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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CCCn1ccnc1C[C@@H](O)C[C@@H](NC)C(F)(F)F | 2,093,232,819 | GWJCPSGRWKAXQA-VHSXEESVSA-N | 279.306 | 1.737 | 0 | 10 | CDAE | null | CCCn1ccnc1C[C@@H](O)C[C@@H](NC)C(F)(F)F | true | CCCC1CCCC1CC(C)CC(CC)C(C)(C)C | c1c[nH]cn1 | 279.306 | 65.7485 | 1.7369 | 4 | 2 |
CCN([C@H](C)CN(C)C)[C@@H]1[C@@H]2C[C@@H]3[C@@H]1NC[C@@H]3C2 | 385,817,478 | OHIYDZABNWLLBB-HCDMYHGNSA-N | 251.418 | 1.255 | 0 | 10 | CDAE | null | CCN([C@@H]1[C@H]2C[C@H]3CN[C@H]1[C@H]3C2)[C@H](C)CN(C)C | false | CCC(C(C)CC(C)C)C1C2CC3CCC1C3C2 | C1NC2CC3CC1C2C3 | 251.418 | 75.6787 | 1.2548 | 3 | 1 |
NC[C@@H]1CC[C@H](S(=O)(=O)N[C@H]2CCC[C@@H]3CC[C@H]23)C1 | 2,330,248,593 | XUJDUMQFIBTLSK-DGTMBMJNSA-N | 286.441 | 1.612 | 0 | 10 | CDAE | null | NC[C@@H]1CC[C@H](S(=O)(=O)N[C@H]2CCC[C@@H]3CC[C@@H]32)C1 | false | CCC1CCC(C(C)(C)CC2CCCC3CCC32)C1 | O=S(=O)(NC1CCCC2CCC21)C1CCCC1 | 286.441 | 76.0919 | 1.6119 | 3 | 2 |
C[C@]12C[C@@H]1C(=O)N([C@@H](CO)c1cccs1)C2=O | 2,006,866,599 | LZYOUMKWOKMASS-LWINAJNOSA-N | 251.307 | 1.177 | 0 | 10 | CDAE | null | C[C@]12C[C@@H]1C(=O)N([C@@H](CO)c1cccs1)C2=O | true | CCC(C1CCCC1)C1C(C)C2CC2(C)C1C | O=C1C2CC2C(=O)N1Cc1cccs1 | 251.307 | 62.2128 | 1.1765 | 4 | 1 |
CCC1(C(=O)O)CC(NC(=O)NC2[C@@H]3CCC[C@@H]23)C1 | 2,225,222,875 | GFJJFOJMOUJTQH-OVAVYLEHSA-N | 266.341 | 1.728 | 0 | 10 | CDAE | null | CCC1(C(=O)O)CC(NC(=O)NC2[C@@H]3CCC[C@@H]23)C1 | true | CCC1(C(C)C)CC(CC(C)CC2C3CCCC32)C1 | O=C(NC1CCC1)NC1C2CCCC21 | 266.341 | 69.6682 | 1.7275 | 2 | 3 |
CCc1cc(CO)cc(N2CC[C@@H](CO)[C@@H]2CC)n1 | 385,898,037 | OFYVOLNXAZJJNS-JSGCOSHPSA-N | 264.369 | 1.734 | 0 | 10 | CDAE | null | CCc1cc(CO)cc(N2CC[C@@H](CO)[C@@H]2CC)n1 | true | CCC1CC(CC)CC(C2CCC(CC)C2CC)C1 | c1ccc(N2CCCC2)nc1 | 264.369 | 76.1556 | 1.7335 | 4 | 2 |
CSCCCN(C)[C@]1(C(=O)O)C[C@@H](C)O[C@H]1C | 2,305,553,451 | FHHOPBDQOSPKBW-JFGNBEQYSA-N | 261.387 | 1.692 | 0 | 10 | CDAE | null | CSCCCN(C)[C@]1(C(=O)O)C[C@@H](C)O[C@H]1C | true | CCCCCC(C)C1(C(C)C)CC(C)CC1C | C1CCOC1 | 261.387 | 70.6218 | 1.692 | 4 | 1 |
CC1(C)COCC[C@@H]1NC(=O)CCCCCCN | 1,962,970,128 | BZMSNDWVMMMDLK-LBPRGKRZSA-N | 256.39 | 1.827 | 0 | 10 | CDAE | null | CC1(C)COCC[C@@H]1NC(=O)CCCCCCN | true | CCCCCCCC(C)CC1CCCCC1(C)C | C1CCOCC1 | 256.39 | 73.2871 | 1.8269 | 3 | 2 |
COCCOC[C@@H](O)Cc1coc2ccccc12 | 2,038,174,682 | QPADDEHZYHCBKC-LBPRGKRZSA-N | 250.294 | 1.999 | 0 | 10 | CDAE | null | COCCOC[C@@H](O)Cc1coc2ccccc12 | true | CCCCCCC(C)CC1CCC2CCCCC21 | c1ccc2occc2c1 | 250.294 | 68.6198 | 1.9992 | 4 | 1 |
N[C@@H]1CC[C@H](NC(=O)CNC(=O)c2ccc(Cl)cc2)C1 | 700,285,559 | VMZYNFUHQLZXFF-NEPJUHHUSA-N | 295.77 | 1.066 | 0 | 10 | CDAE | null | N[C@@H]1CC[C@H](NC(=O)CNC(=O)c2ccc(Cl)cc2)C1 | true | CC1CCC(C(C)CCC(C)CC2CCC(C)C2)CC1 | O=C(CNC(=O)c1ccccc1)NC1CCCC1 | 295.77 | 77.5423 | 1.0658 | 3 | 3 |
O=C(O)c1cncc(CNCC2SCCS2)c1 | 1,940,509,785 | SNVVPHHLBSALPE-UHFFFAOYSA-N | 270.379 | 1.676 | 0 | 10 | CDAE | null | O=C(O)c1cncc(CNCC2SCCS2)c1 | true | CC(C)C1CCCC(CCCC2CCCC2)C1 | c1cncc(CNCC2SCCS2)c1 | 270.379 | 71.607 | 1.6755 | 5 | 2 |
CC[C@H](C)[C@@H]1N[C@@H](CC)N(C[C@@H]2CCN2C2CC2)C1=O | 691,781,112 | LVLBPANRYIAKQJ-MHEUCROKSA-N | 279.428 | 1.806 | 0 | 10 | CDAE | null | CC[C@@H]1N[C@@H]([C@@H](C)CC)C(=O)N1C[C@@H]1CCN1C1CC1 | false | CCC(C)C1CC(CC)C(CC2CCC2C2CC2)C1C | O=C1CNCN1CC1CCN1C1CC1 | 279.428 | 80.3037 | 1.8057 | 3 | 1 |
C[C@]1(c2nc3ccc(S(C)(=O)=O)cc3[nH]2)CCC[C@H]1N | 165,049,699 | JRPSNOZWTLCEAR-OCCSQVGLSA-N | 293.392 | 1.735 | 0 | 10 | CDAE | null | C[C@]1(c2nc3ccc(S(C)(=O)=O)cc3[nH]2)CCC[C@H]1N | true | CC1CCCC1(C)C1CC2CCC(C(C)(C)C)CC2C1 | c1ccc2[nH]c(C3CCCC3)nc2c1 | 293.392 | 78.3819 | 1.7353 | 4 | 2 |
C[C@@H](CNC(=O)c1ccnc(NN)c1F)C(F)(F)F | 697,729,920 | JJSDDYSHLZKITR-YFKPBYRVSA-N | 280.225 | 1.435 | 0 | 10 | CDAE | null | C[C@@H](CNC(=O)c1ccnc(NN)c1F)C(F)(F)F | true | CCC1CCCC(C(C)CCC(C)C(C)(C)C)C1C | c1ccncc1 | 280.225 | 59.5573 | 1.4345 | 4 | 3 |
Nc1ccc(/C=C\C(=O)N2CCC[S@@](=O)CC2)cc1 | 322,163,412 | MECNIVQXJZYEQU-BQHGXPCASA-N | 278.377 | 1.263 | 0 | 10 | CDAE | null | Nc1ccc(/C=C\C(=O)N2CCC[S@@](=O)CC2)cc1 | true | CC1CCC(CCC(C)C2CCCC(C)CC2)CC1 | O=C(C=Cc1ccccc1)N1CCCS(=O)CC1 | 278.377 | 78.9618 | 1.263 | 3 | 1 |
C[C@@H]1CN[C@@H](CNC2CC3(C2)CC(C)(C)C3)CO1 | 2,047,211,051 | FHFAXDIGLQYNQI-YPMHNXCESA-N | 252.402 | 1.922 | 0 | 10 | CDAE | null | C[C@@H]1CN[C@@H](CNC2CC3(C2)CC(C)(C)C3)CO1 | true | CC1CCC(CCC2CC3(C2)CC(C)(C)C3)CC1 | C1CC2(C1)CC(NCC1COCCN1)C2 | 252.402 | 73.6774 | 1.9217 | 3 | 2 |
CCN[C@@H](C[C@@]12CCC[C@@H]1C2)[C@H](O)COCCOC | 2,332,042,052 | WLMFIOYXKYOUOE-BARDWOONSA-N | 271.401 | 1.569 | 0 | 10 | CDAE | null | CCN[C@@H](C[C@@]12CCC[C@@H]1C2)[C@H](O)COCCOC | true | CCCCCCC(C)C(CCC)CC12CCCC1C2 | C1CC2CC2C1 | 271.401 | 75.1745 | 1.5687 | 4 | 2 |
CN1CCN[C@@H](c2ccncc2C(F)(F)F)C1=O | 1,952,453,726 | DRCGBKYKHVKQFG-VIFPVBQESA-N | 259.231 | 1.203 | 0 | 10 | CDAE | null | CN1CCN[C@@H](c2ccncc2C(F)(F)F)C1=O | true | CC1CCCC(C2CCCCC2C(C)(C)C)C1C | O=C1NCCNC1c1ccncc1 | 259.231 | 57.6197 | 1.2031 | 3 | 1 |
CCCN[C@H](c1nnc(C)n1C)[C@H](OCC)C1CC1 | 400,515,592 | VNIUIJUQOSEQOZ-QWHCGFSZSA-N | 266.389 | 1.979 | 0 | 10 | CDAE | null | CCCN[C@H](c1nnc(C)n1C)[C@H](OCC)C1CC1 | true | CCCCC(C(CCC)C1CC1)C1CCC(C)C1C | c1nnc(CCC2CC2)[nH]1 | 266.389 | 74.9127 | 1.97932 | 5 | 1 |
NCC1C[C@@H]2CC[C@H](C1)N2CCN1C[C@@H]2CC[C@H](C1)O2 | 2,235,242,686 | ZUNQBMPWVCOGDO-LHIUVBILSA-N | 279.428 | 1.051 | 0 | 10 | CDAE | null | NCC1C[C@H]2CC[C@@H](C1)N2CCN1C[C@H]2CC[C@@H](C1)O2 | false | CCC1CC2CCC(C1)C2CCC1CC2CCC(C2)C1 | C1CC2CCC(C1)N2CCN1CC2CCC(C1)O2 | 279.428 | 79.6294 | 1.0513 | 4 | 1 |
CSCC[C@@H](O)C(=O)NC[C@@H]1C[C@H]2[C@@H](C1)C2(C)C | 2,061,449,980 | KMUFWYKLTQGETR-WRWGMCAJSA-N | 271.426 | 1.899 | 0 | 10 | CDAE | null | CSCC[C@@H](O)C(=O)NC[C@H]1C[C@@H]2[C@H](C1)C2(C)C | false | CCCCC(C)C(C)CCC1CC2C(C1)C2(C)C | C1CC2CC2C1 | 271.426 | 75.5005 | 1.8988 | 3 | 2 |
CCCN[C@H](c1cn(C)c(CC)n1)[C@@H]1CCS1(=O)=O | 1,913,464,078 | HCWARARGTLQAFQ-WCQYABFASA-N | 285.413 | 1.21 | 0 | 10 | CDAE | null | CCCN[C@H](c1cn(C)c(CC)n1)[C@@H]1CCS1(=O)=O | true | CCCCC(C1CC(C)C(CC)C1)C1CCC1(C)C | O=S1(=O)CCC1Cc1c[nH]cn1 | 285.413 | 75.8125 | 1.2103 | 5 | 1 |
NC(=O)c1ccc(/C=C\C(=O)Nc2c(F)ccnc2F)o1 | 1,460,584,324 | OHEFNUCLRZDOSI-RQOWECAXSA-N | 293.229 | 1.704 | 0 | 10 | CDAE | null | NC(=O)c1ccc(/C=C\C(=O)Nc2c(F)ccnc2F)o1 | true | CC(CC1C(C)CCCC1C)CCC1CCC(C(C)C)C1 | O=C(C=Cc1ccco1)Nc1cccnc1 | 293.229 | 69.0426 | 1.7036 | 4 | 2 |
CCCn1ccnc1CN1C[C@@H]2CC[C@@H](N)C[C@H]2C1 | 1,969,048,991 | IKTACGJRLOBQTQ-MELADBBJSA-N | 262.401 | 1.852 | 0 | 10 | CDAE | null | CCCn1ccnc1CN1C[C@@H]2CC[C@@H](N)C[C@H]2C1 | true | CCCC1CCCC1CC1CC2CCC(C)CC2C1 | c1c[nH]c(CN2CC3CCCCC3C2)n1 | 262.401 | 76.6014 | 1.8523 | 4 | 1 |
CO[C@H]1CNC[C@@](CO)(CCc2ccns2)C1 | 1,950,029,745 | IBYLROUVZJVXBB-ZYHUDNBSSA-N | 256.371 | 1.063 | 0 | 10 | CDAE | null | CO[C@H]1CNC[C@@](CO)(CCc2ccns2)C1 | true | CCC1CCCC(CC)(CCC2CCCC2)C1 | c1cc(CCC2CCCNC2)sn1 | 256.371 | 68.2375 | 1.0627 | 5 | 2 |
NS(=O)(=O)c1ccc(Cl)c(C=O)c1Br | 2,054,808,516 | PKXIBITWBFHQTK-UHFFFAOYSA-N | 298.545 | 1.562 | 0 | 10 | CDAE | null | NS(=O)(=O)c1ccc(Cl)c(C=O)c1Br | true | CCC1C(C)CCC(C(C)(C)C)C1C | c1ccccc1 | 298.545 | 55.9127 | 1.5624 | 3 | 1 |
CC1(C)OC[C@H](CN=c2cc(Cl)nc(Cl)[nH]2)O1 | 380,142,861 | GSDBZVRACVORGC-LURJTMIESA-N | 278.139 | 1.769 | 0 | 10 | CDAE | null | CC1(C)OC[C@H](CN=c2cc(Cl)nc(Cl)[nH]2)O1 | true | CC1CC(C)CC(CCC2CCC(C)(C)C2)C1 | c1cc(=NCC2COCO2)[nH]cn1 | 278.139 | 63.9417 | 1.7687 | 4 | 1 |
CC(C)[C@@H](F)C(=O)NC/C=C/CNC(=O)C1CC1 | 1,738,424,137 | FEDQZDIMZPCKAD-PGLGOXFNSA-N | 256.321 | 1.179 | 0 | 10 | CDAE | null | CC(C)[C@@H](F)C(=O)NC/C=C/CNC(=O)C1CC1 | true | CC(C)C(C)C(C)CCCCCCC(C)C1CC1 | C1CC1 | 256.321 | 67.6174 | 1.1791 | 2 | 2 |
Cc1cc(C)c2c(c1)C(=O)C(=O)N2CC1(CO)CCC1 | 2,156,400,030 | ZFEOSFLRSZCVPZ-UHFFFAOYSA-N | 273.332 | 1.995 | 0 | 10 | CDAE | null | Cc1cc(C)c2c(c1)C(=O)C(=O)N2CC1(CO)CCC1 | true | CCC1(CC2C(C)C(C)C3CC(C)CC(C)C32)CCC1 | O=C1C(=O)N(CC2CCC2)c2ccccc21 | 273.332 | 75.9693 | 1.99534 | 3 | 1 |
CN(C/C(Cl)=C(/Cl)CO)C[C@H]1[C@H]2OCC[C@H]12 | 1,995,578,350 | FLBADGLVOIIUPA-ZRZCGFIRSA-N | 266.168 | 1.635 | 0 | 10 | CDAE | null | CN(C/C(Cl)=C(/Cl)CO)C[C@@H]1[C@H]2CCO[C@@H]21 | false | CCC(C)C(C)CC(C)CC1C2CCCC21 | C1CC2CC2O1 | 266.168 | 64.6518 | 1.6346 | 3 | 1 |
C[C@@]12CN(C(=O)c3cccc(NN)n3)CC[C@H]1C2(F)F | 2,188,021,405 | PYAWLNALQYGDCQ-BXKDBHETSA-N | 282.294 | 1.485 | 0 | 10 | CDAE | null | C[C@@]12CN(C(=O)c3cccc(NN)n3)CC[C@H]1C2(F)F | true | CCC1CCCC(C(C)C2CCC3C(C)(C)C3(C)C2)C1 | O=C(c1ccccn1)N1CCC2CC2C1 | 282.294 | 69.1116 | 1.4845 | 4 | 2 |
C[C@H](CNC[C@@H](O)c1ccccc1F)c1cnn(C)c1 | 2,147,080,660 | RBCSXRHMNCFLNV-IAQYHMDHSA-N | 277.343 | 1.986 | 0 | 10 | CDAE | null | C[C@H](CNC[C@@H](O)c1ccccc1F)c1cnn(C)c1 | true | CC1CCC(C(C)CCCC(C)C2CCCCC2C)C1 | c1ccc(CCNCCc2cn[nH]c2)cc1 | 277.343 | 75.8525 | 1.9859 | 4 | 2 |
CO[C@@H]1CCNC[C@@H]1C(=O)N[C@H]1C=C(C)CCC1 | 1,875,923,267 | TZMGQACPIDDCBY-FRRDWIJNSA-N | 252.358 | 1.226 | 0 | 10 | CDAE | null | CO[C@@H]1CCNC[C@@H]1C(=O)N[C@H]1C=C(C)CCC1 | true | CCC1CCCCC1C(C)CC1CCCC(C)C1 | O=C(NC1C=CCCC1)C1CCCNC1 | 252.358 | 71.3124 | 1.2259 | 3 | 2 |
C[C@H]1C[C@H]1CCCCNCc1noc(C(N)=O)n1 | 2,257,956,988 | OOJPVJBSPPECDG-DTWKUNHWSA-N | 252.318 | 1.084 | 0 | 10 | CDAE | null | C[C@H]1C[C@H]1CCCCNCc1noc(C(N)=O)n1 | true | CC(C)C1CCC(CCCCCCC2CC2C)C1 | c1nc(CNCCCCC2CC2)no1 | 252.318 | 65.6446 | 1.0844 | 5 | 2 |
C[C@H](O)c1ccc(CNC(=O)c2cncc(C=O)c2)cc1 | 1,587,328,261 | GFSSBXQJLBGJEU-NSHDSACASA-N | 284.315 | 1.877 | 0 | 10 | CDAE | null | C[C@H](O)c1ccc(CNC(=O)c2cncc(C=O)c2)cc1 | true | CCC1CCCC(C(C)CCC2CCC(C(C)C)CC2)C1 | O=C(NCc1ccccc1)c1cccnc1 | 284.315 | 77.8705 | 1.8774 | 4 | 2 |
CC(C)C(=O)N[C@@H](C)CCCNC(=O)Cc1ccc[nH]1 | 1,286,577,046 | LFYKBLLHGUQDTC-LBPRGKRZSA-N | 279.384 | 1.614 | 0 | 10 | CDAE | null | CC(C)C(=O)N[C@@H](C)CCCNC(=O)Cc1ccc[nH]1 | true | CC(CCCCC(C)CC(C)C(C)C)CC1CCCC1 | c1cc[nH]c1 | 279.384 | 79.1831 | 1.6143 | 2 | 3 |
CC(C)(C)C[C@H](O)CN[C@H]1CC[C@]12CCCNC2 | 2,066,140,931 | ZVMYGEIIPOQFAM-YDHLFZDLSA-N | 254.418 | 1.905 | 0 | 10 | CDAE | null | CC(C)(C)C[C@H](O)CN[C@H]1CC[C@]12CCCNC2 | true | CC(CCC1CCC12CCCCC2)CC(C)(C)C | C1CNCC2(C1)CCC2 | 254.418 | 75.6402 | 1.9053 | 3 | 3 |
CN1C(=O)N([C@@H]2CCCOCC2)C(=O)[C@H]1c1cccnc1 | 924,695,481 | LAPQHXKNHPZUFS-CHWSQXEVSA-N | 289.335 | 1.586 | 0 | 10 | CDAE | null | CN1C(=O)N([C@@H]2CCCOCC2)C(=O)[C@H]1c1cccnc1 | true | CC1C(C)C(C2CCCCC2)C(C)C1C1CCCCCC1 | O=C1NC(c2cccnc2)C(=O)N1C1CCCOCC1 | 289.335 | 75.441 | 1.5858 | 4 | 0 |
Cc1cc(C(N)=S)cnc1N(C)[C@H](C)C(C)(C)O | 690,401,706 | HGMARODTMCAUGV-SECBINFHSA-N | 267.398 | 1.62 | 0 | 10 | CDAE | null | Cc1cc(C(N)=S)cnc1N(C)[C@H](C)C(C)(C)O | true | CC(C)C1CCC(C(C)C(C)C(C)(C)C)C(C)C1 | c1ccncc1 | 267.398 | 79.0242 | 1.61982 | 4 | 2 |
CCC[C@H](CCN)CNS(=O)(=O)c1ccccc1F | 227,466,785 | IDNDZQACBQNNGG-LLVKDONJSA-N | 288.388 | 1.869 | 0 | 10 | CDAE | null | CCC[C@H](CCN)CNS(=O)(=O)c1ccccc1F | true | CCCC(CCC)CCC(C)(C)C1CCCCC1C | c1ccccc1 | 288.388 | 73.6579 | 1.8691 | 3 | 2 |
CN(CC12CC(CCO1)C2)C(=O)[C@@H](N)COC(C)(C)C | 2,179,508,391 | OIDPBIFTBCEOBX-AVERBVTBSA-N | 284.4 | 1.156 | 0 | 10 | CDAE | null | CN(CC12CC(CCO1)C2)C(=O)[C@@H](N)COC(C)(C)C | true | CC(CCC(C)(C)C)C(C)C(C)CC12CCCC(C1)C2 | C1CC2CC(C2)O1 | 284.4 | 77.3414 | 1.1563 | 4 | 1 |
CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)c1cnco1 | 677,544,529 | CDGQXQCUJBEVKO-LBPRGKRZSA-N | 287.319 | 1.104 | 0 | 10 | CDAE | null | CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)c1cnco1 | true | CC(C)C(C)C(CC1CCCCC1)CC(C)C1CCCC1 | O=C(NCCc1ccccc1)c1cnco1 | 287.319 | 76.5972 | 1.1039 | 4 | 1 |
C[C@@]1(CN2[C@H]3CCC[C@H]3C[C@@H]2C(=O)O)COCCO1 | 2,330,460,611 | YFCLDXAPVKWTAE-CIQGVGRVSA-N | 269.341 | 1.12 | 0 | 10 | CDAE | null | C[C@@]1(CN2[C@@H](C(=O)O)C[C@@H]3CCC[C@@H]32)COCCO1 | false | CC(C)C1CC2CCCC2C1CC1(C)CCCCC1 | C1CC2CCN(CC3COCCO3)C2C1 | 269.341 | 69.0518 | 1.1195 | 4 | 1 |
COC1(CNCc2[nH]c(C)nc2C)CC(CF)C1 | 2,261,498,107 | SZHYFSZMSKOHJE-UHFFFAOYSA-N | 255.337 | 1.881 | 0 | 10 | CDAE | null | COC1(CNCc2[nH]c(C)nc2C)CC(CF)C1 | true | CCC1CC(CC)(CCCC2CC(C)CC2C)C1 | c1ncc(CNCC2CCC2)[nH]1 | 255.337 | 68.2074 | 1.88084 | 3 | 2 |
CCCN[C@H](c1nccnc1CC)[C@H](O)c1cnns1 | 2,236,632,046 | YFORALQSTXWNSJ-CHWSQXEVSA-N | 293.396 | 1.665 | 0 | 10 | CDAE | null | CCCN[C@H](c1nccnc1CC)[C@H](O)c1cnns1 | true | CCCCC(C(C)C1CCCC1)C1CCCCC1CC | c1cnc(CCc2cnns2)cn1 | 293.396 | 77.3135 | 1.6648 | 7 | 2 |
O=C(O)[C@]1(SC2C[C@H]3C[C@@H]3C2)CCNC12CC2 | 2,307,176,019 | DZTFOPDFMIFPCK-JRKPZEMJSA-N | 253.367 | 1.867 | 0 | 10 | CDAE | null | O=C(O)[C@]1(SC2C[C@H]3C[C@@H]3C2)CCNC12CC2 | true | CC(C)C1(CC2CC3CC3C2)CCCC12CC2 | C1CC(SC2CC3CC3C2)C2(CC2)N1 | 253.367 | 67.1615 | 1.8674 | 3 | 2 |
C[C@@H]1CO[C@H](CN(C)[C@]2(CN)CCN(C(C)(C)C)C2)C1 | 2,166,245,458 | MPOPBWDQLDIDHW-DZKIICNBSA-N | 283.46 | 1.545 | 0 | 10 | CDAE | null | C[C@@H]1CO[C@H](CN(C)[C@]2(CN)CCN(C(C)(C)C)C2)C1 | true | CCC1(C(C)CC2CCC(C)C2)CCC(C(C)(C)C)C1 | C1COC(CNC2CCNC2)C1 | 283.46 | 83.8794 | 1.5449 | 4 | 1 |
CC[C@](C)(CN)C(=O)NCCN(C)c1ccccc1 | 211,377,175 | HVEFSAAFFZBXRT-OAHLLOKOSA-N | 263.385 | 1.614 | 0 | 10 | CDAE | null | CC[C@](C)(CN)C(=O)NCCN(C)c1ccccc1 | true | CCC(C)(CC)C(C)CCCC(C)C1CCCCC1 | c1ccccc1 | 263.385 | 80.1741 | 1.614 | 3 | 2 |
O=S(=O)(NCC(C1CC1)C1CC1)c1cncc(CO)c1 | 2,283,322,467 | NYDPURTUMIBMGG-UHFFFAOYSA-N | 296.392 | 1.288 | 0 | 10 | CDAE | null | O=S(=O)(NCC(C1CC1)C1CC1)c1cncc(CO)c1 | true | CCC1CCCC(C(C)(C)CCC(C2CC2)C2CC2)C1 | O=S(=O)(NCC(C1CC1)C1CC1)c1cccnc1 | 296.392 | 74.2863 | 1.2884 | 4 | 2 |
CCc1cc(F)cc(NC2(C(=O)O)CS(=O)(=O)C2)c1 | 2,344,316,176 | KXQTZHOPCNVDHX-UHFFFAOYSA-N | 287.312 | 1.052 | 0 | 10 | CDAE | null | CCc1cc(F)cc(NC2(C(=O)O)CS(=O)(=O)C2)c1 | true | CCC1CC(C)CC(CC2(C(C)C)CC(C)(C)C2)C1 | O=S1(=O)CC(Nc2ccccc2)C1 | 287.312 | 68.4213 | 1.0518 | 4 | 2 |
CC(C)N1C[C@H](O)[C@H](NC2(C)CCC(F)(F)CC2)C1 | 2,128,481,675 | UTTWMKNQWXHNMN-NEPJUHHUSA-N | 276.371 | 1.998 | 0 | 10 | CDAE | null | CC(C)N1C[C@H](O)[C@H](NC2(C)CCC(F)(F)CC2)C1 | true | CC(C)C1CC(C)C(CC2(C)CCC(C)(C)CC2)C1 | C1CCC(NC2CCNC2)CC1 | 276.371 | 71.4595 | 1.9975 | 3 | 2 |
C[C@H]1CCNC[C@@]1(CO)Cc1cc(Cl)n(C)n1 | 706,191,389 | NNUOVEFNABSAFI-JOYOIKCWSA-N | 257.765 | 1.224 | 0 | 10 | CDAE | null | C[C@H]1CCNC[C@@]1(CO)Cc1cc(Cl)n(C)n1 | true | CCC1(CC2CC(C)C(C)C2)CCCCC1C | c1cc(CC2CCCNC2)n[nH]1 | 257.765 | 68.0915 | 1.2241 | 4 | 2 |
O=C(N[C@@H](CNCCO)C1CC1)C1CCCCCCC1 | 1,276,617,722 | FRIAXGUMCCTPIE-HNNXBMFYSA-N | 282.428 | 1.824 | 0 | 10 | CDAE | null | O=C(N[C@@H](CNCCO)C1CC1)C1CCCCCCC1 | true | CCCCCC(CC(C)C1CCCCCCC1)C1CC1 | O=C(NCC1CC1)C1CCCCCCC1 | 282.428 | 80.4192 | 1.8236 | 3 | 3 |
CC[C@@H]1COC[C@H]1NC(=O)[C@@H]1CC2(CCC2)CN1 | 2,035,734,625 | YECPRPRVLTYJDM-GRYCIOLGSA-N | 252.358 | 1.06 | 0 | 10 | CDAE | null | CC[C@@H]1COC[C@H]1NC(=O)[C@@H]1CC2(CCC2)CN1 | true | CCC1CCCC1CC(C)C1CCC2(CCC2)C1 | O=C(NC1CCOC1)C1CC2(CCC2)CN1 | 252.358 | 69.2224 | 1.0598 | 3 | 2 |
Cc1cc(C(=O)NC2C[C@@H]3CCC[C@H](C2)C3O)n[nH]1 | 2,270,305,937 | OTSVDEFRUZPEQL-UYVFGJEYSA-N | 263.341 | 1.388 | 0 | 10 | CDAE | null | Cc1cc(C(=O)NC2C[C@H]3CCC[C@@H](C2)C3O)n[nH]1 | false | CC1CCC(C(C)CC2CC3CCCC(C2)C3C)C1 | O=C(NC1CC2CCCC(C2)C1)c1cc[nH]n1 | 263.341 | 70.6507 | 1.38752 | 3 | 3 |
CC1(C)OCCN(C[C@H]2CCC3(CCC3)CO2)[C@H]1CN | 2,282,822,021 | DAPKQKHGXALLFZ-KGLIPLIRSA-N | 282.428 | 1.774 | 0 | 10 | CDAE | null | CC1(C)OCCN(C[C@H]2CCC3(CCC3)CO2)[C@H]1CN | true | CCC1C(CC2CCC3(CCC3)CC2)CCCC1(C)C | C1CC2(C1)CCC(CN1CCOCC1)OC2 | 282.428 | 79.7044 | 1.7738 | 4 | 1 |
CCC[C@H](CC(=O)O)NC(=O)N[C@@H](C)[C@H](C)OC | 2,043,067,575 | MAYYULQWRRENJK-LPEHRKFASA-N | 260.334 | 1.352 | 0 | 10 | CDAE | null | CCC[C@H](CC(=O)O)NC(=O)N[C@@H](C)[C@H](C)OC | true | CCCC(CC(C)C)CC(C)CC(C)C(C)CC | 260.334 | 68.5492 | 1.3524 | 3 | 3 | |
O=[S@@]1CC[C@@]2(CCCN2CCC23CCC(CC2)N3)C1 | 2,102,287,612 | CPLCYJDIOMVJGA-CALVRSAPSA-N | 282.453 | 1.648 | 0 | 10 | CDAE | null | O=[S@@]1CC[C@@]2(CCCN2CCC23CCC(CC2)N3)C1 | true | CC1CCC2(CCCC2CCC23CCC(CC2)C3)C1 | O=S1CCC2(CCCN2CCC23CCC(CC2)N3)C1 | 282.453 | 78.7711 | 1.6481 | 3 | 1 |
CN([C@H]1CCCC2(CC2)C1)[C@H]1CN(C2CC2)C[C@@H]1O | 2,100,621,683 | MLFABRAMBMXETO-KKUMJFAQSA-N | 264.413 | 1.849 | 0 | 10 | CDAE | null | CN([C@H]1CCCC2(CC2)C1)[C@H]1CN(C2CC2)C[C@@H]1O | true | CC1CC(C2CC2)CC1C(C)C1CCCC2(CC2)C1 | C1CC(NC2CCN(C3CC3)C2)CC2(C1)CC2 | 264.413 | 76.0758 | 1.8485 | 3 | 1 |
COC(=O)[C@@H](NC1CC1)[C@@H](C)N(C)CCC(F)(F)F | 698,545,782 | DREUHTZHJYAGAK-SCZZXKLOSA-N | 282.306 | 1.553 | 0 | 10 | CDAE | null | COC(=O)[C@@H](NC1CC1)[C@@H](C)N(C)CCC(F)(F)F | true | CCC(C)C(CC1CC1)C(C)C(C)CCC(C)(C)C | C1CC1 | 282.306 | 64.7257 | 1.5527 | 4 | 1 |
N[C@]12CCC[C@]1(F)CN(C(=O)C[C@H]1CC[C@@H]3C[C@H]13)C2 | 2,332,526,402 | DLTWNZWNLUPTAU-MUGBGTHKSA-N | 266.36 | 1.855 | 0 | 10 | CDAE | null | N[C@]12CCC[C@]1(F)CN(C(=O)C[C@H]1CC[C@@H]3C[C@H]13)C2 | true | CC(CC1CCC2CC12)C1CC2(C)CCCC2(C)C1 | O=C(CC1CCC2CC12)N1CC2CCCC2C1 | 266.36 | 70.1264 | 1.8545 | 2 | 1 |
Cn1cnc2cc([C@H](O)C[C@H]3CCCNC3)cnc21 | 2,224,662,670 | AAVHKMRKYKKRQS-ZWNOBZJWSA-N | 260.341 | 1.391 | 0 | 10 | CDAE | null | Cn1cnc2cc([C@H](O)C[C@H]3CCCNC3)cnc21 | true | CC(CC1CCCCC1)C1CCC2C(C)CCC2C1 | c1nc2cc(CCC3CCCNC3)cnc2[nH]1 | 260.341 | 73.6795 | 1.3914 | 5 | 2 |
C1CC[C@@H]2[C@H](C1)CO[C@H]2CO[C@H]1CCC12CNC2 | 2,218,148,752 | ANJIXEGRBDJIPY-MQYQWHSLSA-N | 251.37 | 1.96 | 0 | 10 | CDAE | null | C1CC[C@@H]2[C@H](C1)CO[C@H]2CO[C@H]1CCC12CNC2 | true | C1CCC2C(C1)CCC2CCC1CCC12CCC2 | C1CCC2C(C1)COC2COC1CCC12CNC2 | 251.37 | 69.4647 | 1.9602 | 3 | 1 |
CNC1(C(N)=O)CC(C)(COCC2CCCC2)C1 | 2,261,010,335 | PLKVNENOPOGAJI-UHFFFAOYSA-N | 254.374 | 1.437 | 0 | 10 | CDAE | null | CNC1(C(N)=O)CC(C)(COCC2CCCC2)C1 | true | CCC1(C(C)C)CC(C)(CCCC2CCCC2)C1 | C1CCC(COCC2CCC2)C1 | 254.374 | 71.1031 | 1.4368 | 3 | 2 |
CN(C(=O)[C@@H]1CCCCNC1)[C@H](CCO)C(F)(F)F | 2,122,540,765 | FADFQDDICZOHRH-NXEZZACHSA-N | 282.306 | 1.148 | 0 | 10 | CDAE | null | CN(C(=O)[C@@H]1CCCCNC1)[C@H](CCO)C(F)(F)F | true | CCCC(C(C)C(C)C1CCCCCC1)C(C)(C)C | C1CCCNCC1 | 282.306 | 64.5265 | 1.1478 | 3 | 2 |
O=C(O)[C@@H]1CC=CC[C@@H]1C(=O)N1CCCCCO1 | 2,029,775,476 | VRUYDZAVDWEAQS-WDEREUQCSA-N | 253.298 | 1.598 | 0 | 10 | CDAE | null | O=C(O)[C@@H]1CC=CC[C@@H]1C(=O)N1CCCCCO1 | true | CC(C)C1CCCCC1C(C)C1CCCCCC1 | O=C(C1CC=CCC1)N1CCCCCO1 | 253.298 | 64.5058 | 1.5975 | 3 | 1 |
O=C(N1CC[C@@H]2CCO[C@H]2C1)[C@]12CCC[C@H](CNC1)C2 | 2,357,604,499 | XJMVVVZWAACUTP-FQLMCAECSA-N | 278.396 | 1.404 | 0 | 10 | CDAE | null | O=C(N1CC[C@@H]2CCO[C@H]2C1)[C@]12CCC[C@H](CNC1)C2 | true | CC(C1CCC2CCCC2C1)C12CCCC(CCC1)C2 | O=C(N1CCC2CCOC2C1)C12CCCC(CNC1)C2 | 278.396 | 76.3047 | 1.4036 | 3 | 1 |
CC1(C)NCC[C@H]1[C@@H](O)C(=O)c1cnc2n1CCCC2 | 2,198,694,167 | HZMZZMNNIYGNNZ-GXFFZTMASA-N | 277.368 | 1.151 | 0 | 10 | CDAE | null | CC1(C)NCC[C@H]1[C@@H](O)C(=O)c1cnc2n1CCCC2 | true | CC(C(C)C1CCCC1(C)C)C1CCC2CCCCC21 | O=C(CC1CCNC1)c1cnc2n1CCCC2 | 277.368 | 75.691 | 1.1511 | 5 | 2 |
CC(C)(N)[C@H](O)C(=O)N[C@@H]1CCC[C@@H]2CCCC[C@H]21 | 2,120,448,263 | YTAQFLUDJRLKBZ-UMSGYPCISA-N | 268.401 | 1.56 | 0 | 10 | CDAE | null | CC(C)(N)[C@H](O)C(=O)N[C@@H]1CCC[C@@H]2CCCC[C@H]21 | true | CC(CC1CCCC2CCCCC21)C(C)C(C)(C)C | C1CCC2CCCCC2C1 | 268.401 | 75.5029 | 1.5597 | 3 | 3 |
CN(C)[C@@H]1CN(c2ccnc3cc(Cl)ccc23)C[C@H]1O | 2,146,158,100 | PNRHOBMDNUYKDH-HUUCEWRRSA-N | 291.782 | 1.999 | 0 | 10 | CDAE | null | CN(C)[C@@H]1CN(c2ccnc3cc(Cl)ccc23)C[C@H]1O | true | CC1CCC2C(CCCC2C2CC(C)C(C(C)C)C2)C1 | c1ccc2c(N3CCCC3)ccnc2c1 | 291.782 | 82.4478 | 1.9993 | 4 | 1 |
CCOC[C@](C)(C(=O)O)N1CCC[C@@](C)(OC)CC1 | 2,346,865,845 | KTLOCQYELPZZPG-ZIAGYGMSSA-N | 273.373 | 1.757 | 0 | 10 | CDAE | null | CCOC[C@](C)(C(=O)O)N1CCC[C@@](C)(OC)CC1 | true | CCCCC(C)(C(C)C)C1CCCC(C)(CC)CC1 | C1CCCNCC1 | 273.373 | 73.3718 | 1.7572 | 4 | 1 |
CC1(C)CCc2[nH]c3cc(C(=O)O)nn3c(=O)c2CC1 | 2,179,538,998 | YROMXXNQFDQVHP-UHFFFAOYSA-N | 275.308 | 1.626 | 0 | 10 | CDAE | null | CC1(C)CCc2[nH]c3cc(C(=O)O)nn3c(=O)c2CC1 | true | CC(C)C1CC2CC3CCC(C)(C)CCC3C(C)C2C1 | O=c1c2c([nH]c3ccnn13)CCCCC2 | 275.308 | 73.195 | 1.6258 | 4 | 2 |
CC(C)[C@@H]1C[C@](C(=O)O)(N2CCCSCC2)CO1 | 2,322,484,290 | SHOZFZVXBQYQPT-AAEUAGOBSA-N | 273.398 | 1.694 | 0 | 10 | CDAE | null | CC(C)[C@@H]1C[C@](C(=O)O)(N2CCCSCC2)CO1 | true | CC(C)C1CCC(C(C)C)(C2CCCCCC2)C1 | C1CSCCN(C2CCOC2)C1 | 273.398 | 73.0768 | 1.6936 | 4 | 1 |
CCCCOCCOCC[C@H](NCC)C(=O)OCC | 62,542,792 | HECRVPHMCIFLBO-ZDUSSCGKSA-N | 275.389 | 1.751 | 0 | 10 | CDAE | null | CCCCOCCOCC[C@H](NCC)C(=O)OCC | true | CCCCCCCCCCC(CCC)C(C)CCC | 275.389 | 75.2607 | 1.751 | 5 | 1 | |
C[C@@](O)(Cc1ccccc1)C(=O)NCC[C@H](O)C(F)F | 633,998,261 | MAOFTJIEUBJQRM-SMDDNHRTSA-N | 287.306 | 1.112 | 0 | 10 | CDAE | null | C[C@@](O)(Cc1ccccc1)C(=O)NCC[C@H](O)C(F)F | true | CC(C)C(C)CCCC(C)C(C)(C)CC1CCCCC1 | c1ccccc1 | 287.306 | 70.4073 | 1.1124 | 3 | 3 |
C[C@@H]1C[C@H]1CCC(=O)N[C@@H](CC(F)(F)F)C(=O)O | 2,072,068,062 | ZLSUUHNYUYRXTK-PRJMDXOYSA-N | 267.247 | 1.944 | 0 | 10 | CDAE | null | C[C@@H]1C[C@H]1CCC(=O)N[C@@H](CC(F)(F)F)C(=O)O | true | CC(CCC1CC1C)CC(CC(C)(C)C)C(C)C | C1CC1 | 267.247 | 56.7435 | 1.9444 | 2 | 2 |
CCCN(C(C)C)[C@H](CN)C(C)(C)S(C)(=O)=O | 2,001,808,892 | FSMFVMQUYBBNTK-LLVKDONJSA-N | 264.435 | 1.257 | 0 | 10 | CDAE | null | CCCN(C(C)C)[C@H](CN)C(C)(C)S(C)(=O)=O | true | CCCC(C(C)C)C(CC)C(C)(C)C(C)(C)C | 264.435 | 73.8982 | 1.2573 | 4 | 1 | |
CC[C@@H]1C[C@@H](O)CN1Cc1cn(C)nc1C(F)(F)F | 2,122,202,434 | VLIBSTYEZUJUBT-NXEZZACHSA-N | 277.29 | 1.784 | 0 | 10 | CDAE | null | CC[C@@H]1C[C@@H](O)CN1Cc1cn(C)nc1C(F)(F)F | true | CCC1CC(C)CC1CC1CC(C)CC1C(C)(C)C | c1n[nH]cc1CN1CCCC1 | 277.29 | 63.3228 | 1.7841 | 4 | 1 |
C[C@H]1CC[C@@H](CN(C)CCCS(C)(=O)=O)S1 | 1,975,496,156 | FQEYKCYCKBOOOU-QWRGUYRKSA-N | 265.444 | 1.637 | 0 | 10 | CDAE | null | C[C@H]1CC[C@@H](CN(C)CCCS(C)(=O)=O)S1 | true | CC(CCCC(C)(C)C)CC1CCC(C)C1 | C1CCSC1 | 265.444 | 71.8998 | 1.637 | 4 | 0 |
COC1CC(C(=O)O)(N(C)Cc2cncc(C)c2)C1 | 2,094,854,440 | GPHJRCNGZFGYMT-UHFFFAOYSA-N | 264.325 | 1.454 | 0 | 10 | CDAE | null | COC1CC(C(=O)O)(N(C)Cc2cncc(C)c2)C1 | true | CCC1CC(C(C)C)(C(C)CC2CCCC(C)C2)C1 | c1cncc(CNC2CCC2)c1 | 264.325 | 70.8388 | 1.45402 | 4 | 1 |
CC(C)(C)n1cc([C@H](N)CCCCS(C)(=O)=O)cn1 | 2,098,447,860 | KDQOUWSIRZYRMN-GFCCVEGCSA-N | 287.429 | 1.853 | 0 | 10 | CDAE | null | CC(C)(C)n1cc([C@H](N)CCCCS(C)(=O)=O)cn1 | true | CC(CCCCC(C)(C)C)C1CCC(C(C)(C)C)C1 | c1cn[nH]c1 | 287.429 | 77.7132 | 1.8528 | 5 | 1 |
CON(C(=O)Cc1ccon1)[C@H](C)C(=O)OC(C)(C)C | 871,244,562 | KKQJPPQJDYVVPV-SECBINFHSA-N | 284.312 | 1.337 | 0 | 10 | CDAE | null | CON(C(=O)Cc1ccon1)[C@H](C)C(=O)OC(C)(C)C | true | CCC(C(C)CC1CCCC1)C(C)C(C)CC(C)(C)C | c1cnoc1 | 284.312 | 69.369 | 1.3373 | 6 | 0 |
C[C@@H]1OCC[C@@H]1CC(=O)[C@@]1(O)CCNC2(CCC2)C1 | 2,126,813,038 | FCAAOVGDKJSNHA-YWPYICTPSA-N | 267.369 | 1.408 | 0 | 10 | CDAE | null | C[C@@H]1OCC[C@@H]1CC(=O)[C@@]1(O)CCNC2(CCC2)C1 | true | CC1CCCC1CC(C)C1(C)CCCC2(CCC2)C1 | O=C(CC1CCOC1)C1CCNC2(CCC2)C1 | 267.369 | 71.9135 | 1.4078 | 4 | 2 |
C[C@@H]1C[C@H](CNCC2(N)CC2)CN(C(=O)OC(C)(C)C)C1 | 1,956,975,029 | OXJJQLKAANSAGC-CHWSQXEVSA-N | 297.443 | 1.96 | 0 | 10 | CDAE | null | C[C@@H]1C[C@H](CNCC2(N)CC2)CN(C(=O)OC(C)(C)C)C1 | true | CC1CC(CCCC2(C)CC2)CC(C(C)CC(C)(C)C)C1 | C1CNCC(CNCC2CC2)C1 | 297.443 | 84.1001 | 1.9604 | 4 | 2 |
CCCOc1ccccc1NC(=O)C(=O)N1CC(C)C1 | 412,005,496 | ACANRNNXJGTIQE-UHFFFAOYSA-N | 276.336 | 1.892 | 0 | 10 | CDAE | null | CCCOc1ccccc1NC(=O)C(=O)N1CC(C)C1 | true | CCCCC1CCCCC1CC(C)C(C)C1CC(C)C1 | O=C(Nc1ccccc1)C(=O)N1CCC1 | 276.336 | 76.6017 | 1.8922 | 3 | 1 |
COC(=O)C1CN(CC(=O)NCCC2=CCCCC2)C1 | 2,159,737,034 | LTRKZXHIXANLKR-UHFFFAOYSA-N | 280.368 | 1.098 | 0 | 10 | CDAE | null | COC(=O)C1CN(CC(=O)NCCC2=CCCCC2)C1 | true | CCC(C)C1CC(CC(C)CCCC2CCCCC2)C1 | O=C(CN1CCC1)NCCC1=CCCCC1 | 280.368 | 76.1237 | 1.0979 | 4 | 1 |
O=C(O)[C@@]1(Nc2ccc3ccccc3n2)CCOC1 | 85,857,534 | GPORCPWEGYNUOM-CQSZACIVSA-N | 258.277 | 1.89 | 0 | 10 | CDAE | null | O=C(O)[C@@]1(Nc2ccc3ccccc3n2)CCOC1 | true | CC(C)C1(CC2CCC3CCCCC3C2)CCCC1 | c1ccc2nc(NC3CCOC3)ccc2c1 | 258.277 | 71.1685 | 1.8904 | 4 | 2 |
CC1CC(C)(CN(C)C(=O)[C@@H]2CNCC(C)(C)O2)C1 | 2,104,706,585 | ZKDKXACGRVTVQH-AVERBVTBSA-N | 268.401 | 1.648 | 0 | 10 | CDAE | null | CC1CC(C)(CN(C)C(=O)[C@@H]2CNCC(C)(C)O2)C1 | true | CC1CC(C)(CC(C)C(C)C2CCCC(C)(C)C2)C1 | O=C(NCC1CCC1)C1CNCCO1 | 268.401 | 75.9637 | 1.648 | 3 | 1 |
C[C@@H]1CC[C@@H](O[C@]2(C(=O)O)CNCC3(CC3)C2)C1 | 2,037,309,424 | QVPBCOIHZAALDL-GYSYKLTISA-N | 253.342 | 1.789 | 0 | 10 | CDAE | null | C[C@@H]1CC[C@@H](O[C@]2(C(=O)O)CNCC3(CC3)C2)C1 | true | CC1CCC(CC2(C(C)C)CCCC3(CC3)C2)C1 | C1CCC(OC2CNCC3(CC3)C2)C1 | 253.342 | 67.4085 | 1.7885 | 3 | 2 |
CC(=O)NCCNC(=O)N(C)[C@@H](C)Cc1ccccc1C | 428,111,240 | MNCWOOUHEDNIQO-ZDUSSCGKSA-N | 291.395 | 1.704 | 0 | 10 | CDAE | null | CC(=O)NCCNC(=O)N(C)[C@@H](C)Cc1ccccc1C | true | CC(C)CCCCC(C)C(C)C(C)CC1CCCCC1C | c1ccccc1 | 291.395 | 84.1904 | 1.70352 | 2 | 2 |
COc1cscc1CN1C[C@@H]2C[C@H]1[C@@H]2C(=O)O | 2,298,633,554 | YCCVEAIOIKJHKD-OVYXKVPISA-N | 253.323 | 1.662 | 0 | 10 | CDAE | null | COc1cscc1CN1C[C@@H]2C[C@H]1[C@@H]2C(=O)O | true | CCC1CCCC1CC1CC2CC1C2C(C)C | c1cc(CN2CC3CC2C3)cs1 | 253.323 | 64.3018 | 1.6616 | 4 | 1 |
Cc1nc2c(N(C)CC3(O)CCC3)ncnc2n1C | 1,914,570,969 | WQGPIMCPDOKVEI-UHFFFAOYSA-N | 261.329 | 1.023 | 0 | 10 | CDAE | null | Cc1nc2c(N(C)CC3(O)CCC3)ncnc2n1C | true | CC1CC2C(C(C)CC3(C)CCC3)CCCC2C1C | c1nc(NCC2CCC2)c2nc[nH]c2n1 | 261.329 | 73.1118 | 1.02292 | 6 | 1 |
CO[C@H]1C[C@H](NCc2cccc(O)c2CO)C1(C)C | 2,227,741,916 | XITCFXJJEUXUDG-KBPBESRZSA-N | 265.353 | 1.788 | 0 | 10 | CDAE | null | CO[C@H]1C[C@H](NCc2cccc(O)c2CO)C1(C)C | true | CCC1C(C)CCCC1CCC1CC(CC)C1(C)C | c1ccc(CNC2CCC2)cc1 | 265.353 | 73.8523 | 1.7876 | 4 | 3 |
CC(C)COCCCN=c1ccc(CC(N)=S)c[nH]1 | 2,138,617,963 | BXXGLIJTKDECOI-UHFFFAOYSA-N | 281.425 | 1.807 | 0 | 10 | CDAE | null | CC(C)COCCCN=c1ccc(CC(N)=S)c[nH]1 | true | CC(C)CCCCCCC1CCC(CC(C)C)CC1 | N=c1cccc[nH]1 | 281.425 | 81.9861 | 1.8067 | 3 | 2 |
COC[C@@]1(C)CCCN(C[C@@](C)(CO)NC(C)C)C1 | 1,876,970,567 | VSPRBCXSDHTIDM-GJZGRUSLSA-N | 272.433 | 1.484 | 0 | 10 | CDAE | null | COC[C@@]1(C)CCCN(C[C@@](C)(CO)NC(C)C)C1 | true | CCCC1(C)CCCC(CC(C)(CC)CC(C)C)C1 | C1CCNCC1 | 272.433 | 79.4195 | 1.4839 | 4 | 2 |
CCn1nccc1CN(C)C[C@]12CCC[C@H]1CNC2 | 2,094,309,633 | FKJNGHDCYXPQEV-DZGCQCFKSA-N | 262.401 | 1.725 | 0 | 10 | CDAE | null | CCn1nccc1CN(C)C[C@]12CCC[C@H]1CNC2 | true | CCC1CCCC1CC(C)CC12CCCC1CCC2 | c1cc(CNCC23CCCC2CNC3)[nH]n1 | 262.401 | 76.8787 | 1.7245 | 4 | 1 |
CC(C)(C)NC(=O)C[C@@H](CN)N1CC(CC(F)F)C1 | 2,095,990,152 | YLZYTRHQUJDTMU-JTQLQIEISA-N | 277.359 | 1.206 | 0 | 10 | CDAE | null | CC(C)(C)NC(=O)C[C@@H](CN)N1CC(CC(F)F)C1 | true | CCC(CC(C)CC(C)(C)C)C1CC(CC(C)C)C1 | C1CNC1 | 277.359 | 71.0391 | 1.2055 | 3 | 2 |
CO[C@@H]1CCNC[C@@H]1C(=O)NCC=C(Cl)Cl | 1,970,828,668 | XRDPHPSRLIMUFX-JGVFFNPUSA-N | 267.156 | 1.046 | 0 | 10 | CDAE | null | CO[C@@H]1CCNC[C@@H]1C(=O)NCC=C(Cl)Cl | true | CCC1CCCCC1C(C)CCCC(C)C | C1CCNCC1 | 267.156 | 64.5724 | 1.0461 | 3 | 2 |
CC1(C)CCN(C(=O)c2cccc(C(=O)O)c2)CCN1 | 2,239,858,625 | MBPCYUFMRQPTSA-UHFFFAOYSA-N | 276.336 | 1.599 | 0 | 10 | CDAE | null | CC1(C)CCN(C(=O)c2cccc(C(=O)O)c2)CCN1 | true | CC(C)C1CCCC(C(C)C2CCCC(C)(C)CC2)C1 | O=C(c1ccccc1)N1CCCNCC1 | 276.336 | 76.0035 | 1.5989 | 3 | 2 |
CCn1cc([C@@H](O)c2cnn(CC(F)(F)F)c2)nn1 | 2,343,063,491 | NFPAQCZSRMFIKS-VIFPVBQESA-N | 275.234 | 1.139 | 0 | 10 | CDAE | null | CCn1cc([C@@H](O)c2cnn(CC(F)(F)F)c2)nn1 | true | CCC1CCC(C(C)C2CCC(CC(C)(C)C)C2)C1 | c1n[nH]cc1Cc1c[nH]nn1 | 275.234 | 58.0398 | 1.1385 | 6 | 1 |
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