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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CC1(C)OC[C@H](N)[C@@H]1NCC[C@H]1CCCOCC1 | 2,081,889,863 | KXHYPYYPYRXMMY-AGIUHOORSA-N | 256.39 | 1.288 | 0 | 10 | CDAE | null | CC1(C)OC[C@H](N)[C@@H]1NCC[C@H]1CCCOCC1 | true | CC1CCC(C)(C)C1CCCC1CCCCCC1 | C1COCCC(CCNC2CCOC2)C1 | 256.39 | 72.5741 | 1.2875 | 4 | 2 |
CC(C)[C@H](C(=O)N1CCC[C@H](C(C)(C)O)C1)C(N)=S | 719,673,823 | CZWRQHGYWGJVLX-QWRGUYRKSA-N | 286.441 | 1.554 | 0 | 10 | CDAE | null | CC(C)[C@H](C(=O)N1CCC[C@H](C(C)(C)O)C1)C(N)=S | true | CC(C)C(C(C)C)C(C)C1CCCC(C(C)(C)C)C1 | C1CCNCC1 | 286.441 | 80.7152 | 1.5542 | 3 | 2 |
O=C(O)C1(N2C[C@H](O)C3(CCCC3)C2)CCSCC1 | 2,345,279,939 | UMMNALPTAJOQIF-NSHDSACASA-N | 285.409 | 1.574 | 0 | 10 | CDAE | null | O=C(O)C1(N2C[C@H](O)C3(CCCC3)C2)CCSCC1 | true | CC1CC(C2(C(C)C)CCCCC2)CC12CCCC2 | C1CCC2(C1)CCN(C1CCSCC1)C2 | 285.409 | 75.4066 | 1.5737 | 4 | 2 |
Cc1cc(C)c(C(N)=S)c(N2CC[C@H](C)[C@@H](O)C2)n1 | 230,251,708 | VQVGEUZLBRTZKG-KWQFWETISA-N | 279.409 | 1.54 | 0 | 10 | CDAE | null | Cc1cc(C)c(C(N)=S)c(N2CC[C@H](C)[C@@H](O)C2)n1 | true | CC1CC(C)C(C(C)C)C(C2CCC(C)C(C)C2)C1 | c1ccc(N2CCCCC2)nc1 | 279.409 | 81.5992 | 1.53974 | 4 | 2 |
OC[C@@H]1CCCCC[C@@H]1CN1CCO[C@H]2COC[C@H]21 | 2,143,141,605 | VBRGGUGYBONKJK-BARDWOONSA-N | 269.385 | 1.275 | 0 | 10 | CDAE | null | OC[C@@H]1CCCCC[C@@H]1CN1CCO[C@H]2COC[C@H]21 | true | CCC1CCCCCC1CC1CCCC2CCCC21 | C1CCCC(CN2CCOC3COCC32)CC1 | 269.385 | 73.0708 | 1.2748 | 4 | 1 |
C[C@@H](NS(=O)(=O)[C@H]1CC[C@H](C(=O)O)C1)c1ccncc1 | 712,818,082 | MNRPZWGJPYYZKH-USWWRNFRSA-N | 298.364 | 1.315 | 0 | 10 | CDAE | null | C[C@@H](NS(=O)(=O)[C@H]1CC[C@H](C(=O)O)C1)c1ccncc1 | true | CC(C)C1CCC(C(C)(C)CC(C)C2CCCCC2)C1 | O=S(=O)(NCc1ccncc1)C1CCCC1 | 298.364 | 73.4723 | 1.3153 | 4 | 2 |
CCOC(=O)[C@H](CC)N(C)[C@@H](CCO)C(F)(F)F | 2,058,228,587 | HIMGANVNMRXLAK-IUCAKERBSA-N | 271.279 | 1.573 | 0 | 10 | CDAE | null | CCOC(=O)[C@H](CC)N(C)[C@@H](CCO)C(F)(F)F | true | CCCC(C)C(CC)C(C)C(CCC)C(C)(C)C | 271.279 | 60.0208 | 1.5732 | 4 | 1 | |
O=C1CCCCN1Cc1cn(-c2ccc(F)cc2)nn1 | 630,597,762 | FFUANGXWLISKRW-UHFFFAOYSA-N | 274.299 | 1.919 | 0 | 10 | CDAE | null | O=C1CCCCN1Cc1cn(-c2ccc(F)cc2)nn1 | true | CC1CCC(C2CCC(CC3CCCCC3C)C2)CC1 | O=C1CCCCN1Cc1cn(-c2ccccc2)nn1 | 274.299 | 70.585 | 1.9189 | 4 | 0 |
COc1ncc(Cl)cc1[C@H](N)[C@@]1(O)CCN(C)[C@H](C)C1 | 2,281,571,625 | KRMNAYHKDACGQM-LJWDBELGSA-N | 299.802 | 1.589 | 0 | 10 | CDAE | null | COc1ncc(Cl)cc1[C@H](N)[C@@]1(O)CCN(C)[C@H](C)C1 | true | CCC1CCC(C)CC1C(C)C1(C)CCC(C)C(C)C1 | c1cncc(CC2CCNCC2)c1 | 299.802 | 79.0032 | 1.5886 | 5 | 2 |
C[C@]12CNC[C@H]1C[C@@](O)(c1cccc3c1COC3)C2 | 2,116,194,529 | KKPJQSJBDDOOGE-KCXAZCMYSA-N | 259.349 | 1.924 | 0 | 10 | CDAE | null | C[C@]12CNC[C@H]1C[C@@](O)(c1cccc3c1COC3)C2 | true | CC12CCCC1CC(C)(C1CCCC3CCCC31)C2 | c1cc2c(c(C3CC4CNCC4C3)c1)COC2 | 259.349 | 72.5325 | 1.9239 | 3 | 2 |
COC(C)(C)CN(C)c1nnc2c(c1CN)CCC2 | 2,128,584,820 | GOZAIBQNENCPHG-UHFFFAOYSA-N | 264.373 | 1.285 | 0 | 10 | CDAE | null | COC(C)(C)CN(C)c1nnc2c(c1CN)CCC2 | true | CCC1C(C(C)CC(C)(C)CC)CCC2CCCC21 | c1cc2c(nn1)CCC2 | 264.373 | 76.3064 | 1.2852 | 5 | 1 |
CCN(CC(C)(C)CN)C(=O)c1cnccc1OC | 1,927,248,960 | QVLXSZMPOIDWMI-UHFFFAOYSA-N | 265.357 | 1.537 | 0 | 10 | CDAE | null | CCN(CC(C)(C)CN)C(=O)c1cnccc1OC | true | CCC(CC(C)(C)CC)C(C)C1CCCCC1CC | c1ccncc1 | 265.357 | 75.2019 | 1.5372 | 4 | 1 |
CC1(C)[C@H](N)C[C@@H]1CC(=O)NCC12CCC(CC1)CO2 | 2,186,214,288 | ZAUIVUWCSWGJGB-LGESCRJUSA-N | 280.412 | 1.825 | 0 | 10 | CDAE | null | CC1(C)[C@@H](CC(=O)NCC23CCC(CC2)CO3)C[C@H]1N | false | CC(CCC12CCC(CC1)CC2)CC1CC(C)C1(C)C | O=C(CC1CCC1)NCC12CCC(CC1)CO2 | 280.412 | 78.1311 | 1.8253 | 3 | 2 |
CC(=O)CCCCN1C[C@@H]2CCCS(=O)(=O)[C@@H]2C1 | 2,028,428,170 | KQUFQQDCABHLCF-QWHCGFSZSA-N | 273.398 | 1.255 | 0 | 10 | CDAE | null | CC(=O)CCCCN1C[C@@H]2CCCS(=O)(=O)[C@@H]2C1 | true | CC(C)CCCCC1CC2CCCC(C)(C)C2C1 | O=S1(=O)CCCC2CNCC21 | 273.398 | 71.2708 | 1.2547 | 4 | 0 |
C[C@]1(P(C)(C)=O)CCCCN1C[C@@H]1COCCN1 | 2,084,605,513 | BJZWEMMVJYJEQO-OLZOCXBDSA-N | 274.345 | 1.8 | 0 | 10 | CDAE | null | C[C@]1(P(C)(C)=O)CCCCN1C[C@@H]1COCCN1 | true | CC(C)(C)C1(C)CCCCC1CC1CCCCC1 | C1CCN(CC2COCCN2)CC1 | 274.345 | 75.8932 | 1.7996 | 4 | 1 |
Cc1nc(C(N)=S)cc(-n2nnc3ccccc32)n1 | 308,300,120 | IUKORGIQJGVBCG-UHFFFAOYSA-N | 270.321 | 1.153 | 0 | 10 | CDAE | null | Cc1nc(C(N)=S)cc(-n2nnc3ccccc32)n1 | true | CC1CC(C(C)C)CC(C2CCC3CCCCC32)C1 | c1ccc2c(c1)nnn2-c1ccncn1 | 270.321 | 75.0794 | 1.15312 | 6 | 1 |
O=C(CCc1cccs1)N1CC[C@@]2(C[C@@H](O)CO2)C1 | 2,137,120,336 | FQABFUVPVCFBSM-BXUZGUMPSA-N | 281.377 | 1.433 | 0 | 10 | CDAE | null | O=C(CCc1cccs1)N1CC[C@@]2(C[C@@H](O)CO2)C1 | true | CC1CCC2(CCC(C(C)CCC3CCCC3)C2)C1 | O=C(CCc1cccs1)N1CCC2(CCCO2)C1 | 281.377 | 73.1438 | 1.433 | 4 | 1 |
CC(C)[C@@H](CCn1nnnc1[C@H]1CCSC1)C(=O)O | 1,914,833,702 | VALSIFRKLMJBGU-VHSXEESVSA-N | 284.385 | 1.641 | 0 | 10 | CDAE | null | CC(C)[C@@H](CCn1nnnc1[C@H]1CCSC1)C(=O)O | true | CC(C)C(CCC1CCCC1C1CCCC1)C(C)C | C1CC(c2nnn[nH]2)CS1 | 284.385 | 73.0808 | 1.6405 | 6 | 1 |
C[C@H]1C[C@H](C[C@]2(N)CC[C@@H](S(C)(=O)=O)C2)C[C@@H](C)O1 | 2,336,452,301 | VBXGVDLZZBMAOX-XVIXHAIJSA-N | 289.441 | 1.875 | 0 | 10 | CDAE | null | C[C@@H]1C[C@@H](C[C@]2(N)CC[C@@H](S(C)(=O)=O)C2)C[C@H](C)O1 | false | CC1CC(C)CC(CC2(C)CCC(C(C)(C)C)C2)C1 | C1CCC(CC2CCOCC2)C1 | 289.441 | 76.7512 | 1.8747 | 4 | 1 |
CCn1nc(C(C)C)cc1C(=O)NCC[C@H]1C[C@@H](N)C1 | 1,875,501,716 | IAGYYHBXCAKRAP-TXEJJXNPSA-N | 278.4 | 1.884 | 0 | 10 | CDAE | null | CCn1nc(C(C)C)cc1C(=O)NCC[C@H]1C[C@@H](N)C1 | true | CCC1CC(C(C)C)CC1C(C)CCCC1CC(C)C1 | O=C(NCCC1CCC1)c1ccn[nH]1 | 278.4 | 79.6396 | 1.8836 | 4 | 2 |
CCO[C@@H]1C[C@H](NN(C)S(=O)(=O)C(C)C)C12CCC2 | 2,339,707,714 | TUKYJQXFGVZZML-NWDGAFQWSA-N | 290.429 | 1.509 | 0 | 10 | CDAE | null | CCO[C@@H]1C[C@H](NN(C)S(=O)(=O)C(C)C)C12CCC2 | true | CCCC1CC(CC(C)C(C)(C)C(C)C)C12CCC2 | C1CC2(C1)CCC2 | 290.429 | 75.0575 | 1.5087 | 4 | 1 |
CN(C)C1CCC(NC(=O)c2ccc(CN)nc2)CC1 | 1,922,337,848 | MCKYQYUPTYOYNH-UHFFFAOYSA-N | 276.384 | 1.143 | 0 | 10 | CDAE | null | CN(C)C1CCC(NC(=O)c2ccc(CN)nc2)CC1 | true | CCC1CCC(C(C)CC2CCC(C(C)C)CC2)CC1 | O=C(NC1CCCCC1)c1cccnc1 | 276.384 | 79.3256 | 1.1429 | 4 | 2 |
N[C@@H]1C[C@H](O)[C@@H](OC[C@@H]2C[C@@H]3CCCC[C@@H]3O2)C1 | 2,309,085,089 | GSPWQIDWDDKWJI-ZFSZKFIGSA-N | 255.358 | 1.201 | 0 | 10 | CDAE | null | N[C@H]1C[C@H](OC[C@@H]2C[C@@H]3CCCC[C@@H]3O2)[C@@H](O)C1 | false | CC1CC(C)C(CCC2CC3CCCCC3C2)C1 | C1CCC(OCC2CC3CCCCC3O2)C1 | 255.358 | 68.1922 | 1.2013 | 4 | 2 |
N[C@H](C[C@@H]1COCCC1(F)F)C1(O)CC(C2CC2)C1 | 2,120,269,490 | ZXFUHEPWFNYUJA-QZQSVVMZSA-N | 275.339 | 1.927 | 0 | 10 | CDAE | null | N[C@H](C[C@@H]1COCCC1(F)F)C1(O)CC(C2CC2)C1 | true | CC(CC1CCCCC1(C)C)C1(C)CC(C2CC2)C1 | C1COCC(CCC2CC(C3CC3)C2)C1 | 275.339 | 66.8632 | 1.9267 | 3 | 2 |
CO[C@@H]1CN(C)C[C@@H]1N[C@H]1CCCO[C@@H]1C(C)(C)C | 2,103,992,670 | VYNKGSZUOIOLFT-FQUUOJAGSA-N | 270.417 | 1.499 | 0 | 10 | CDAE | null | CO[C@@H]1CN(C)C[C@@H]1N[C@H]1CCCO[C@@H]1C(C)(C)C | true | CCC1CC(C)CC1CC1CCCCC1C(C)(C)C | C1COCC(NC2CCNC2)C1 | 270.417 | 77.4347 | 1.4987 | 4 | 1 |
COC1(CNC(=O)N2CC(F)(F)C[C@@H]2CC(=O)O)CC1 | 2,200,603,741 | INIQEQZCHGLBLN-QMMMGPOBSA-N | 292.282 | 1.059 | 0 | 10 | CDAE | null | COC1(CNC(=O)N2CC(F)(F)C[C@@H]2CC(=O)O)CC1 | true | CCC1(CCC(C)C2CC(C)(C)CC2CC(C)C)CC1 | O=C(NCC1CC1)N1CCCC1 | 292.282 | 64.6835 | 1.0593 | 3 | 2 |
CCC[C@H](C)[C@H](OCC(=O)O)c1nc(C)n(C)n1 | 2,262,058,096 | IYMSHXNGQYFJAR-KWQFWETISA-N | 255.318 | 1.702 | 0 | 10 | CDAE | null | CCC[C@H](C)[C@H](OCC(=O)O)c1nc(C)n(C)n1 | true | CCCC(C)C(CCC(C)C)C1CC(C)C(C)C1 | c1nc[nH]n1 | 255.318 | 66.1408 | 1.70202 | 5 | 1 |
CCCn1ncc(OC)c1[C@H](NN)c1cnc(Cl)n1C | 696,477,166 | VAPFHNRZNPGYKP-SNVBAGLBSA-N | 298.778 | 1.241 | 0 | 10 | CDAE | null | CCCn1ncc(OC)c1[C@H](NN)c1cnc(Cl)n1C | true | CCCC1CCC(CC)C1C(CC)C1CCC(C)C1C | c1cc(Cc2cnc[nH]2)[nH]n1 | 298.778 | 76.4541 | 1.2413 | 7 | 2 |
C[C@H]1NC(=O)N(Cc2ccn(C3CCCC3)n2)C1=O | 335,963,622 | HPUIKTNLZBXFGL-SECBINFHSA-N | 262.313 | 1.439 | 0 | 10 | CDAE | null | C[C@H]1NC(=O)N(Cc2ccn(C3CCCC3)n2)C1=O | true | CC1CC(C)C(CC2CCC(C3CCCC3)C2)C1C | O=C1CNC(=O)N1Cc1ccn(C2CCCC2)n1 | 262.313 | 68.2757 | 1.4385 | 4 | 1 |
CO[C@@H]1C[C@@H]2C[C@H]1C[C@H]2N1CC[C@H]1CNC(C)C | 2,308,689,267 | RHPRFGJKUCGFEH-BTFPBAQTSA-N | 252.402 | 1.872 | 0 | 10 | CDAE | null | CO[C@@H]1C[C@@H]2C[C@H]1C[C@H]2N1CC[C@H]1CNC(C)C | true | CCC1CC2CC1CC2C1CCC1CCC(C)C | C1CN(C2CC3CCC2C3)C1 | 252.402 | 73.6657 | 1.8722 | 3 | 1 |
C[C@@H]1[C@H](N(C)C)CCN1C[C@@H]1CC[C@H](C(=O)O)C1 | 2,061,339,340 | PURVKGJCXJTOMS-FVCCEPFGSA-N | 254.374 | 1.512 | 0 | 10 | CDAE | null | C[C@@H]1[C@H](N(C)C)CCN1C[C@@H]1CC[C@H](C(=O)O)C1 | true | CC(C)C1CCC(CC2CCC(C(C)C)C2C)C1 | C1CCC(CN2CCCC2)C1 | 254.374 | 71.5938 | 1.5117 | 3 | 1 |
OC[C@H]1CO[C@@H](CNc2cccnc2C(F)(F)F)C1 | 1,965,712,903 | RGWBZTCDAKGQDQ-DTWKUNHWSA-N | 276.258 | 1.91 | 0 | 10 | CDAE | null | OC[C@H]1CO[C@@H](CNc2cccnc2C(F)(F)F)C1 | true | CCC1CCC(CCC2CCCCC2C(C)(C)C)C1 | c1cncc(NCC2CCCO2)c1 | 276.258 | 62.6615 | 1.9097 | 4 | 2 |
CCO[C@@H]1C[C@H](N[C@@H]2CCCC[C@@H]2CCO)[C@@H]1OC | 2,090,569,035 | SLFHTSFEUPAMSE-QMIVOQANSA-N | 271.401 | 1.71 | 0 | 10 | CDAE | null | CCO[C@@H]1C[C@H](N[C@@H]2CCCC[C@@H]2CCO)[C@@H]1OC | true | CCCC1CCCCC1CC1CC(CCC)C1CC | C1CCC(NC2CCC2)CC1 | 271.401 | 75.2005 | 1.7096 | 4 | 2 |
N[C@H](CC(=O)Nc1ncc(C(=O)O)o1)c1ccccc1 | 2,172,858,885 | RREXJPUNBKSWOS-SECBINFHSA-N | 275.264 | 1.401 | 0 | 10 | CDAE | null | N[C@H](CC(=O)Nc1ncc(C(=O)O)o1)c1ccccc1 | true | CC(CC1CCC(C(C)C)C1)CC(C)C1CCCCC1 | O=C(CCc1ccccc1)Nc1ncco1 | 275.264 | 70.0794 | 1.4014 | 5 | 3 |
CC[C@H](C)[C@H](CN1C(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C1=O)NC | 2,279,532,770 | HWSZAENRXAADCK-VPCRRHSYSA-N | 278.396 | 1.652 | 0 | 10 | CDAE | null | CC[C@H](C)[C@H](CN1C(=O)[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C1=O)NC | false | CCC(C)C(CC)CC1C(C)C2C3CCC(C3)C2C1C | O=C1NC(=O)C2C3CCC(C3)C12 | 278.396 | 76.8337 | 1.6516 | 3 | 1 |
CC(C)C[C@@H](CC(=O)O)NC(=O)N1CC[C@H](N(C)C)C1 | 2,152,393,335 | DITDCTOZENWQDZ-RYUDHWBXSA-N | 285.388 | 1.221 | 0 | 10 | CDAE | null | CC(C)C[C@@H](CC(=O)O)NC(=O)N1CC[C@H](N(C)C)C1 | true | CC(C)CC(CC(C)C)CC(C)C1CCC(C(C)C)C1 | C1CCNC1 | 285.388 | 77.6925 | 1.2213 | 3 | 2 |
C[C@@H]1CC[C@H](N(C)[C@]2(C(=O)O)CCCCNC2)CS1 | 2,346,529,085 | JMNXIWJOOQAMAX-MBNYWOFBSA-N | 286.441 | 1.799 | 0 | 10 | CDAE | null | C[C@@H]1CC[C@H](N(C)[C@]2(C(=O)O)CCCCNC2)CS1 | true | CC1CCC(C(C)C2(C(C)C)CCCCCC2)CC1 | C1CCC(NC2CCCSC2)CNC1 | 286.441 | 79.7925 | 1.7992 | 4 | 2 |
CO[C@@H]1CCN(C(=O)[C@@H](CN)C2CCC2)[C@@H]1C1CC1 | 1,882,886,350 | GKSWLZXRFQVFFO-BFHYXJOUSA-N | 266.385 | 1.387 | 0 | 10 | CDAE | null | CO[C@@H]1CCN(C(=O)[C@@H](CN)C2CCC2)[C@@H]1C1CC1 | true | CCC1CCC(C(C)C(CC)C2CCC2)C1C1CC1 | O=C(CC1CCC1)N1CCCC1C1CC1 | 266.385 | 73.5244 | 1.3873 | 3 | 1 |
CC1(C)CC[C@H](NS(=O)(=O)[C@H]2CCCC[C@@H]2F)CN1 | 2,118,942,911 | YXQKSHFADARHLN-SRVKXCTJSA-N | 292.42 | 1.717 | 0 | 10 | CDAE | null | CC1(C)CC[C@H](NS(=O)(=O)[C@H]2CCCC[C@@H]2F)CN1 | true | CC1CCCCC1C(C)(C)CC1CCC(C)(C)CC1 | O=S(=O)(NC1CCCNC1)C1CCCCC1 | 292.42 | 74.3112 | 1.7171 | 3 | 2 |
COC[C@@H](O)CN(C)C(=O)Nc1ccc(Cl)c(F)c1 | 303,105,459 | CORHTATYNZDTAV-VIFPVBQESA-N | 290.722 | 1.95 | 0 | 10 | CDAE | null | COC[C@@H](O)CN(C)C(=O)Nc1ccc(Cl)c(F)c1 | true | CCCC(C)CC(C)C(C)CC1CCC(C)C(C)C1 | c1ccccc1 | 290.722 | 70.9415 | 1.9501 | 3 | 2 |
CN(C[C@@H]1C[C@@H]1CF)[C@@]1(C(=O)O)COCC1(C)C | 2,323,906,509 | SNJANQUZVHHYFP-GBIKHYSHSA-N | 259.321 | 1.404 | 0 | 10 | CDAE | null | CN(C[C@@H]1C[C@@H]1CF)[C@@]1(C(=O)O)COCC1(C)C | true | CCC1CC1CC(C)C1(C(C)C)CCCC1(C)C | C1CC(NCC2CC2)CO1 | 259.321 | 65.1688 | 1.4036 | 3 | 1 |
CC(C)N[C@](C)(C[C@H](C)OC[C@H]1CCOC1)C(=O)O | 250,705,462 | BWIJYRPGAOATJT-SGMGOOAPSA-N | 273.373 | 1.659 | 0 | 10 | CDAE | null | CC(C)N[C@](C)(C[C@H](C)OC[C@H]1CCOC1)C(=O)O | true | CC(C)CC(C)(CC(C)CCC1CCCC1)C(C)C | C1CCOC1 | 273.373 | 73.2695 | 1.6594 | 4 | 2 |
O=C1N([C@@]2(C(=O)O)CCCOCC2)CCC12CCC2 | 2,345,802,564 | FJLUKDWYALAYSS-AWEZNQCLSA-N | 267.325 | 1.413 | 0 | 10 | CDAE | null | O=C1N([C@@]2(C(=O)O)CCCOCC2)CCC12CCC2 | true | CC1C(C2(C(C)C)CCCCCC2)CCC12CCC2 | O=C1N(C2CCCOCC2)CCC12CCC2 | 267.325 | 67.6508 | 1.4129 | 3 | 1 |
COCCC[C@H](OCC(=O)O)C12CC(CCN1)C2 | 2,318,955,485 | YZBQVNTWZYTGBF-AKJDGMEZSA-N | 257.33 | 1.025 | 0 | 10 | CDAE | null | COCCC[C@H](OCC(=O)O)C12CC(CCN1)C2 | true | CCCCCC(CCC(C)C)C12CCCC(C1)C2 | C1CC2CC(C2)N1 | 257.33 | 66.5605 | 1.0249 | 4 | 2 |
CO[C@@H]1CCN(C[C@H](C)Cn2ccnc2C)C[C@H]1OC | 2,199,569,285 | DLOIIQFSGYFSER-NWANDNLSSA-N | 281.4 | 1.563 | 0 | 10 | CDAE | null | CO[C@@H]1CCN(C[C@H](C)Cn2ccnc2C)C[C@H]1OC | true | CCC1CCC(CC(C)CC2CCCC2C)CC1CC | c1cn(CCCN2CCCCC2)cn1 | 281.4 | 78.779 | 1.56332 | 5 | 0 |
CC(C)c1nc(NCc2ncon2)sc1C(=O)O | 721,323,781 | XRWIKDHMZCSUTE-UHFFFAOYSA-N | 268.298 | 1.96 | 0 | 10 | CDAE | null | CC(C)c1nc(NCc2ncon2)sc1C(=O)O | true | CC(C)C1CC(CCC2CCCC2)CC1C(C)C | c1csc(NCc2ncon2)n1 | 268.298 | 64.787 | 1.9598 | 7 | 2 |
CC[C@@H]1N[C@@H](c2ccsc2)N(CCOCCOC)C1=O | 143,334,663 | HNKGKAHPAOIKJD-QWHCGFSZSA-N | 298.408 | 1.62 | 0 | 10 | CDAE | null | CC[C@@H]1N[C@@H](c2ccsc2)N(CCOCCOC)C1=O | true | CCCCCCCC1C(C)C(CC)CC1C1CCCC1 | O=C1CNC(c2ccsc2)N1 | 298.408 | 78.6827 | 1.6201 | 5 | 1 |
CN1C[C@@H](NC(=O)c2sccc2CN)CC12CCCC2 | 1,967,381,775 | DDSIMHRYBGNGBU-LBPRGKRZSA-N | 293.436 | 1.954 | 0 | 10 | CDAE | null | CN1C[C@@H](NC(=O)c2sccc2CN)CC12CCCC2 | true | CCC1CCCC1C(C)CC1CC(C)C2(CCCC2)C1 | O=C(NC1CNC2(CCCC2)C1)c1cccs1 | 293.436 | 81.9106 | 1.9535 | 4 | 2 |
COc1cc(C)cc(OC)c1[C@@H](O)[C@H]1C[C@@H](N)C1 | 2,259,018,035 | ZBZITJPAJGZJNX-RBZYPMLTSA-N | 251.326 | 1.783 | 0 | 10 | CDAE | null | COc1cc(C)cc(OC)c1[C@@H](O)[C@H]1C[C@@H](N)C1 | true | CCC1CC(C)CC(CC)C1C(C)C1CC(C)C1 | c1ccc(CC2CCC2)cc1 | 251.326 | 69.9422 | 1.78292 | 4 | 2 |
CC(C)[C@H](CN)N(Cc1ccccc1)[C@H](C)C(=O)O | 1,891,032,387 | CMORVGMCGFBBBS-OCCSQVGLSA-N | 264.369 | 1.945 | 0 | 10 | CDAE | null | CC(C)[C@H](CN)N(Cc1ccccc1)[C@H](C)C(=O)O | true | CCC(C(C)C)C(CC1CCCCC1)C(C)C(C)C | c1ccccc1 | 264.369 | 76.7632 | 1.945 | 3 | 2 |
CC[C@@](C)(NC1(C(=O)O)CC(CCSC)C1)C(N)=O | 2,348,208,488 | PRVOXBZDGIPKGC-BKDHPRRPSA-N | 288.413 | 1.217 | 0 | 10 | CDAE | null | CC[C@@](C)(NC1(C(=O)O)CC(CCSC)C1)C(N)=O | true | CCCCC1CC(CC(C)(CC)C(C)C)(C(C)C)C1 | C1CCC1 | 288.413 | 77.1159 | 1.2165 | 4 | 3 |
CN=c1nncc(NCC(C)(C)c2ccccc2)[nH]1 | 2,127,962,331 | XKIKHMQLOFGFPD-UHFFFAOYSA-N | 257.341 | 1.725 | 0 | 10 | CDAE | null | CN=c1nncc(NCC(C)(C)c2ccccc2)[nH]1 | true | CCC1CCCC(CCC(C)(C)C2CCCCC2)C1 | N=c1nncc(NCCc2ccccc2)[nH]1 | 257.341 | 75.8274 | 1.7249 | 4 | 2 |
C[C@]1(CO)CCCN(C(=O)Nc2cnsc2)C1 | 1,962,993,502 | OMZYILWPSCYJAZ-NSHDSACASA-N | 255.343 | 1.769 | 0 | 10 | CDAE | null | C[C@]1(CO)CCCN(C(=O)Nc2cnsc2)C1 | true | CCC1(C)CCCC(C(C)CC2CCCC2)C1 | O=C(Nc1cnsc1)N1CCCCC1 | 255.343 | 67.1325 | 1.7694 | 4 | 2 |
CCCOc1cccc(N(CCO)C2COC2)c1N | 1,915,523,589 | KGAGELRZRKYPJV-UHFFFAOYSA-N | 266.341 | 1.255 | 0 | 10 | CDAE | null | CCCOc1cccc(N(CCO)C2COC2)c1N | true | CCCCC1CCCC(C(CCC)C2CCC2)C1C | c1ccc(NC2COC2)cc1 | 266.341 | 75.6792 | 1.2551 | 5 | 2 |
O=C([C@@H]1[C@@H]2CCCN[C@@H]21)N(CCO)Cc1ccccc1 | 1,931,112,798 | PBDVKWWOLAQMFA-ZNMIVQPWSA-N | 274.364 | 1.006 | 0 | 10 | CDAE | null | O=C([C@@H]1[C@@H]2CCCN[C@@H]21)N(CCO)Cc1ccccc1 | true | CCCC(CC1CCCCC1)C(C)C1C2CCCCC21 | O=C(NCc1ccccc1)C1C2CCCNC21 | 274.364 | 76.9495 | 1.0055 | 3 | 2 |
C[C@@H]1C[C@](CN)(N2CCO[C@@H](C3CC3)C2)CS1 | 709,915,101 | YXTHWFCNBDAGLD-RAIGVLPGSA-N | 256.415 | 1.32 | 0 | 10 | CDAE | null | C[C@@H]1C[C@](CN)(N2CCO[C@@H](C3CC3)C2)CS1 | true | CCC1(C2CCCC(C3CC3)C2)CCC(C)C1 | C1CN(C2CCSC2)CC(C2CC2)O1 | 256.415 | 72.3594 | 1.3201 | 4 | 1 |
CCOC(=O)CCCNCc1ccc2cn[nH]c2c1 | 205,408,063 | XBSWMVMZGHMSPP-UHFFFAOYSA-N | 261.325 | 1.996 | 0 | 10 | CDAE | null | CCOC(=O)CCCNCc1ccc2cn[nH]c2c1 | true | CCCC(C)CCCCCC1CCC2CCCC2C1 | c1ccc2[nH]ncc2c1 | 261.325 | 73.6674 | 1.9958 | 4 | 2 |
CCOC(=O)c1coc(O[C@@H]2CCN[C@@H]2C2CC2)n1 | 2,130,639,390 | YVFXYNPTLXEXII-GHMZBOCLSA-N | 266.297 | 1.371 | 0 | 10 | CDAE | null | CCOC(=O)c1coc(O[C@@H]2CCN[C@@H]2C2CC2)n1 | true | CCCC(C)C1CCC(CC2CCCC2C2CC2)C1 | c1coc(OC2CCNC2C2CC2)n1 | 266.297 | 66.0072 | 1.3706 | 6 | 1 |
COC(=O)Cc1nc(C2C[C@@H](C)O[C@H](C)C2)no1 | 259,740,647 | PLQYVJIOOUIQQS-HTQZYQBOSA-N | 254.286 | 1.456 | 0 | 10 | CDAE | null | COC(=O)Cc1nc(C2C[C@@H](C)O[C@H](C)C2)no1 | true | CCC(C)CC1CCC(C2CC(C)CC(C)C2)C1 | c1nc(C2CCOCC2)no1 | 254.286 | 62.002 | 1.4561 | 6 | 0 |
CNCc1cnc(N2C[C@@H](F)C[C@@H](F)C2)nc1C | 2,062,328,559 | YLEWDCGENLVSQA-PHIMTYICSA-N | 256.3 | 1.391 | 0 | 10 | CDAE | null | CNCc1cnc(N2C[C@H](F)C[C@H](F)C2)nc1C | false | CCCC1CCC(C2CC(C)CC(C)C2)CC1C | c1cnc(N2CCCCC2)nc1 | 256.3 | 66.1547 | 1.39072 | 4 | 1 |
CNC(=O)c1cccnc1N1CC[C@H](Cc2ccncc2)C1 | 679,848,905 | JWZCWNYZSWXXGX-CQSZACIVSA-N | 296.374 | 1.905 | 0 | 10 | CDAE | null | CNC(=O)c1cccnc1N1CC[C@H](Cc2ccncc2)C1 | true | CCC(C)C1CCCCC1C1CCC(CC2CCCCC2)C1 | c1ccc(N2CCC(Cc3ccncc3)C2)nc1 | 296.374 | 85.8882 | 1.9052 | 4 | 1 |
CN(CCF)CCCNC(=O)Cc1ncccc1F | 1,490,242,061 | KHPMQMWNNHIMDP-UHFFFAOYSA-N | 271.311 | 1.171 | 0 | 10 | CDAE | null | CN(CCF)CCCNC(=O)Cc1ncccc1F | true | CCCC(C)CCCCC(C)CC1CCCCC1C | c1ccncc1 | 271.311 | 68.9977 | 1.1708 | 3 | 1 |
O=C1[C@H]2CCCN2CCCN1C[C@@H]1CCC2(CC2)CN1 | 2,171,234,449 | ZLYIHEBFJVSUEZ-UONOGXRCSA-N | 277.412 | 1.215 | 0 | 10 | CDAE | null | O=C1[C@H]2CCCN2CCCN1C[C@@H]1CCC2(CC2)CN1 | true | CC1C(CC2CCC3(CC2)CC3)CCCC2CCCC21 | O=C1C2CCCN2CCCN1CC1CCC2(CC2)CN1 | 277.412 | 78.4837 | 1.2153 | 3 | 1 |
CC/C(C)=C/C(=O)N[C@]1(C)CCN([C@H]2CCN(C)C2=O)C1 | 1,270,583,091 | MOPFDJAQXQXFSS-FUKMMLACSA-N | 293.411 | 1.154 | 0 | 10 | CDAE | null | CC/C(C)=C/C(=O)N[C@]1(C)CCN([C@H]2CCN(C)C2=O)C1 | true | CCC(C)CC(C)CC1(C)CCC(C2CCC(C)C2C)C1 | O=C1NCCC1N1CCCC1 | 293.411 | 82.8277 | 1.154 | 3 | 1 |
Cc1c(Cl)nc(O)n([C@@H]2C[C@H]3[C@H]4CC[C@@H](O4)[C@H]32)c1=O | 2,132,225,682 | AMFVSCBACDACJK-VAPHQMJDSA-N | 282.727 | 1.649 | 0 | 10 | CDAE | null | Cc1c(Cl)nc(O)n([C@@H]2C[C@@H]3[C@H]2[C@H]2CC[C@H]3O2)c1=O | false | CC1CC(C)C(C2CC3C4CCC(C4)C32)C(C)C1C | O=c1ccncn1C1CC2C3CCC(O3)C21 | 282.727 | 68.4378 | 1.64912 | 5 | 1 |
C[C@@H]1C[C@H](NC[C@]23CO[C@](CF)(C2)C3)CN1C1CC1 | 2,138,005,091 | WQGGSYMJAQZHQK-OSRDXIQISA-N | 268.376 | 1.72 | 0 | 10 | CDAE | null | C[C@@H]1C[C@H](NC[C@]23CO[C@](CF)(C2)C3)CN1C1CC1 | true | CCC12CCC(CCC3CC(C)C(C4CC4)C3)(C1)C2 | C1CN(C2CC2)CC1NCC12COC(C1)C2 | 268.376 | 71.9227 | 1.7199 | 3 | 1 |
CCC(C)(C)NC(=O)[C@H](C)N1CCOC(C)(C)[C@H]1CO | 2,282,803,934 | BIKIJNKXCWVVOD-NWDGAFQWSA-N | 286.416 | 1.151 | 0 | 10 | CDAE | null | CCC(C)(C)NC(=O)[C@H](C)N1CCOC(C)(C)[C@H]1CO | true | CCC1C(C(C)C(C)CC(C)(C)CC)CCCC1(C)C | C1COCCN1 | 286.416 | 79.5855 | 1.1514 | 4 | 2 |
NCc1ccc(COCC23CC(C(F)F)(CO2)C3)nc1 | 2,281,019,429 | JHTZHHUWJMTBAM-UHFFFAOYSA-N | 284.306 | 1.871 | 0 | 10 | CDAE | null | NCc1ccc(COCC23CC(C(F)F)(CO2)C3)nc1 | true | CCC1CCC(CCCC23CCC(C(C)C)(C2)C3)CC1 | c1ccc(COCC23CC(CO2)C3)nc1 | 284.306 | 68.1384 | 1.8712 | 4 | 1 |
O=C(O)[C@@]1(OC[C@@H]2O[C@H]3CC[C@H]2C3)CCCOC1 | 2,327,637,799 | UUIVTDNSEVVWLW-MRBYEJRBSA-N | 256.298 | 1.204 | 0 | 10 | CDAE | null | O=C(O)[C@@]1(OC[C@@H]2O[C@H]3CC[C@H]2C3)CCCOC1 | true | CC(C)C1(CCC2CC3CCC2C3)CCCCC1 | C1COCC(OCC2OC3CCC2C3)C1 | 256.298 | 62.3738 | 1.2043 | 4 | 1 |
O=S1(=O)C[C@H]2CCN(C[C@H]3C[C@@H]4CC[C@@H]4C3)[C@H]2C1 | 2,075,565,125 | XVSNMKMZUCWXTL-RGDJUOJXSA-N | 269.41 | 1.542 | 0 | 10 | CDAE | null | O=S1(=O)C[C@H]2CCN(C[C@@H]3C[C@H]4CC[C@H]4C3)[C@H]2C1 | false | CC1(C)CC2CCC(CC3CC4CCC4C3)C2C1 | O=S1(=O)CC2CCN(CC3CC4CCC4C3)C2C1 | 269.41 | 71.0598 | 1.5415 | 3 | 0 |
CN(CC1COCCOC1)C(=O)C[C@@H](N)CC(C)(C)C | 2,188,056,489 | WOGCATFKWGIQES-CYBMUJFWSA-N | 286.416 | 1.261 | 0 | 10 | CDAE | null | CN(CC1COCCOC1)C(=O)C[C@@H](N)CC(C)(C)C | true | CC(CC(C)C(C)CC1CCCCCC1)CC(C)(C)C | C1COCCOC1 | 286.416 | 79.4294 | 1.2614 | 4 | 1 |
CC(C)(C)n1nnc(CCOC(=O)[C@@H]2CCCCO2)n1 | 1,647,270,895 | GJENOTLZOOLDPE-JTQLQIEISA-N | 282.344 | 1.083 | 0 | 10 | CDAE | null | CC(C)(C)n1nnc(CCOC(=O)[C@@H]2CCCCO2)n1 | true | CC(CCCC1CCC(C(C)(C)C)C1)C1CCCCC1 | O=C(OCCc1nn[nH]n1)C1CCCCO1 | 282.344 | 71.067 | 1.0829 | 7 | 0 |
CCCN[C@H]([C@H](C)CCC)[C@@H](O)COCCOC | 2,030,726,252 | XYZUKXLAUJPGMF-HZSPNIEDSA-N | 261.406 | 1.815 | 0 | 10 | CDAE | null | CCCN[C@H]([C@H](C)CCC)[C@@H](O)COCCOC | true | CCCCCCC(C)C(CCCC)C(C)CCC | 261.406 | 74.8555 | 1.8147 | 4 | 2 | |
CC[C@H]1C[C@@H]1[C@@H](N)C[C@]12CCC[C@H]1CS(=O)(=O)C2 | 2,311,759,504 | RITOUXCEYNLXNN-PEDHHIEDSA-N | 271.426 | 1.965 | 0 | 10 | CDAE | null | CC[C@H]1C[C@@H]1[C@@H](N)C[C@]12CCC[C@H]1CS(=O)(=O)C2 | true | CCC1CC1C(C)CC12CCCC1CC(C)(C)C2 | O=S1(=O)CC2CCCC2(CCC2CC2)C1 | 271.426 | 72.9082 | 1.9648 | 3 | 1 |
CO[C@@H]1CCNC[C@@]1(CCCCCCCCO)C(=O)O | 2,233,227,368 | WWRRFVGPHPPIPA-UKRRQHHQSA-N | 287.4 | 1.789 | 0 | 10 | CDAE | null | CO[C@@H]1CCNC[C@@]1(CCCCCCCCO)C(=O)O | true | CCCCCCCCCC1(C(C)C)CCCCC1CC | C1CCNCC1 | 287.4 | 77.7573 | 1.7887 | 4 | 3 |
CC(C)(O)CNC(=O)N[C@@H](C[C@@H]1CCCO1)C(F)(F)F | 654,277,185 | SNEXXAXAUMUQIZ-IUCAKERBSA-N | 298.305 | 1.557 | 0 | 10 | CDAE | null | CC(C)(O)CNC(=O)N[C@@H](C[C@@H]1CCCO1)C(F)(F)F | true | CC(CCC(C)(C)C)CC(CC1CCCC1)C(C)(C)C | C1CCOC1 | 298.305 | 66.2662 | 1.5565 | 3 | 3 |
CN(Cc1cc(Cl)cn1C)C[C@@H]1C[C@@H](F)CN1 | 2,004,269,382 | OEOSICHPSGALSS-MNOVXSKESA-N | 259.756 | 1.81 | 0 | 10 | CDAE | null | CN(Cc1cc(Cl)cn1C)C[C@@H]1C[C@@H](F)CN1 | true | CC1CCC(CC(C)CC2CC(C)CC2C)C1 | c1c[nH]c(CNCC2CCCN2)c1 | 259.756 | 68.0607 | 1.8103 | 3 | 1 |
O=C(O)[C@@H]1[C@H]2C[C@H]1N(Cc1noc(-c3ccsc3)n1)C2 | 400,222,385 | XDZMIHSAXZRHLH-IQJOONFLSA-N | 291.332 | 1.703 | 0 | 10 | CDAE | null | O=C(O)[C@@H]1[C@H]2C[C@H]1N(Cc1noc(-c3ccsc3)n1)C2 | true | CC(C)C1C2CC(CC3CCC(C4CCCC4)C3)C1C2 | c1cc(-c2nc(CN3CC4CC3C4)no2)cs1 | 291.332 | 71.0418 | 1.703 | 6 | 1 |
CC(C)[C@@H]1COC[C@@H]1N(C)C[C@@H]1C[C@@]2(CCNC2)CO1 | 2,152,084,267 | VZUIFUCXKFVTRP-YHUYYLMFSA-N | 282.428 | 1.358 | 0 | 10 | CDAE | null | CC(C)[C@@H]1COC[C@@H]1N(C)C[C@@H]1C[C@@]2(CCNC2)CO1 | true | CC(C)C1CCCC1C(C)CC1CCC2(CCCC2)C1 | C1CC2(CN1)COC(CNC1CCOC1)C2 | 282.428 | 79.8417 | 1.3578 | 4 | 1 |
O=C(O)CCOC1([C@H]2C[C@@H]3C[C@@H]3C2)COCCOC1 | 2,275,404,779 | ZBEONVKZVPPGDV-ZSBIGDGJSA-N | 270.325 | 1.309 | 0 | 10 | CDAE | null | O=C(O)CCOC1([C@@H]2C[C@H]3C[C@H]3C2)COCCOC1 | false | CC(C)CCCC1(C2CC3CC3C2)CCCCCC1 | C1COCC(C2CC3CC3C2)CO1 | 270.325 | 66.8948 | 1.3094 | 4 | 1 |
CC(C)[C@H]1CCCN1C(=O)[C@H]1CC[C@@H](C(N)=O)C1 | 1,293,959,169 | JRFOGNHACDOSQT-GRYCIOLGSA-N | 252.358 | 1.535 | 0 | 10 | CDAE | null | CC(C)[C@H]1CCCN1C(=O)[C@H]1CC[C@@H](C(N)=O)C1 | true | CC(C)C1CCC(C(C)C2CCCC2C(C)C)C1 | O=C(C1CCCC1)N1CCCC1 | 252.358 | 69.5984 | 1.535 | 2 | 1 |
C[C@H]1CC[C@H](CCN(C)c2ncc(N)cc2C(=O)O)O1 | 2,161,165,872 | XDBSNRBZCOJLKQ-GXSJLCMTSA-N | 279.34 | 1.756 | 0 | 10 | CDAE | null | C[C@H]1CC[C@H](CCN(C)c2ncc(N)cc2C(=O)O)O1 | true | CC1CCC(CCC(C)C2CCC(C)CC2C(C)C)C1 | c1ccc(NCCC2CCCO2)nc1 | 279.34 | 77.0647 | 1.7558 | 5 | 2 |
Cc1ccccc1[C@]1(O)CCS(=O)(=O)[C@@H](C)C1 | 1,946,354,424 | HSAZJYQFPKOUIU-AAEUAGOBSA-N | 254.351 | 1.78 | 0 | 10 | CDAE | null | Cc1ccccc1[C@]1(O)CCS(=O)(=O)[C@@H](C)C1 | true | CC1CCCCC1C1(C)CCC(C)(C)C(C)C1 | O=S1(=O)CCC(c2ccccc2)CC1 | 254.351 | 67.5586 | 1.77972 | 3 | 1 |
Cc1nc([C@H](N)c2ccnn2C)ccc1Br | 1,924,908,785 | ZLOFXXICEUTYBE-NSHDSACASA-N | 281.157 | 1.934 | 0 | 10 | CDAE | null | Cc1nc([C@H](N)c2ccnn2C)ccc1Br | true | CC1CCC(C(C)C2CCCC2C)CC1C | c1ccc(Cc2ccn[nH]2)nc1 | 281.157 | 65.9124 | 1.93412 | 4 | 1 |
CCc1ccc(S(=O)(=O)N[C@@H]2CO[C@H](CC)C2)cc1N | 688,475,734 | MZTJSRHWZVDXGR-NWDGAFQWSA-N | 298.408 | 1.677 | 0 | 10 | CDAE | null | CCc1ccc(S(=O)(=O)N[C@@H]2CO[C@H](CC)C2)cc1N | true | CCC1CCC(CC(C)(C)C2CCC(CC)C(C)C2)C1 | O=S(=O)(NC1CCOC1)c1ccccc1 | 298.408 | 78.9899 | 1.677 | 4 | 2 |
CC[C@H](O)CNC(=O)[C@H]1[C@@H]2C[C@H]1CN2C(=O)OC(C)(C)C | 2,296,637,812 | FNWREXFNUYDJIC-FIQHERPVSA-N | 298.383 | 1.129 | 0 | 10 | CDAE | null | CC[C@H](O)CNC(=O)[C@@H]1[C@H]2C[C@@H]1N(C(=O)OC(C)(C)C)C2 | false | CCC(C)CCC(C)C1C2CC(C(C)CC(C)(C)C)C1C2 | C1NC2CC1C2 | 298.383 | 77.6325 | 1.1289 | 4 | 2 |
Cc1noc(CNC(=O)[C@@H](CN)CC(C)(C)C)n1 | 231,149,128 | ISADCCFCBKXSQK-SECBINFHSA-N | 254.334 | 1.005 | 0 | 10 | CDAE | null | Cc1noc(CNC(=O)[C@@H](CN)CC(C)(C)C)n1 | true | CCC(CC(C)(C)C)C(C)CCC1CCC(C)C1 | c1ncon1 | 254.334 | 67.4981 | 1.00532 | 5 | 2 |
COC[C@@H](C)NC(=O)COc1ccc(C)cc1C(C)=O | 42,251,870 | WVMMXKLKSSSZCS-LLVKDONJSA-N | 279.336 | 1.728 | 0 | 10 | CDAE | null | COC[C@@H](C)NC(=O)COc1ccc(C)cc1C(C)=O | true | CCCC(C)CC(C)CCC1CCC(C)CC1C(C)C | c1ccccc1 | 279.336 | 76.1592 | 1.72752 | 4 | 1 |
Cc1cc(NC[C@H](C)c2nn[nH]n2)ccc1[N+](=O)[O-] | 392,452,232 | FDEZFDBFASJTRO-QMMMGPOBSA-N | 262.273 | 1.632 | 0 | 10 | CDAE | null | Cc1cc(NC[C@H](C)c2nn[nH]n2)ccc1[N+](=O)[O-] | true | CC(C)C1CCC(CCC(C)C2CCCC2)CC1C | c1ccc(NCCc2nn[nH]n2)cc1 | 262.273 | 68.9158 | 1.63192 | 6 | 2 |
COC[C@@H](N[C@@H](C)c1ccnn1C)C1CCOCC1 | 658,098,579 | ZVVREXPQTRSUHI-WCQYABFASA-N | 267.373 | 1.512 | 0 | 10 | CDAE | null | COC[C@@H](N[C@@H](C)c1ccnn1C)C1CCOCC1 | true | CCCC(CC(C)C1CCCC1C)C1CCCCC1 | c1cc(CNCC2CCOCC2)[nH]n1 | 267.373 | 73.9657 | 1.5123 | 5 | 1 |
Cc1ccccc1NC(=O)C[S@@](=O)C(C)(C)C(=O)O | 125,181,471 | MYAFIEVJEKXWON-IBGZPJMESA-N | 283.349 | 1.545 | 0 | 10 | CDAE | null | Cc1ccccc1NC(=O)C[S@@](=O)C(C)(C)C(=O)O | true | CC(CC1CCCCC1C)CC(C)C(C)(C)C(C)C | c1ccccc1 | 283.349 | 74.5329 | 1.54542 | 3 | 2 |
CN[C@H](CC1CC(S(C)(=O)=O)C1)c1ccccc1N | 2,269,834,645 | JTTVRLDJHUGMEE-QIMFLAQGSA-N | 282.409 | 1.743 | 0 | 10 | CDAE | null | CN[C@H](CC1CC(S(C)(=O)=O)C1)c1ccccc1N | true | CCC(CC1CC(C(C)(C)C)C1)C1CCCCC1C | c1ccc(CCC2CCC2)cc1 | 282.409 | 78.6279 | 1.7426 | 4 | 2 |
OC/C(=C\CN1Cc2cncnc2C1)C(F)(F)F | 2,314,010,253 | DYOGRAQSSQUMPH-XLUWADSXSA-N | 259.231 | 1.273 | 0 | 10 | CDAE | null | OC/C(=C\CN1Cc2cncnc2C1)C(F)(F)F | true | CCC(CCC1CC2CCCCC2C1)C(C)(C)C | c1ncc2c(n1)CNC2 | 259.231 | 57.3698 | 1.2732 | 4 | 1 |
CC[C@@H](C)C[C@@](N)(Cn1ccnc1C(C)C)C(N)=O | 2,142,829,814 | IGSVUUWGWNRQFH-BXUZGUMPSA-N | 266.389 | 1.626 | 0 | 10 | CDAE | null | CC[C@@H](C)C[C@@](N)(Cn1ccnc1C(C)C)C(N)=O | true | CCC(C)CC(C)(CC1CCCC1C(C)C)C(C)C | c1c[nH]cn1 | 266.389 | 76.5008 | 1.6255 | 4 | 2 |
COC(=O)[C@@H]1CC[C@]1(C)C(=O)N1CCC[C@H]([C@@H](C)N)C1 | 2,233,127,239 | OXCXXQTYPFTBPN-YXMPFFBPSA-N | 282.384 | 1.162 | 0 | 10 | CDAE | null | COC(=O)[C@@H]1CC[C@]1(C)C(=O)N1CCC[C@H]([C@@H](C)N)C1 | true | CCC(C)C1CCC1(C)C(C)C1CCCC(C(C)C)C1 | O=C(C1CCC1)N1CCCCC1 | 282.384 | 75.8004 | 1.1615 | 4 | 1 |
O=S(=O)(N=S1(=O)CCCC1)N1C[C@H]2CCCC[C@H]21 | 1,364,904,063 | HWPVBRUUJXQYKE-GHMZBOCLSA-N | 292.426 | 1.367 | 0 | 10 | CDAE | null | O=S(=O)(N=S1(=O)CCCC1)N1C[C@H]2CCCC[C@H]21 | true | CC1(CC(C)(C)C2CC3CCCCC32)CCCC1 | O=S(=O)(N=S1(=O)CCCC1)N1CC2CCCCC21 | 292.426 | 70.9102 | 1.3674 | 3 | 0 |
O[C@@H]1CCC12CC(CNC1C[C@H]3COC[C@@H]3C1)C2 | 2,074,774,839 | DGCPOENECWUFLM-GEZLUDTHSA-N | 251.37 | 1.552 | 0 | 10 | CDAE | null | O[C@@H]1CCC12CC(CNC1C[C@H]3COC[C@@H]3C1)C2 | true | CC1CCC12CC(CCC1CC3CCCC3C1)C2 | C1CC2(C1)CC(CNC1CC3COCC3C1)C2 | 251.37 | 69.2215 | 1.5521 | 3 | 2 |
CNCc1ccc(C(=O)N2C[C@H](C)[C@](C)(C(=O)O)C2)o1 | 724,867,231 | SWPIFEBXCBBNMX-LKFCYVNXSA-N | 280.324 | 1.182 | 0 | 10 | CDAE | null | CNCc1ccc(C(=O)N2C[C@H](C)[C@](C)(C(=O)O)C2)o1 | true | CCCC1CCC(C(C)C2CC(C)C(C)(C(C)C)C2)C1 | O=C(c1ccco1)N1CCCC1 | 280.324 | 72.282 | 1.1818 | 4 | 2 |
CO[C@@H]1CN[C@](C)(CN2C[C@@H](C)O[C@@](C)(C(F)F)C2)C1 | 701,561,390 | MGHFKCOZSGSMJX-UVLXDEKHSA-N | 292.37 | 1.498 | 0 | 10 | CDAE | null | CO[C@@H]1CN[C@](C)(CN2C[C@@H](C)O[C@@](C)(C(F)F)C2)C1 | true | CCC1CCC(C)(CC2CC(C)CC(C)(C(C)C)C2)C1 | C1CNC(CN2CCOCC2)C1 | 292.37 | 73.2177 | 1.4979 | 4 | 1 |
CCCOc1cnc(O[C@@]2(C)CCCNC2)nc1 | 2,046,951,829 | UVOOGCQUNXBBDJ-ZDUSSCGKSA-N | 251.33 | 1.786 | 0 | 10 | CDAE | null | CCCOc1cnc(O[C@@]2(C)CCCNC2)nc1 | true | CCCCC1CCC(CC2(C)CCCCC2)CC1 | c1cnc(OC2CCCNC2)nc1 | 251.33 | 68.9547 | 1.7863 | 5 | 1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.