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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CCCC(CN)(CCC)C(=O)N[C@@H]1CCN(CC)C1 | 389,276,100 | SMBIGVDHYCQLLP-CYBMUJFWSA-N | 269.433 | 1.742 | 0 | 10 | CDAE | null | CCCC(CN)(CCC)C(=O)N[C@@H]1CCN(CC)C1 | true | CCCC(CC)(CCC)C(C)CC1CCC(CC)C1 | C1CCNC1 | 269.433 | 79.9651 | 1.7421 | 3 | 2 |
CN[C@@H](CCCOC)[C@@H](O)c1ccc(OC)cc1OC | 2,147,623,073 | CARMBDPKCVCPBO-ZFWWWQNUSA-N | 283.368 | 1.752 | 0 | 10 | CDAE | null | CN[C@@H](CCCOC)[C@@H](O)c1ccc(OC)cc1OC | true | CCCCCC(CC)C(C)C1CCC(CC)CC1CC | c1ccccc1 | 283.368 | 78.4635 | 1.7518 | 5 | 2 |
CS(=O)(=O)N1CC[C@H](CN(Cc2ccco2)C2CC2)C1 | 1,968,504,080 | HUQNNLDWLFMISX-GFCCVEGCSA-N | 298.408 | 1.526 | 0 | 10 | CDAE | null | CS(=O)(=O)N1CC[C@H](CN(Cc2ccco2)C2CC2)C1 | true | CC(C)(C)C1CCC(CC(CC2CCCC2)C2CC2)C1 | c1coc(CN(CC2CCNC2)C2CC2)c1 | 298.408 | 76.6638 | 1.5255 | 4 | 0 |
CCC[C@H](CCN)CNc1ccnc(C(=O)N(C)C)c1 | 227,470,765 | DVFCLFDSMLYDSJ-GFCCVEGCSA-N | 278.4 | 1.96 | 0 | 10 | CDAE | null | CCC[C@H](CCN)CNc1ccnc(C(=O)N(C)C)c1 | true | CCCC(CCC)CCC1CCCC(C(C)C(C)C)C1 | c1ccncc1 | 278.4 | 82.8136 | 1.9604 | 4 | 2 |
CCCSC[C@](C)(N[C@@H]1C=C[C@@H](OC)C1)C(=O)O | 2,326,484,159 | GOYCAEADIZTULD-WZRBSPASSA-N | 273.398 | 1.906 | 0 | 10 | CDAE | null | CCCSC[C@](C)(N[C@@H]1C=C[C@@H](OC)C1)C(=O)O | true | CCCCCC(C)(CC1CCC(CC)C1)C(C)C | C1=CCCC1 | 273.398 | 75.1345 | 1.906 | 4 | 2 |
COc1cnc(CN2CCC[C@@H](CC(=N)N)C2)nc1 | 2,352,246,824 | DHJFUADMIFHCAG-JTQLQIEISA-N | 263.345 | 1.023 | 0 | 10 | CDAE | null | COc1cnc(CN2CCC[C@@H](CC(=N)N)C2)nc1 | true | CCC1CCC(CC2CCCC(CC(C)C)C2)CC1 | c1cnc(CN2CCCCC2)nc1 | 263.345 | 73.1161 | 1.02327 | 5 | 2 |
O=C(c1ccc[nH]1)N1C[C@@H](c2ccccc2)[C@](F)(CO)C1 | 334,525,265 | GHVOTKOXKDIUKD-XJKSGUPXSA-N | 288.322 | 1.955 | 0 | 10 | CDAE | null | O=C(c1ccc[nH]1)N1C[C@@H](c2ccccc2)[C@](F)(CO)C1 | true | CCC1(C)CC(C(C)C2CCCC2)CC1C1CCCCC1 | O=C(c1ccc[nH]1)N1CCC(c2ccccc2)C1 | 288.322 | 76.804 | 1.9549 | 2 | 2 |
CC[C@@H]1CNCC[C@@]1(O)c1ccc(COC)cn1 | 2,078,420,562 | UGUACKUVRFMLHM-OCCSQVGLSA-N | 250.342 | 1.435 | 0 | 10 | CDAE | null | CC[C@@H]1CNCC[C@@]1(O)c1ccc(COC)cn1 | true | CCCC1CCC(C2(C)CCCCC2CC)CC1 | c1ccc(C2CCNCC2)nc1 | 250.342 | 70.1145 | 1.4351 | 4 | 2 |
NCCCO[C@]1(c2cccnn2)CCCc2scnc21 | 2,294,201,682 | PCLFXICUWREKIH-AWEZNQCLSA-N | 290.392 | 1.878 | 0 | 10 | CDAE | null | NCCCO[C@]1(c2cccnn2)CCCc2scnc21 | true | CCCCCC1(C2CCCCC2)CCCC2CCCC21 | c1cnnc(C2CCCc3scnc32)c1 | 290.392 | 77.4874 | 1.8784 | 6 | 1 |
O=S(=O)(CC(F)F)N[C@H](C(F)F)C1CCC1 | 1,992,093,654 | ILCIZONQVRQCTB-ZETCQYMHSA-N | 263.256 | 1.605 | 0 | 10 | CDAE | null | O=S(=O)(CC(F)F)N[C@H](C(F)F)C1CCC1 | true | CC(C)CC(C)(C)CC(C(C)C)C1CCC1 | C1CCC1 | 263.256 | 50.0595 | 1.6047 | 2 | 1 |
NC(=S)c1nccnc1N[C@H]1C[C@H]1C1CCOCC1 | 2,135,509,726 | RWPSPFVMYGUARG-UWVGGRQHSA-N | 278.381 | 1.338 | 0 | 10 | CDAE | null | NC(=S)c1nccnc1N[C@H]1C[C@H]1C1CCOCC1 | true | CC(C)C1CCCCC1CC1CC1C1CCCCC1 | c1cnc(NC2CC2C2CCOCC2)cn1 | 278.381 | 76.9801 | 1.3378 | 5 | 2 |
CO[C@H]1C[C@@H](NC(=O)Nc2ccc(C(=N)N)cc2)C1 | 2,265,481,206 | WPHXKDNFOXHGAU-PHIMTYICSA-N | 262.313 | 1.27 | 0 | 10 | CDAE | null | CO[C@H]1C[C@@H](NC(=O)Nc2ccc(C(=N)N)cc2)C1 | true | CCC1CC(CC(C)CC2CCC(C(C)C)CC2)C1 | O=C(Nc1ccccc1)NC1CCC1 | 262.313 | 73.4315 | 1.26957 | 3 | 4 |
CC1(C)[C@@H]2C[C@H]1CN(S(=O)(=O)c1cc[nH]c(=N)c1)C2 | 2,229,171,160 | SRZPVQDEYUWHFR-AOOOYVTPSA-N | 281.381 | 1.161 | 0 | 10 | CDAE | null | CC1(C)[C@@H]2C[C@H]1CN(S(=O)(=O)c1cc[nH]c(=N)c1)C2 | true | CC1CCCC(C(C)(C)C2CC3CC(C2)C3(C)C)C1 | N=c1cc(S(=O)(=O)N2CC3CC(C3)C2)cc[nH]1 | 281.381 | 70.7842 | 1.16077 | 3 | 2 |
CCN(CC1CCC1)C(=O)N1CCC[C@H](CN)C1 | 2,046,346,002 | SQNONUVJRVIHMC-CYBMUJFWSA-N | 253.39 | 1.899 | 0 | 10 | CDAE | null | CCN(CC1CCC1)C(=O)N1CCC[C@H](CN)C1 | true | CCC1CCCC(C(C)C(CC)CC2CCC2)C1 | O=C(NCC1CCC1)N1CCCCC1 | 253.39 | 73.3354 | 1.8991 | 2 | 1 |
COc1cc(N(C)C2(CN)CC(C)(C)C2)ncn1 | 2,046,089,476 | GYNRLPCODDQVPV-UHFFFAOYSA-N | 250.346 | 1.439 | 0 | 10 | CDAE | null | COc1cc(N(C)C2(CN)CC(C)(C)C2)ncn1 | true | CCC1CCCC(C(C)C2(CC)CC(C)(C)C2)C1 | c1cc(NC2CCC2)ncn1 | 250.346 | 71.7874 | 1.4389 | 5 | 1 |
O=C([C@@H]1CCCS1)N1CCCC[C@@H]1[C@H]1CCNC1 | 423,986,823 | YHFHVTWFCFDIPQ-XQQFMLRXSA-N | 268.426 | 1.873 | 0 | 10 | CDAE | null | O=C([C@@H]1CCCS1)N1CCCC[C@@H]1[C@H]1CCNC1 | true | CC(C1CCCC1)C1CCCCC1C1CCCC1 | O=C(C1CCCS1)N1CCCCC1C1CCNC1 | 268.426 | 75.8087 | 1.8726 | 3 | 1 |
N[C@@H]1[C@H]([S@](=O)C[C@@H]2CCCOC2)CCOC12CCC2 | 2,102,305,789 | RNDQGKNVLRCROD-BLLFTHONSA-N | 287.425 | 1.201 | 0 | 10 | CDAE | null | N[C@@H]1[C@H]([S@](=O)C[C@@H]2CCCOC2)CCOC12CCC2 | true | CC(CC1CCCCC1)C1CCCC2(CCC2)C1C | O=S(CC1CCCOC1)C1CCOC2(CCC2)C1 | 287.425 | 75.4668 | 1.2006 | 4 | 1 |
CP(C)(=O)[C@@H]1CC[C@@](NCCCCCO)(C(=O)O)C1 | 2,351,441,573 | XIHOLNCLEMUJLZ-YPMHNXCESA-N | 291.328 | 1.737 | 0 | 10 | CDAE | null | CP(C)(=O)[C@@H]1CC[C@@](NCCCCCO)(C(=O)O)C1 | true | CCCCCCCC1(C(C)C)CCC(C(C)(C)C)C1 | C1CCCC1 | 291.328 | 76.3998 | 1.7372 | 4 | 3 |
CC(C)(C)OC(=O)NC1(CN[C@@H]2CCN[C@@H]3C[C@H]23)CCC1 | 1,884,994,021 | AOGSRSBTBIOXIZ-JHJVBQTASA-N | 295.427 | 1.774 | 0 | 10 | CDAE | null | CC(C)(C)OC(=O)NC1(CN[C@@H]2CCN[C@@H]3C[C@H]23)CCC1 | true | CC(CC(C)(C)C)CC1(CCC2CCCC3CC23)CCC1 | C1CC(CNC2CCNC3CC23)C1 | 295.427 | 82.2571 | 1.7738 | 4 | 3 |
CC1(C)CO[C@@H](CN2[C@H]3CC[C@H](C3)[C@@H]2CC(=O)O)CN1 | 2,355,845,330 | PTVXMQGNWLBFEK-XQHKEYJVSA-N | 282.384 | 1.081 | 0 | 10 | CDAE | null | CC1(C)CO[C@@H](CN2[C@H]3CC[C@H](C3)[C@@H]2CC(=O)O)CN1 | true | CC(C)CC1C2CCC(C2)C1CC1CCC(C)(C)CC1 | C1COC(CN2CC3CCC2C3)CN1 | 282.384 | 75.6975 | 1.081 | 4 | 2 |
COC(=O)c1ccc(NC(=O)[C@@H](O)C2CCCCC2)cn1 | 615,138,769 | OCGGSBIWZOYXGK-ZDUSSCGKSA-N | 292.335 | 1.748 | 0 | 10 | CDAE | null | COC(=O)c1ccc(NC(=O)[C@@H](O)C2CCCCC2)cn1 | true | CCC(C)C1CCC(CC(C)C(C)C2CCCCC2)CC1 | O=C(CC1CCCCC1)Nc1cccnc1 | 292.335 | 76.788 | 1.7479 | 5 | 2 |
NC(=S)C1(CS(=O)(=O)NC2(CC3CC3)CC2)CC1 | 2,069,522,779 | ATIBSMIUDMFPMU-UHFFFAOYSA-N | 288.438 | 1.305 | 0 | 10 | CDAE | null | NC(=S)C1(CS(=O)(=O)NC2(CC3CC3)CC2)CC1 | true | CC(C)C1(CC(C)(C)CC2(CC3CC3)CC2)CC1 | O=S(=O)(CC1CC1)NC1(CC2CC2)CC1 | 288.438 | 74.6809 | 1.3048 | 3 | 2 |
CCS(=O)(=O)CCCC(=O)[C@@](C)(O)c1ccccc1C | 2,147,023,524 | CUEOGOMWONFWJD-HNNXBMFYSA-N | 298.404 | 1.987 | 0 | 10 | CDAE | null | CCS(=O)(=O)CCCC(=O)[C@@](C)(O)c1ccccc1C | true | CCC(C)(C)CCCC(C)C(C)(C)C1CCCCC1C | c1ccccc1 | 298.404 | 79.3186 | 1.98652 | 4 | 1 |
CCCOc1ncnc(N2CCCC[C@@H]2CN)c1N | 1,876,325,770 | NRQUMYIGNHFTLV-SNVBAGLBSA-N | 265.361 | 1.165 | 0 | 10 | CDAE | null | CCCOc1ncnc(N2CCCC[C@@H]2CN)c1N | true | CCCCC1CCCC(C2CCCCC2CC)C1C | c1cc(N2CCCCC2)ncn1 | 265.361 | 76.2698 | 1.1652 | 6 | 2 |
COCCNC[C@H](C)C[C@@H]1C[C@H]2COCC[C@H]2O1 | 2,031,712,742 | SMLXBJAOCTXSOV-XJFOESAGSA-N | 257.374 | 1.443 | 0 | 10 | CDAE | null | COCCNC[C@H](C)C[C@@H]1C[C@H]2COCC[C@H]2O1 | true | CCCCCCC(C)CC1CC2CCCCC2C1 | C1CC2OCCC2CO1 | 257.374 | 70.7307 | 1.4426 | 4 | 1 |
CC(C)CNCc1cnc(N2CC[C@@H](O)[C@@H](CO)C2)s1 | 2,155,334,940 | SZDKUYLUONBEKO-DGCLKSJQSA-N | 299.44 | 1.068 | 0 | 10 | CDAE | null | CC(C)CNCc1cnc(N2CC[C@@H](O)[C@@H](CO)C2)s1 | true | CCC1CC(C2CCC(CCCC(C)C)C2)CCC1C | c1csc(N2CCCCC2)n1 | 299.44 | 82.0713 | 1.0682 | 6 | 3 |
C[C@H](N)[C@H]1CN(C(=O)N[C@@H]2C[C@H]2c2ccsc2)CCO1 | 529,377,498 | AMTUXQIPENAGQO-FTYKPCCVSA-N | 295.408 | 1.362 | 0 | 10 | CDAE | null | C[C@H](N)[C@H]1CN(C(=O)N[C@@H]2C[C@H]2c2ccsc2)CCO1 | true | CC(C)C1CCCC(C(C)CC2CC2C2CCCC2)C1 | O=C(NC1CC1c1ccsc1)N1CCOCC1 | 295.408 | 78.9591 | 1.3616 | 4 | 2 |
CC[C@](C)(CNC(=O)C(C)(C)[C@@H](N)C(C)C)OC | 713,008,135 | IKQBABUUKWNPOK-SMDDNHRTSA-N | 258.406 | 1.927 | 0 | 10 | CDAE | null | CC[C@](C)(CNC(=O)C(C)(C)[C@@H](N)C(C)C)OC | true | CCC(C)(CC)CCC(C)C(C)(C)C(C)C(C)C | 258.406 | 75.3091 | 1.9272 | 3 | 2 | |
N[C@H](C1CCCCC1)[C@]1(O)CO[C@H](C(F)(F)F)C1 | 2,065,749,519 | YNTJQRLUWRWXFA-HBNTYKKESA-N | 267.291 | 1.976 | 0 | 10 | CDAE | null | N[C@H](C1CCCCC1)[C@]1(O)CO[C@H](C(F)(F)F)C1 | true | CC(C1CCCCC1)C1(C)CCC(C(C)(C)C)C1 | C1CCC(CC2CCOC2)CC1 | 267.291 | 59.9122 | 1.9763 | 3 | 2 |
Cc1ccc(C(=O)N2CCC[C@@H]2C(C)(C)CN)nc1 | 2,099,630,694 | MDAGYHIFZBAUJZ-CYBMUJFWSA-N | 261.369 | 1.98 | 0 | 10 | CDAE | null | Cc1ccc(C(=O)N2CCC[C@@H]2C(C)(C)CN)nc1 | true | CCC(C)(C)C1CCCC1C(C)C1CCC(C)CC1 | O=C(c1ccccn1)N1CCCC1 | 261.369 | 75.8679 | 1.97952 | 3 | 1 |
CN=c1ccc2nc(C3CC4(CCNCC4)C3)[nH]c2[nH]1 | 2,177,459,056 | UKYLIDWJEBPHAL-UHFFFAOYSA-N | 271.368 | 1.669 | 0 | 10 | CDAE | null | CN=c1ccc2nc(C3CC4(CCNCC4)C3)[nH]c2[nH]1 | true | CCC1CCC2CC(C3CC4(CCCCC4)C3)CC2C1 | N=c1ccc2nc(C3CC4(CCNCC4)C3)[nH]c2[nH]1 | 271.368 | 78.4431 | 1.6687 | 3 | 3 |
COCCNCc1c(Cl)ncn1Cc1ocnc1C | 2,118,698,898 | ISODNGGTPLSIED-UHFFFAOYSA-N | 284.747 | 1.617 | 0 | 10 | CDAE | null | COCCNCc1c(Cl)ncn1Cc1ocnc1C | true | CCCCCCC1C(C)CCC1CC1CCCC1C | c1cn(Cc2cnco2)cn1 | 284.747 | 71.1617 | 1.61722 | 6 | 1 |
NC[C@@H]1CC[C@@H](NC(=O)NCCc2cc(F)ccc2F)C1 | 417,821,858 | WNHRCXPDYVHNOT-ZWNOBZJWSA-N | 297.349 | 1.934 | 0 | 10 | CDAE | null | NC[C@@H]1CC[C@@H](NC(=O)NCCc2cc(F)ccc2F)C1 | true | CCC1CCC(CC(C)CCCC2CC(C)CCC2C)C1 | O=C(NCCc1ccccc1)NC1CCCC1 | 297.349 | 76.7798 | 1.9339 | 2 | 3 |
CCOC(=O)c1c[nH]nc1SC[C@H](ON)C(C)C | 2,059,027,299 | RNQKJLSXLLEDDN-VIFPVBQESA-N | 273.358 | 1.593 | 0 | 10 | CDAE | null | CCOC(=O)c1c[nH]nc1SC[C@H](ON)C(C)C | true | CCCC(C)C1CCCC1CCC(CC)C(C)C | c1cn[nH]c1 | 273.358 | 69.1666 | 1.5934 | 6 | 2 |
CCOCCOCC[S@](=N)(=O)C[C@@H]1CCCO1 | 1,917,975,914 | JBWLLNVNHOQXMT-GTNSWQLSSA-N | 265.375 | 1.265 | 0 | 10 | CDAE | null | CCOCCOCC[S@](=N)(=O)C[C@@H]1CCCO1 | true | CCCCCCCCC(C)(C)CC1CCCC1 | C1CCOC1 | 265.375 | 66.8821 | 1.26527 | 5 | 1 |
CC[C@H](N)[C@H](c1cccc(Cl)c1)N(C)[C@@H]1COC[C@@H]1O | 709,272,566 | FBKDMCXSSILIER-XGUBFFRZSA-N | 298.814 | 1.81 | 0 | 10 | CDAE | null | CC[C@H](N)[C@H](c1cccc(Cl)c1)N(C)[C@@H]1COC[C@@H]1O | true | CCC(C)C(C1CCCC(C)C1)C(C)C1CCCC1C | c1ccc(CNC2CCOC2)cc1 | 298.814 | 80.8362 | 1.8099 | 4 | 2 |
CCN(C)c1nc(N)c(C(=O)NC[C@H](C)CN(C)C)s1 | 380,455,348 | OCDYAKSHLSFLTE-VIFPVBQESA-N | 299.444 | 1.109 | 0 | 10 | CDAE | null | CCN(C)c1nc(N)c(C(=O)NC[C@H](C)CN(C)C)s1 | true | CCC(C)C1CC(C)C(C(C)CCC(C)CC(C)C)C1 | c1cscn1 | 299.444 | 85.5216 | 1.1089 | 6 | 2 |
O=C(O)C[C@H]1CCCCN1C(=O)NCC1CSC1 | 697,944,250 | BOVJNZFESKUDFN-SNVBAGLBSA-N | 272.37 | 1.388 | 0 | 10 | CDAE | null | O=C(O)C[C@H]1CCCCN1C(=O)NCC1CSC1 | true | CC(C)CC1CCCCC1C(C)CCC1CCC1 | O=C(NCC1CSC1)N1CCCCC1 | 272.37 | 70.8115 | 1.3882 | 3 | 2 |
CCC[C@H]1COC[C@]1(CN)N1CCC(C)(OC)CC1 | 699,554,237 | BPDQUAYZQUUQLD-ZFWWWQNUSA-N | 270.417 | 1.631 | 0 | 10 | CDAE | null | CCC[C@H]1COC[C@]1(CN)N1CCC(C)(OC)CC1 | true | CCCC1CCCC1(CC)C1CCC(C)(CC)CC1 | C1CCN(C2CCOC2)CC1 | 270.417 | 77.2234 | 1.6313 | 4 | 1 |
CC[C@@H]1CC[C@@H]1N(C)C[C@H](N)[C@@H]1C[C@@H]2CCO[C@@H]12 | 2,083,165,647 | JRNASPLULYGDOU-HCDMYHGNSA-N | 252.402 | 1.859 | 0 | 10 | CDAE | null | CC[C@@H]1CC[C@@H]1N(C)C[C@H](N)[C@@H]1C[C@@H]2CCO[C@H]21 | false | CCC1CCC1C(C)CC(C)C1CC2CCCC21 | C1CC(NCCC2CC3CCOC23)C1 | 252.402 | 73.3624 | 1.8591 | 3 | 1 |
CN[C@H]1CCC[C@H]1Oc1nc(C(C)(C)C)ncc1N | 2,271,160,990 | DVYIWXJSPCQURQ-WDEREUQCSA-N | 264.373 | 1.876 | 0 | 10 | CDAE | null | CN[C@H]1CCC[C@H]1Oc1nc(C(C)(C)C)ncc1N | true | CCC1CCCC1CC1CC(C(C)(C)C)CCC1C | c1cc(OC2CCCC2)ncn1 | 264.373 | 76.2591 | 1.8756 | 5 | 2 |
CN(C[C@H]1CCCO1)C[C@@]1(C(=O)O)CCOC(C)(C)C1 | 2,161,531,830 | MCLWDKQMRHRQKC-IUODEOHRSA-N | 285.384 | 1.757 | 0 | 10 | CDAE | null | CN(C[C@H]1CCCO1)C[C@@]1(C(=O)O)CCOC(C)(C)C1 | true | CC(CC1CCCC1)CC1(C(C)C)CCCC(C)(C)C1 | C1COC(CNCC2CCOCC2)C1 | 285.384 | 75.8048 | 1.7572 | 4 | 1 |
CC(C)n1nnnc1CN[C@@H]1CCOc2ccccc21 | 697,996,688 | ORBLDDKILABVBJ-GFCCVEGCSA-N | 273.34 | 1.867 | 0 | 10 | CDAE | null | CC(C)n1nnnc1CN[C@@H]1CCOc2ccccc21 | true | CC(C)C1CCCC1CCC1CCCC2CCCCC21 | c1ccc2c(c1)OCCC2NCc1nnn[nH]1 | 273.34 | 74.3367 | 1.8674 | 6 | 1 |
CCCO[C@@H]1CS(=O)(=O)C[C@@H]1n1ccnc1C(F)F | 2,128,985,037 | ZBCMLIKQRPIHBL-DTWKUNHWSA-N | 294.323 | 1.585 | 0 | 10 | CDAE | null | CCCO[C@@H]1CS(=O)(=O)C[C@@H]1n1ccnc1C(F)F | true | CCCCC1CC(C)(C)CC1C1CCCC1C(C)C | O=S1(=O)CCC(n2ccnc2)C1 | 294.323 | 64.9058 | 1.5854 | 5 | 0 |
NCCc1ccc(N2C(=O)CC(C(F)F)CC2=O)cc1 | 2,150,874,511 | WBEYUWWFUZDJAA-UHFFFAOYSA-N | 282.29 | 1.723 | 0 | 10 | CDAE | null | NCCc1ccc(N2C(=O)CC(C(F)F)CC2=O)cc1 | true | CCCC1CCC(C2C(C)CC(C(C)C)CC2C)CC1 | O=C1CCCC(=O)N1c1ccccc1 | 282.29 | 70.4214 | 1.7225 | 3 | 1 |
NCc1cc(NC(=O)c2cc[nH]c(=O)c2)ccc1F | 236,224,799 | INXLYEPZUQJNPX-UHFFFAOYSA-N | 261.256 | 1.225 | 0 | 10 | CDAE | null | NCc1cc(NC(=O)c2cc[nH]c(=O)c2)ccc1F | true | CCC1CC(CC(C)C2CCCC(C)C2)CCC1C | O=C(Nc1ccccc1)c1cc[nH]c(=O)c1 | 261.256 | 69.3073 | 1.225 | 3 | 3 |
CC1(C)C[C@H]([C@@H](O)c2cn3c(n2)COCC3)CO1 | 2,041,432,842 | YIGMAEGDKFOJSW-JOYOIKCWSA-N | 252.314 | 1.262 | 0 | 10 | CDAE | null | CC1(C)C[C@H]([C@@H](O)c2cn3c(n2)COCC3)CO1 | true | CC(C1CC2CCCCC2C1)C1CCC(C)(C)C1 | c1c(CC2CCOC2)nc2n1CCOC2 | 252.314 | 64.9808 | 1.2618 | 5 | 1 |
C[C@@H]1O[C@H](C)C[C@H]1C(=O)N[C@H]1CC[C@H](C(=O)O)CC1 | 686,445,187 | XSXCAWIBKBLSLR-IYKVGLELSA-N | 269.341 | 1.56 | 0 | 10 | CDAE | null | C[C@@H]1C[C@@H](C(=O)N[C@H]2CC[C@H](C(=O)O)CC2)[C@H](C)O1 | false | CC1CC(C)C(C(C)CC2CCC(C(C)C)CC2)C1 | O=C(NC1CCCCC1)C1CCOC1 | 269.341 | 69.6405 | 1.5595 | 3 | 2 |
C[C@@H]1CCN(C(=O)[C@@H]2C[C@H]2C2CCCC2)[C@H](C(N)=O)C1 | 651,779,317 | ATMWYJUMAFYTSU-CABNGKKXSA-N | 278.396 | 1.925 | 0 | 10 | CDAE | null | C[C@@H]1CCN(C(=O)[C@@H]2C[C@H]2C2CCCC2)[C@H](C(N)=O)C1 | true | CC1CCC(C(C)C2CC2C2CCCC2)C(C(C)C)C1 | O=C(C1CC1C1CCCC1)N1CCCCC1 | 278.396 | 76.6484 | 1.9251 | 2 | 1 |
CC[C@@H](N)CN(CC)Cc1ncccc1C(=O)O | 2,053,088,280 | FBLKLQYGPXJCRY-SNVBAGLBSA-N | 251.33 | 1.339 | 0 | 10 | CDAE | null | CC[C@@H](N)CN(CC)Cc1ncccc1C(=O)O | true | CCC(C)CC(CC)CC1CCCCC1C(C)C | c1ccncc1 | 251.33 | 70.4137 | 1.339 | 4 | 2 |
COC[C@@H]1C[C@@H]1C[C@H](O)[C@@H]1CN(C(C)C)CCO1 | 2,069,751,766 | JIQRKLCYLIJCQE-RFGFWPKPSA-N | 257.374 | 1.129 | 0 | 10 | CDAE | null | COC[C@@H]1C[C@@H]1C[C@H](O)[C@@H]1CN(C(C)C)CCO1 | true | CCCC1CC1CC(C)C1CCCC(C(C)C)C1 | C1COC(CCC2CC2)CN1 | 257.374 | 70.5458 | 1.1291 | 4 | 1 |
COC(=O)Nc1cc(S(N)(=O)=O)ccc1Cl | 40,383,517 | LOLCYYNCPJSVSB-UHFFFAOYSA-N | 264.69 | 1.166 | 0 | 10 | CDAE | null | COC(=O)Nc1cc(S(N)(=O)=O)ccc1Cl | true | CCC(C)CC1CC(C(C)(C)C)CCC1C | c1ccccc1 | 264.69 | 58.8529 | 1.1657 | 4 | 2 |
COCCN[C@H](C(=O)OC)C1CCC(C)(C)CC1 | 310,986,707 | KPZLHBDPNVRSOO-LBPRGKRZSA-N | 257.374 | 1.98 | 0 | 10 | CDAE | null | COCCN[C@H](C(=O)OC)C1CCC(C)(C)CC1 | true | CCCCCC(C(C)CC)C1CCC(C)(C)CC1 | C1CCCCC1 | 257.374 | 71.4217 | 1.9804 | 4 | 1 |
Cc1cc(CN(C)[C@@H]2C[P@@](C)(=O)C[C@@H]2O)ccn1 | 2,052,812,073 | LPUMSBSTSHVVOK-FHSNZYRGSA-N | 268.297 | 1.558 | 0 | 10 | CDAE | null | Cc1cc(CN(C)[C@@H]2C[P@@](C)(=O)C[C@@H]2O)ccn1 | true | CC1CCCC(CC(C)C2CC(C)(C)CC2C)C1 | O=[PH]1CCC(NCc2ccncc2)C1 | 268.297 | 73.5003 | 1.55782 | 4 | 1 |
C[C@H]1CSCCN(C(=O)[C@@]2(C(F)(F)F)CCNC2)C1 | 379,558,977 | MQIDNWBVIIUYTA-MWLCHTKSSA-N | 296.358 | 1.74 | 0 | 10 | CDAE | null | C[C@H]1CSCCN(C(=O)[C@@]2(C(F)(F)F)CCNC2)C1 | true | CC1CCCCC(C(C)C2(C(C)(C)C)CCCC2)C1 | O=C(C1CCNC1)N1CCCSCC1 | 296.358 | 69.0437 | 1.7399 | 3 | 1 |
CCCN[C@H](c1nn(C)nc1C)[C@@]1(O)C=CCCC1 | 2,274,406,833 | ZKXFUZNRQIMBBM-ZIAGYGMSSA-N | 264.373 | 1.635 | 0 | 10 | CDAE | null | CCCN[C@H](c1nn(C)nc1C)[C@@]1(O)C=CCCC1 | true | CCCCC(C1CC(C)CC1C)C1(C)CCCCC1 | C1=CC(Cc2cn[nH]n2)CCC1 | 264.373 | 74.7155 | 1.63542 | 5 | 2 |
CNCc1cnc(C)cc1N1CC[S@@](=O)C[C@@H]1C | 2,051,912,789 | XQFQTKRHTFNCEX-BBATYDOGSA-N | 267.398 | 1.067 | 0 | 10 | CDAE | null | CNCc1cnc(C)cc1N1CC[S@@](=O)C[C@@H]1C | true | CCCC1CCC(C)CC1C1CCC(C)CC1C | O=S1CCN(c2ccncc2)CC1 | 267.398 | 76.4221 | 1.06662 | 4 | 1 |
CC[C@@H]1CN(S(=O)(=O)C[C@@H]2C[C@H]2C)CC[C@H]1N | 1,906,285,260 | IUGULEGIXRCBCX-WISYIIOYSA-N | 260.403 | 1.031 | 0 | 10 | CDAE | null | CC[C@@H]1CN(S(=O)(=O)C[C@@H]2C[C@H]2C)CC[C@H]1N | true | CCC1CC(C(C)(C)CC2CC2C)CCC1C | O=S(=O)(CC1CC1)N1CCCCC1 | 260.403 | 69.0042 | 1.0314 | 3 | 1 |
C[C@@H]1CN([C@](C)(C(=O)O)[C@@H]2CC2(C)C)CC[C@H]1CO | 2,351,095,452 | SHCCZXVGDYURKS-ZAZJYDDPSA-N | 269.385 | 1.826 | 0 | 10 | CDAE | null | C[C@@H]1CN([C@](C)(C(=O)O)[C@@H]2CC2(C)C)CC[C@H]1CO | true | CCC1CCC(C(C)(C(C)C)C2CC2(C)C)CC1C | C1CCN(CC2CC2)CC1 | 269.385 | 73.8586 | 1.8261 | 3 | 2 |
N[C@@H]1COCC[C@H]1[C@H](O)CCCOCc1ccccc1 | 1,954,416,838 | KXNNPRFNVNDUEO-BZUAXINKSA-N | 279.38 | 1.708 | 0 | 10 | CDAE | null | N[C@@H]1COCC[C@H]1[C@H](O)CCCOCc1ccccc1 | true | CC(CCCCCC1CCCCC1)C1CCCCC1C | c1ccc(COCCCCC2CCOCC2)cc1 | 279.38 | 78.2402 | 1.7081 | 4 | 2 |
C[C@]12C[C@](C(=O)N3CCC[C@@H]4CCNC[C@H]43)(CO1)C2 | 2,137,918,388 | HHIVPAJYJGXVGM-QHSBEEBCSA-N | 264.369 | 1.156 | 0 | 10 | CDAE | null | C[C@]12C[C@](C(=O)N3CCC[C@@H]4CCNC[C@H]43)(CO1)C2 | true | CC(C1CCCC2CCCCC21)C12CCC(C)(C1)C2 | O=C(N1CCCC2CCNCC21)C12COC(C1)C2 | 264.369 | 71.7357 | 1.156 | 3 | 1 |
CCN[C@@H](C1CCOCC1)[C@@H](O)CCSCC | 1,943,363,541 | RHGMLEHATHHVKD-STQMWFEESA-N | 261.431 | 1.895 | 0 | 10 | CDAE | null | CCN[C@@H](C1CCOCC1)[C@@H](O)CCSCC | true | CCCCCC(C)C(CCC)C1CCCCC1 | C1CCOCC1 | 261.431 | 74.6305 | 1.8952 | 4 | 2 |
COC(=O)[C@H](C)NC(=O)NCc1cc(C(F)(F)F)on1 | 2,192,901,631 | BOLOPFMEYFQLGA-YFKPBYRVSA-N | 295.217 | 1.054 | 0 | 10 | CDAE | null | COC(=O)[C@H](C)NC(=O)NCc1cc(C(F)(F)F)on1 | true | CCC(C)C(C)CC(C)CCC1CCC(C(C)(C)C)C1 | c1cnoc1 | 295.217 | 58.3544 | 1.0541 | 5 | 2 |
NC(=S)c1ccc(CC(=O)N2C[C@@H]3C[C@@H]3[C@@H]3C[C@@H]32)cc1 | 2,174,072,170 | IXUYPEVBWFVWME-XUXIUFHCSA-N | 286.4 | 1.73 | 0 | 10 | CDAE | null | NC(=S)c1ccc(CC(=O)N2C[C@@H]3C[C@@H]3[C@@H]3C[C@@H]32)cc1 | true | CC(C)C1CCC(CC(C)C2CC3CC3C3CC23)CC1 | O=C(Cc1ccccc1)N1CC2CC2C2CC21 | 286.4 | 81.2384 | 1.7301 | 2 | 1 |
Cc1nsc(CNC(=O)C[C@H]2CCNC2(C)C)n1 | 2,254,073,615 | VTGJELOSONESGG-SECBINFHSA-N | 268.386 | 1.241 | 0 | 10 | CDAE | null | Cc1nsc(CNC(=O)C[C@H]2CCNC2(C)C)n1 | true | CC1CCC(CCC(C)CC2CCCC2(C)C)C1 | O=C(CC1CCNC1)NCc1ncns1 | 268.386 | 71.2984 | 1.24092 | 5 | 2 |
C[C@@]12CC[C@@H]1C(=O)N(C1CCC(C(=O)O)CC1)C2=O | 2,142,175,703 | UOCVHCFHYRCUTG-YJYFASPASA-N | 265.309 | 1.415 | 0 | 10 | CDAE | null | C[C@@]12CC[C@@H]1C(=O)N(C1CCC(C(=O)O)CC1)C2=O | true | CC(C)C1CCC(C2C(C)C3CCC3(C)C2C)CC1 | O=C1C2CCC2C(=O)N1C1CCCCC1 | 265.309 | 66.0658 | 1.4149 | 3 | 1 |
COCCNC[C@H]1CCCN1C(=O)N1CCC[C@@H](C)C1 | 2,145,858,481 | MGKPDEHEYCNIFW-ZIAGYGMSSA-N | 283.416 | 1.539 | 0 | 10 | CDAE | null | COCCNC[C@H]1CCCN1C(=O)N1CCC[C@@H](C)C1 | true | CCCCCCC1CCCC1C(C)C1CCCC(C)C1 | O=C(N1CCCCC1)N1CCCC1 | 283.416 | 79.8407 | 1.5387 | 3 | 1 |
CC1(C)CN(c2nc(C3CC3)cs2)C[C@H](CO)O1 | 2,219,485,052 | IRSCUYSEVKRZGG-SNVBAGLBSA-N | 268.382 | 1.997 | 0 | 10 | CDAE | null | CC1(C)CN(c2nc(C3CC3)cs2)C[C@H](CO)O1 | true | CCC1CC(C2CCC(C3CC3)C2)CC(C)(C)C1 | c1sc(N2CCOCC2)nc1C1CC1 | 268.382 | 72.3398 | 1.9966 | 5 | 1 |
CCN[C@H](C)c1cnn(CCO[C@H]2CCOC2)c1 | 724,990,662 | QOFKNKMXJKHOOA-YPMHNXCESA-N | 253.346 | 1.359 | 0 | 10 | CDAE | null | CCN[C@H](C)c1cnn(CCO[C@H]2CCOC2)c1 | true | CCCC(C)C1CCC(CCCC2CCCC2)C1 | c1cnn(CCOC2CCOC2)c1 | 253.346 | 69.4947 | 1.3591 | 5 | 1 |
CC[C@@](C)(CO)N[C@@]1(C(=O)O)CSCC(C)(C)C1 | 2,322,341,500 | CCURUHZPOKLJJI-QWHCGFSZSA-N | 275.414 | 1.724 | 0 | 10 | CDAE | null | CC[C@@](C)(CO)N[C@@]1(C(=O)O)CSCC(C)(C)C1 | true | CCC(C)(CC)CC1(C(C)C)CCCC(C)(C)C1 | C1CCSCC1 | 275.414 | 75.0073 | 1.7235 | 4 | 3 |
NCc1cc(F)cnc1N1C[C@@H]2[C@@H](C1)[C@H]1C=C[C@H]2C1 | 383,010,329 | DAIHXFCXAKGHJX-NUZBWSBOSA-N | 259.328 | 1.938 | 0 | 10 | CDAE | null | NCc1cc(F)cnc1N1C[C@@H]2[C@@H](C1)[C@H]1C=C[C@H]2C1 | true | CCC1CC(C)CCC1C1CC2C3CCC(C3)C2C1 | C1=CC2CC1C1CN(c3ccccn3)CC21 | 259.328 | 72.0164 | 1.9377 | 3 | 1 |
CS[C@@H]1CC[C@H](N(C)C(=O)[C@@H]2CCCN(C)C2=O)C1 | 1,332,394,009 | PXESAXKDZWCSEB-QJPTWQEYSA-N | 284.425 | 1.597 | 0 | 10 | CDAE | null | CS[C@@H]1CC[C@H](N(C)C(=O)[C@@H]2CCCN(C)C2=O)C1 | true | CCC1CCC(C(C)C(C)C2CCCC(C)C2C)C1 | O=C1NCCCC1C(=O)NC1CCCC1 | 284.425 | 78.073 | 1.5973 | 3 | 0 |
C[C@@H](OC(=O)CO[C@@H]1CCOC1)c1ccc(F)nc1 | 1,348,785,504 | KSUJUFCYQMVIHK-MWLCHTKSSA-N | 269.272 | 1.63 | 0 | 10 | CDAE | null | C[C@@H](OC(=O)CO[C@@H]1CCOC1)c1ccc(F)nc1 | true | CC1CCC(C(C)CC(C)CCC2CCCC2)CC1 | O=C(COC1CCOC1)OCc1cccnc1 | 269.272 | 63.878 | 1.6304 | 5 | 0 |
COC[C@H]1CC[C@H](CNCCOCCC(=N)NO)C1 | 2,125,487,294 | ANSLVIQQUXOSBC-RYUDHWBXSA-N | 273.377 | 1.001 | 0 | 10 | CDAE | null | COC[C@H]1CC[C@H](CNCCOCCC(=N)NO)C1 | true | CCCC1CCC(CCCCCCCC(C)CC)C1 | C1CCCC1 | 273.377 | 73.6616 | 1.00147 | 5 | 4 |
CCOCCCNC(=O)N[C@H](C)c1ccncc1OC | 189,627,667 | NLCJHRHPWUQYCO-LLVKDONJSA-N | 281.356 | 1.877 | 0 | 10 | CDAE | null | CCOCCCNC(=O)N[C@H](C)c1ccncc1OC | true | CCCCCCCC(C)CC(C)C1CCCCC1CC | c1ccncc1 | 281.356 | 76.8484 | 1.877 | 4 | 2 |
CCn1ccc([C@@H](NN)c2ccncc2Cl)n1 | 2,248,931,602 | AOPBSKOBLZOTNK-NSHDSACASA-N | 251.721 | 1.504 | 0 | 10 | CDAE | null | CCn1ccc([C@@H](NN)c2ccncc2Cl)n1 | true | CCC1CCC(C(CC)C2CCCCC2C)C1 | c1cc(Cc2cc[nH]n2)ccn1 | 251.721 | 66.3141 | 1.5041 | 5 | 2 |
CC1(C)CN([C@H]2CCOC3(CCC3)C2)[C@H](CN)CO1 | 1,880,825,298 | USKMKIKJPPFEIR-QWHCGFSZSA-N | 268.401 | 1.526 | 0 | 10 | CDAE | null | CC1(C)CN([C@H]2CCOC3(CCC3)C2)[C@H](CN)CO1 | true | CCC1CCC(C)(C)CC1C1CCCC2(CCC2)C1 | C1CC2(C1)CC(N1CCOCC1)CCO2 | 268.401 | 75.1354 | 1.5262 | 4 | 1 |
COCC1(C[C@H](N)[C@@]2(O)C[C@@H]3CC[C@H](C2)N3C)CCC1 | 2,159,195,406 | RKDFQNNHWCNBKU-KNCOVGOOSA-N | 282.428 | 1.508 | 0 | 10 | CDAE | null | COCC1(C[C@H](N)[C@]2(O)C[C@H]3CC[C@@H](C2)N3C)CCC1 | false | CCCC1(CC(C)C2(C)CC3CCC(C2)C3C)CCC1 | C1CC(CCC2CC3CCC(C2)N3)C1 | 282.428 | 79.5092 | 1.5082 | 4 | 2 |
CCC[C@@](C)(N=c1[nH]nc([C@H]2CCCO2)s1)C(=O)OC | 2,204,991,662 | GIQFISFITKGVOQ-NOZJJQNGSA-N | 299.396 | 1.955 | 0 | 10 | CDAE | null | CCC[C@@](C)(N=c1[nH]nc([C@H]2CCCO2)s1)C(=O)OC | true | CCCC(C)(CC1CCC(C2CCCC2)C1)C(C)CC | N=c1[nH]nc(C2CCCO2)s1 | 299.396 | 75.2837 | 1.9552 | 6 | 1 |
CCOc1cc(C)c(CC(=O)NCC(=O)O)cc1C | 71,597,601 | KCDVXCBQYAFIRI-UHFFFAOYSA-N | 265.309 | 1.445 | 0 | 10 | CDAE | null | CCOc1cc(C)c(CC(=O)NCC(=O)O)cc1C | true | CCCC1CC(C)C(CC(C)CCC(C)C)CC1C | c1ccccc1 | 265.309 | 71.4345 | 1.44544 | 3 | 2 |
CC(C)CCCN1C[C@H]2C[C@H]1[C@@H]2NC(=O)Cc1cc[nH]n1 | 1,401,822,089 | SXWLVTIRAHOHKT-IVMMDQJWSA-N | 290.411 | 1.577 | 0 | 10 | CDAE | null | CC(C)CCCN1C[C@H]2C[C@H]1[C@@H]2NC(=O)Cc1cc[nH]n1 | true | CC(C)CCCC1CC2CC1C2CC(C)CC1CCCC1 | O=C(Cc1cc[nH]n1)NC1C2CNC1C2 | 290.411 | 81.7624 | 1.5773 | 3 | 2 |
CO[C@]1(CN)CCCN([C@@H](C)C[C@@H]2CCOC2)C1 | 2,327,830,260 | WJKSGUMSFKSNIR-IHRRRGAJSA-N | 256.39 | 1.241 | 0 | 10 | CDAE | null | CO[C@]1(CN)CCCN([C@@H](C)C[C@@H]2CCOC2)C1 | true | CCC1(CC)CCCC(C(C)CC2CCCC2)C1 | C1CCN(CCC2CCOC2)CC1 | 256.39 | 72.6064 | 1.2412 | 4 | 1 |
CCc1nn(CC)c(C[C@](O)(CC)CN)c1Cl | 149,991,610 | MEJCUYMBURVMCR-GFCCVEGCSA-N | 259.781 | 1.761 | 0 | 10 | CDAE | null | CCc1nn(CC)c(C[C@](O)(CC)CN)c1Cl | true | CCC1CC(CC)C(CC(C)(CC)CC)C1C | c1cn[nH]c1 | 259.781 | 70.2882 | 1.7611 | 4 | 2 |
Nc1cnn2ccc(N3C[C@H]4CCC(F)(F)[C@H]4C3)nc12 | 2,295,861,293 | WVVBAKGLQNBEKF-BDAKNGLRSA-N | 279.294 | 1.793 | 0 | 10 | CDAE | null | Nc1cnn2ccc(N3C[C@H]4CCC(F)(F)[C@H]4C3)nc12 | true | CC1CCC2CCC(C3CC4CCC(C)(C)C4C3)CC12 | c1cc2nc(N3CC4CCCC4C3)ccn2n1 | 279.294 | 70.7734 | 1.793 | 5 | 1 |
Nc1ccc(NC[C@H]2C[C@H](O)[C@H](N)C2)cc1C(F)F | 2,339,095,498 | YTBDVURAYDZUHI-HFKOZYHYSA-N | 271.311 | 1.717 | 0 | 10 | CDAE | null | Nc1ccc(NC[C@@H]2C[C@@H](N)[C@@H](O)C2)cc1C(F)F | false | CC(C)C1CC(CCC2CC(C)C(C)C2)CCC1C | c1ccc(NCC2CCCC2)cc1 | 271.311 | 71.0073 | 1.7165 | 4 | 4 |
CN[C@H](C[C@@H]1C[C@H]1OC)[C@@](C)(O)c1ccccn1 | 2,067,918,109 | YNZAWCQZTPVHNW-UNJBNNCHSA-N | 250.342 | 1.302 | 0 | 10 | CDAE | null | CN[C@H](C[C@@H]1C[C@H]1OC)[C@@](C)(O)c1ccccn1 | true | CCC1CC1CC(CC)C(C)(C)C1CCCCC1 | c1ccc(CCCC2CC2)nc1 | 250.342 | 70.1765 | 1.3021 | 4 | 2 |
Cc1n[nH]cc1N[C@]1(C(=O)O)CCN[C@@H]1C(C)(C)C | 2,349,828,455 | LDPFSAUDYMOGAC-ZWNOBZJWSA-N | 266.345 | 1.361 | 0 | 10 | CDAE | null | Cc1n[nH]cc1N[C@]1(C(=O)O)CCN[C@@H]1C(C)(C)C | true | CC1CCCC1CC1(C(C)C)CCCC1C(C)(C)C | c1n[nH]cc1NC1CCNC1 | 266.345 | 73.1769 | 1.36142 | 4 | 4 |
C[C@H](C(=O)NCCN1[C@@H](C)CCC[C@H]1C)c1cnn(C)c1 | 531,409,935 | DXJPGNDLOFXCBA-MJBXVCDLSA-N | 292.427 | 1.903 | 0 | 10 | CDAE | null | C[C@H](C(=O)NCCN1[C@H](C)CCC[C@@H]1C)c1cnn(C)c1 | false | CC1CCC(C(C)C(C)CCCC2C(C)CCCC2C)C1 | O=C(Cc1cn[nH]c1)NCCN1CCCCC1 | 292.427 | 84.1137 | 1.9027 | 4 | 1 |
CCN[C@@H](c1ncnn1C)C1(C)CCSCC1 | 2,018,449,761 | ZGVSHVBCDRWYCG-JTQLQIEISA-N | 254.403 | 1.999 | 0 | 10 | CDAE | null | CCN[C@@H](c1ncnn1C)C1(C)CCSCC1 | true | CCCC(C1CCCC1C)C1(C)CCCCC1 | c1n[nH]c(CC2CCSCC2)n1 | 254.403 | 72.0867 | 1.999 | 5 | 1 |
Clc1nc(O[C@H]2CC[C@@H]3NCC[C@@H]3C2)c2nc[nH]c2n1 | 2,356,133,520 | LPLJTZRMVQLMCX-VGMNWLOBSA-N | 293.758 | 1.916 | 0 | 10 | CDAE | null | Clc1nc(O[C@H]2CC[C@@H]3NCC[C@@H]3C2)c2nc[nH]c2n1 | true | CC1CC2CCCC2C(CC2CCC3CCCC3C2)C1 | c1nc(OC2CCC3NCCC3C2)c2nc[nH]c2n1 | 293.758 | 74.8584 | 1.9157 | 5 | 2 |
CO[C@@H]1CCN(c2ncc(C(=N)NO)s2)[C@@H]1C | 2,253,289,106 | ZAJOOHNNYWAVNC-RNFRBKRXSA-N | 256.331 | 1.061 | 0 | 10 | CDAE | null | CO[C@@H]1CCN(c2ncc(C(=N)NO)s2)[C@@H]1C | true | CCC(C)C1CCC(C2CCC(CC)C2C)C1 | c1csc(N2CCCC2)n1 | 256.331 | 66.0869 | 1.06087 | 6 | 3 |
COc1ccc(C(=O)N[C@H]2CCC[C@@H]2CCN)nc1 | 1,913,965,205 | AGTVTFXNZCUIFI-PWSUYJOCSA-N | 263.341 | 1.338 | 0 | 10 | CDAE | null | COc1ccc(C(=O)N[C@H]2CCC[C@@H]2CCN)nc1 | true | CCCC1CCCC1CC(C)C1CCC(CC)CC1 | O=C(NC1CCCC1)c1ccccn1 | 263.341 | 73.0556 | 1.3375 | 4 | 2 |
Nc1cc(Cl)c(N2C[C@@H](O)C3(CC3)C2)c(C(=O)O)c1 | 2,093,336,036 | NRSGCXNQXUNHGH-SNVBAGLBSA-N | 282.727 | 1.582 | 0 | 10 | CDAE | null | Nc1cc(Cl)c(N2C[C@@H](O)C3(CC3)C2)c(C(=O)O)c1 | true | CC1CC(C)C(C2CC(C)C3(CC3)C2)C(C(C)C)C1 | c1ccc(N2CCC3(CC3)C2)cc1 | 282.727 | 72.7105 | 1.5815 | 4 | 3 |
Cc1sc(N(C)Cc2cnn(C)c2C)nc1CO | 2,052,547,472 | BJOSKMCKJPCOPL-UHFFFAOYSA-N | 266.37 | 1.622 | 0 | 10 | CDAE | null | Cc1sc(N(C)Cc2cnn(C)c2C)nc1CO | true | CCC1CC(C(C)CC2CCC(C)C2C)CC1C | c1csc(NCc2cn[nH]c2)n1 | 266.37 | 72.8258 | 1.62214 | 6 | 1 |
CC(C)(F)COC[C@@](N)(C(=O)O)C1CC2(CC2)C1 | 2,321,675,822 | GIHOEKOVVSOGIL-ZDUSSCGKSA-N | 259.321 | 1.723 | 0 | 10 | CDAE | null | CC(C)(F)COC[C@@](N)(C(=O)O)C1CC2(CC2)C1 | true | CC(C)C(C)(CCCC(C)(C)C)C1CC2(CC2)C1 | C1CC2(C1)CC2 | 259.321 | 64.9512 | 1.7234 | 3 | 2 |
CN(CC[C@H]1CCOC1)C(=O)[C@H](N)CC(C)(F)F | 2,075,517,474 | CDCXSVRELHVSHY-VHSXEESVSA-N | 264.316 | 1.244 | 0 | 10 | CDAE | null | CN(CC[C@H]1CCOC1)C(=O)[C@H](N)CC(C)(F)F | true | CC(CCC1CCCC1)C(C)C(C)CC(C)(C)C | C1CCOC1 | 264.316 | 64.3934 | 1.244 | 3 | 1 |
O=C(N[C@H]1[C@H]2CCC[C@H]21)N[C@H](Cc1cccs1)C(=O)O | 2,172,327,656 | DGADSYBIHCZUEG-WRWGMCAJSA-N | 294.376 | 1.842 | 0 | 10 | CDAE | null | O=C(N[C@@H]1[C@@H]2CCC[C@@H]21)N[C@H](Cc1cccs1)C(=O)O | false | CC(CC(CC1CCCC1)C(C)C)CC1C2CCCC21 | O=C(NCCc1cccs1)NC1C2CCCC21 | 294.376 | 75.7332 | 1.8415 | 3 | 3 |
COC(=O)c1cc(=NC[C@H]2CO[C@@H](C)C2)[nH]c(Cl)n1 | 2,129,207,982 | GPGYXUJMDBTMMF-YUMQZZPRSA-N | 285.731 | 1.175 | 0 | 10 | CDAE | null | COC(=O)c1cc(=NC[C@H]2CO[C@@H](C)C2)[nH]c(Cl)n1 | true | CCC(C)C1CC(C)CC(CCC2CCC(C)C2)C1 | c1cc(=NCC2CCOC2)[nH]cn1 | 285.731 | 68.8882 | 1.1754 | 5 | 1 |
Cn1nc([C@H]2C[C@H](N)CCO2)c2ccccc2c1=O | 1,952,690,050 | GIQAHTWHKJLBGM-BXKDBHETSA-N | 259.309 | 1.112 | 0 | 10 | CDAE | null | Cn1nc([C@H]2C[C@H](N)CCO2)c2ccccc2c1=O | true | CC1CCCC(C2CC(C)C(C)C3CCCCC23)C1 | O=c1[nH]nc(C2CCCCO2)c2ccccc12 | 259.309 | 72.8864 | 1.1123 | 5 | 1 |
CC(C)(C)OC(=O)N1CC[C@@H](Nc2nccc(O)n2)C1 | 1,883,207,485 | FCFJFRLWSFVOCK-SECBINFHSA-N | 280.328 | 1.604 | 0 | 10 | CDAE | null | CC(C)(C)OC(=O)N1CC[C@@H](Nc2nccc(O)n2)C1 | true | CC1CCCC(CC2CCC(C(C)CC(C)(C)C)C2)C1 | c1cnc(NC2CCNC2)nc1 | 280.328 | 73.5315 | 1.6035 | 6 | 2 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.