | CDAE | null | CN(c1ncnc2cc(N)ccc12)[C@@H](CN)C(F)(F)F | true | CCC(C(C)C1CCCC2CC(C)CCC21)C(C)(C)C | c1ccc2ncncc2c1 | 285.273 | 71.2508 | 1.5378 | 5 | 2 |
C[C@@H]1CCOCC[C@H]1NCCCc1cnn(C)c1 | 2,046,732,543 | UYKZJVXTTCGKIN-TZMCWYRMSA-N | 251.374 | 1.757 | 0 | 10 | CDAE | null | C[C@@H]1CCOCC[C@H]1NCCCc1cnn(C)c1 | true | CC1CCC(CCCCC2CCCCCC2C)C1 | c1n[nH]cc1CCCNC1CCCOCC1 | 251.374 | 72.5367 | 1.7574 | 4 | 1 |
O=C(O)[C@@]1(Cc2cnsn2)C(F)(F)C12CCC2 | 1,944,777,757 | BTIXXBDXZGLTTM-SECBINFHSA-N | 260.265 | 1.971 | 0 | 10 | CDAE | null | O=C(O)[C@@]1(Cc2cnsn2)C(F)(F)C12CCC2 | true | CC(C)C1(CC2CCCC2)C(C)(C)C12CCC2 | c1nsnc1CC1CC12CCC2 | 260.265 | 54.9128 | 1.9708 | 4 | 1 |
CNC(=O)[C@@H]1CCN(C(=O)NCC[C@H]2C[C@H]3CC[C@H]2C3)C1 | 643,229,111 | OBBQTYVTYXNAAC-XDQVBPFNSA-N | 293.411 | 1.59 | 0 | 10 | CDAE | null | CNC(=O)[C@@H]1CCN(C(=O)NCC[C@H]2C[C@H]3CC[C@H]2C3)C1 | true | CCC(C)C1CCC(C(C)CCCC2CC3CCC2C3)C1 | O=C(NCCC1CC2CCC1C2)N1CCCC1 | 293.411 | 80.7004 | 1.5902 | 2 | 2 |
CC(C)N(CC(N)=O)C(=O)Nc1ccc(C(=O)O)cc1 | 42,440,321 | KVMGCEBDXFHBFF-UHFFFAOYSA-N | 279.296 | 1.112 | 0 | 10 | CDAE | null | CC(C)N(CC(N)=O)C(=O)Nc1ccc(C(=O)O)cc1 | true | CC(C)CC(C(C)C)C(C)CC1CCC(C(C)C)CC1 | c1ccccc1 | 279.296 | 73.4564 | 1.1124 | 3 | 3 |
NC(=O)N1CC[C@H](CNC(=O)c2coc(C(F)F)c2)C1 | 1,773,930,551 | CQLDWTZHLZWMAH-SSDOTTSWSA-N | 287.266 | 1.348 | 0 | 10 | CDAE | null | NC(=O)N1CC[C@H](CNC(=O)c2coc(C(F)F)c2)C1 | true | CC(C)C1CCC(CCC(C)C2CCC(C(C)C)C2)C1 | O=C(NCC1CCNC1)c1ccoc1 | 287.266 | 65.2616 | 1.3476 | 3 | 2 |
Cc1cnc(CNC[C@@H]2CN[C@@H]3CCOC[C@H]3C2)s1 | 2,122,966,938 | FODPWYKGOZFVSD-JHJVBQTASA-N | 281.425 | 1.556 | 0 | 10 | CDAE | null | Cc1cnc(CNC[C@@H]2CN[C@@H]3CCOC[C@H]3C2)s1 | true | CC1CCC(CCCC2CCC3CCCCC3C2)C1 | c1csc(CNCC2CNC3CCOCC3C2)n1 | 281.425 | 77.3814 | 1.55572 | 5 | 2 |
CCCC(C)(C)NS(=O)(=O)CC1(CNC)CC1 | 2,251,594,890 | PXOOXBJEFQBXQO-UHFFFAOYSA-N | 262.419 | 1.484 | 0 | 10 | CDAE | null | CCCC(C)(C)NS(=O)(=O)CC1(CNC)CC1 | true | CCCC(C)(C)CC(C)(C)CC1(CCC)CC1 | C1CC1 | 262.419 | 71.5032 | 1.4841 | 3 | 2 |
CC1(C)CC(=O)N[C@@H]1CN1C[C@H](O)C2(CCCC2)C1 | 2,117,758,380 | KSGLZLSZMHBPPT-NEPJUHHUSA-N | 266.385 | 1.138 | 0 | 10 | CDAE | null | CC1(C)CC(=O)N[C@@H]1CN1C[C@H](O)C2(CCCC2)C1 | true | CC1CC(CC2CC(C)C3(CCCC3)C2)C(C)(C)C1 | O=C1CCC(CN2CCC3(CCCC3)C2)N1 | 266.385 | 73.6765 | 1.138 | 3 | 2 |
CCCn1cncc1[C@H](CN)N(C)C[C@H](C)COC | 311,721,385 | PODIDDOIKUTMSG-STQMWFEESA-N | 268.405 | 1.507 | 0 | 10 | CDAE | null | CCCn1cncc1[C@H](CN)N(C)C[C@H](C)COC | true | CCCC(C)CC(C)C(CC)C1CCCC1CCC | c1c[nH]cn1 | 268.405 | 77.9834 | 1.5072 | 5 | 1 |
N[C@H](C1CC1)C(F)(F)C(=O)N[C@@H]1CCC[C@@H](F)C1 | 2,034,882,510 | UPSVMDMCVBQVCS-OPRDCNLKSA-N | 264.291 | 1.756 | 0 | 10 | CDAE | null | N[C@H](C1CC1)C(F)(F)C(=O)N[C@@H]1CCC[C@@H](F)C1 | true | CC1CCCC(CC(C)C(C)(C)C(C)C2CC2)C1 | O=C(CCC1CC1)NC1CCCCC1 | 264.291 | 60.9411 | 1.7559 | 2 | 2 |
COC[C@H](CCN1C(=O)[C@H]([C@H](C)F)N[C@H]1C)C(C)C | 2,133,574,834 | YJZYWEPIEJMFBS-RNJOBUHISA-N | 274.38 | 1.8 | 0 | 10 | CDAE | null | COC[C@H](CCN1C(=O)[C@H]([C@H](C)F)N[C@H]1C)C(C)C | true | CCCC(CCC1C(C)CC(C(C)C)C1C)C(C)C | O=C1CNCN1 | 274.38 | 73.4897 | 1.7995 | 3 | 1 |
C[C@H]1[C@@H](C)O[C@H](C)CN1C(=O)NC1CCC(N)CC1 | 418,387,789 | OVSYEXKTQZIGJV-HXFVIYLFSA-N | 269.389 | 1.464 | 0 | 10 | CDAE | null | C[C@@H]1CN(C(=O)NC2CCC(N)CC2)[C@@H](C)[C@@H](C)O1 | false | CC1CCC(CC(C)C2CC(C)CC(C)C2C)CC1 | O=C(NC1CCCCC1)N1CCOCC1 | 269.389 | 74.9401 | 1.4636 | 3 | 2 |
CC[C@@](C)(CC(=O)NC(=O)N[C@@H]1CC[C@@H]2C[C@@H]21)C(=O)O | 2,355,809,645 | CRNMYZHLZPUTNH-PUXPGTEJSA-N | 282.34 | 1.502 | 0 | 10 | CDAE | null | CC[C@@](C)(CC(=O)NC(=O)N[C@@H]1CC[C@@H]2C[C@@H]21)C(=O)O | true | CCC(C)(CC(C)CC(C)CC1CCC2CC12)C(C)C | C1CC2CC2C1 | 282.34 | 71.9442 | 1.5017 | 3 | 3 |
CO[C@H](C(=O)O)C1CN(C(=O)Nc2ccccc2F)C1 | 2,172,355,889 | KCDHCUFPRQFYFV-NSHDSACASA-N | 282.271 | 1.389 | 0 | 10 | CDAE | null | CO[C@H](C(=O)O)C1CN(C(=O)Nc2ccccc2F)C1 | true | CCC(C(C)C)C1CC(C(C)CC2CCCCC2C)C1 | O=C(Nc1ccccc1)N1CCC1 | 282.271 | 68.9145 | 1.389 | 3 | 2 |
CCCOCC[S@](=O)Cc1cnc(C(=O)O)s1 | 2,216,233,213 | BQNXABFYRWIEED-KRWDZBQOSA-N | 277.367 | 1.517 | 0 | 10 | CDAE | null | CCCOCC[S@](=O)Cc1cnc(C(=O)O)s1 | true | CCCCCCC(C)CC1CCC(C(C)C)C1 | c1cscn1 | 277.367 | 66.8967 | 1.5166 | 5 | 1 |
O=C(O)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1NC(=O)[C@H](F)C1CCC1 | 2,208,804,554 | KWQCWRKTXUXCRX-KKJSVHSVSA-N | 269.316 | 1.74 | 0 | 10 | CDAE | null | O=C(O)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1NC(=O)[C@H](F)C1CCC1 | true | CC(C)C1C2CCC(C2)C1CC(C)C(C)C1CCC1 | O=C(CC1CCC1)NC1CC2CCC1C2 | 269.316 | 66.1245 | 1.7401 | 2 | 2 |
N[C@H](CC[C@@H]1CCCO1)[C@@H]1CCCS(=O)(=O)C1 | 1,942,228,847 | VDJOFQSCBMGXEN-GRYCIOLGSA-N | 261.387 | 1.098 | 0 | 10 | CDAE | null | N[C@H](CC[C@@H]1CCCO1)[C@@H]1CCCS(=O)(=O)C1 | true | CC(CCC1CCCC1)C1CCCC(C)(C)C1 | O=S1(=O)CCCC(CCCC2CCCO2)C1 | 261.387 | 67.5612 | 1.0977 | 4 | 1 |
CCCc1nc([C@H](NC)[C@H]2CN3CCC[C@@H]3CO2)ns1 | 2,163,361,699 | PVKANOLVXSRYHT-NQBHXWOUSA-N | 296.44 | 1.614 | 0 | 10 | CDAE | null | CCCc1nc([C@H](NC)[C@H]2CN3CCC[C@@H]3CO2)ns1 | true | CCCC1CCC(C(CC)C2CCC3CCCC3C2)C1 | c1nc(CC2CN3CCCC3CO2)ns1 | 296.44 | 80.0397 | 1.6143 | 6 | 1 |
COC1(C(=O)N[C@H]2C[C@H](CCC(=O)O)C2)CCC1 | 1,876,320,706 | BDIMVQAGACQIJB-MGCOHNPYSA-N | 255.314 | 1.315 | 0 | 10 | CDAE | null | COC1(C(=O)N[C@H]2C[C@H](CCC(=O)O)C2)CCC1 | true | CCC1(C(C)CC2CC(CCC(C)C)C2)CCC1 | O=C(NC1CCC1)C1CCC1 | 255.314 | 65.1155 | 1.3151 | 3 | 2 |
C[C@@H](OC(C)(C)C)[C@H](NC(=O)[C@@H]1[C@@H](C)C1(F)F)C(=O)O | 2,153,621,972 | VJMZSFIZEZKJRL-HXFLIBJXSA-N | 293.31 | 1.661 | 0 | 10 | CDAE | null | C[C@@H]1[C@@H](C(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)(C)C)C1(F)F | false | CC(C)C(CC(C)C1C(C)C1(C)C)C(C)CC(C)(C)C | C1CC1 | 293.31 | 67.4675 | 1.6606 | 3 | 2 |
O=c1c(C2CC2)c(O)nc(O)n1[C@H]1CC[C@@H]2CC[C@@H]21 | 2,328,697,333 | UFEKHKLLFZTJFE-HGNGGELXSA-N | 262.309 | 1.893 | 0 | 10 | CDAE | null | O=c1c(C2CC2)c(O)nc(O)n1[C@H]1CC[C@@H]2CC[C@@H]21 | true | CC1CC(C)C(C2CCC3CCC32)C(C)C1C1CC1 | O=c1c(C2CC2)cncn1C1CCC2CCC21 | 262.309 | 68.2866 | 1.893 | 5 | 2 |
C[C@@H](C[C@@H](C)NC(=O)c1cnn(C)c1CN)C(F)F | 2,121,434,998 | ULRGEPSQDVCNFG-JGVFFNPUSA-N | 274.315 | 1.288 | 0 | 10 | CDAE | null | C[C@H](C[C@H](C)C(F)F)NC(=O)c1cnn(C)c1CN | false | CCC1C(C)CCC1C(C)CC(C)CC(C)C(C)C | c1cn[nH]c1 | 274.315 | 67.8126 | 1.2884 | 4 | 2 |
C[C@H]1Cc2ncn(C[C@H]3C[C@H](n4cncn4)C3)c2CN1 | 2,184,918,480 | LODCILXNHQBGCN-SRVKXCTJSA-N | 272.356 | 1.16 | 0 | 10 | CDAE | null | C[C@H]1Cc2ncn(C[C@H]3C[C@H](n4cncn4)C3)c2CN1 | true | CC1CCC2C(CCC2CC2CC(C3CCCC3)C2)C1 | c1ncn(C2CC(Cn3cnc4c3CNCC4)C2)n1 | 272.356 | 74.0157 | 1.1601 | 6 | 1 |
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