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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CCC[C@@H](CN)NC(=O)c1ccc(OC)cc1OC | 87,386,993 | ZDXHYRXDEUMFRF-JTQLQIEISA-N | 266.341 | 1.561 | 0 | 10 | CDAE | null | CCC[C@@H](CN)NC(=O)c1ccc(OC)cc1OC | true | CCCC(CC)CC(C)C1CCC(CC)CC1CC | c1ccccc1 | 266.341 | 74.7626 | 1.561 | 4 | 2 |
CC(C)[C@@H]1C[C@H](NS(=O)(=O)[C@@H]2CCC[C@@H]2F)CCN1 | 2,228,126,220 | UNVVEHPJHJEUFD-MROQNXINSA-N | 292.42 | 1.573 | 0 | 10 | CDAE | null | CC(C)[C@@H]1C[C@H](NS(=O)(=O)[C@@H]2CCC[C@@H]2F)CCN1 | true | CC(C)C1CCCC(CC(C)(C)C2CCCC2C)C1 | O=S(=O)(NC1CCNCC1)C1CCCC1 | 292.42 | 74.2412 | 1.573 | 3 | 2 |
CN(C[C@@H]1C[C@H]2C[C@H]1C[C@@H]2N)CC12COC(CF)(C1)C2 | 2,202,873,815 | YTQNRYAXSSYBKE-NSXQWPTKSA-N | 282.403 | 1.81 | 0 | 10 | CDAE | null | CN(C[C@@H]1C[C@H]2C[C@H]1C[C@@H]2N)CC12COC(CF)(C1)C2 | true | CCC12CCC(CC(C)CC3CC4CC3CC4C)(C1)C2 | C1CC2CC1CC2CNCC12COC(C1)C2 | 282.403 | 76.1184 | 1.8103 | 3 | 1 |
CC(C)[C@@H]1C[C@]1(N)C(=O)N1CCC[C@@]12CCSC2 | 2,077,564,888 | GZSKUTQUABCDNW-FPMFFAJLSA-N | 268.426 | 1.858 | 0 | 10 | CDAE | null | CC(C)[C@@H]1C[C@]1(N)C(=O)N1CCC[C@@]12CCSC2 | true | CC(C)C1CC1(C)C(C)C1CCCC12CCCC2 | O=C(C1CC1)N1CCCC12CCSC2 | 268.426 | 75.4834 | 1.8579 | 3 | 1 |
CC1(C)C[C@H](NC(=O)N[C@H]2CCO[C@@H]2C2CC2)CCO1 | 372,255,598 | NJIKWEUNTWOLFQ-FRRDWIJNSA-N | 282.384 | 1.811 | 0 | 10 | CDAE | null | CC1(C)C[C@H](NC(=O)N[C@H]2CCO[C@@H]2C2CC2)CCO1 | true | CC(CC1CCCC(C)(C)C1)CC1CCCC1C1CC1 | O=C(NC1CCOCC1)NC1CCOC1C1CC1 | 282.384 | 75.5894 | 1.8107 | 3 | 2 |
CC(=O)C(C)(C)CCC(=O)N1CCC[C@H]2CN(C)C[C@H]21 | 644,826,750 | SOQXDBYMKWAGIV-UONOGXRCSA-N | 280.412 | 1.934 | 0 | 10 | CDAE | null | CC(=O)C(C)(C)CCC(=O)N1CCC[C@H]2CN(C)C[C@H]21 | true | CC1CC2CCCC(C(C)CCC(C)(C)C(C)C)C2C1 | C1CNC2CNCC2C1 | 280.412 | 79.418 | 1.9344 | 3 | 0 |
CC[C@@H](O)[C@@H]1CCCCN1[C@H]1CN(C(C)C)C[C@@H]1O | 2,114,160,215 | WHYDAIDKJICEHG-XQLPTFJDSA-N | 270.417 | 1.065 | 0 | 10 | CDAE | null | CC[C@@H](O)[C@@H]1CCCCN1[C@H]1CN(C(C)C)C[C@@H]1O | true | CCC(C)C1CCCCC1C1CC(C(C)C)CC1C | C1CCN(C2CCNC2)CC1 | 270.417 | 77.1466 | 1.0653 | 4 | 2 |
NC[C@H](CC(F)(F)F)Oc1ncnc(Cl)n1 | 1,986,565,415 | FKPMXBSTFXOYPK-BYPYZUCNSA-N | 256.615 | 1.184 | 0 | 10 | CDAE | null | NC[C@H](CC(F)(F)F)Oc1ncnc(Cl)n1 | true | CCC(CC1CCCC(C)C1)CC(C)(C)C | c1ncncn1 | 256.615 | 48.9794 | 1.1835 | 5 | 1 |
COCCc1nnc([C@@H](O)[C@H](F)C2CCC2)s1 | 2,215,263,343 | VYXVNXGRUBPINV-ZJUUUORDSA-N | 260.334 | 1.899 | 0 | 10 | CDAE | null | COCCc1nnc([C@@H](O)[C@H](F)C2CCC2)s1 | true | CCCCC1CCC(C(C)C(C)C2CCC2)C1 | c1nnc(CCC2CCC2)s1 | 260.334 | 62.6858 | 1.8986 | 5 | 1 |
Cc1nc(S[C@]2(C(=O)O)CC[C@H](CN)C2)oc1C | 2,327,072,569 | ISYGSYQGFRVYCN-JOYOIKCWSA-N | 270.354 | 1.966 | 0 | 10 | CDAE | null | Cc1nc(S[C@]2(C(=O)O)CC[C@H](CN)C2)oc1C | true | CCC1CCC(CC2CC(C)C(C)C2)(C(C)C)C1 | c1coc(SC2CCCC2)n1 | 270.354 | 68.5962 | 1.96574 | 5 | 2 |
CCn1cc([C@@H](NN)c2snnc2C(C)C)nc1C | 1,913,015,243 | CBTKFIVKZSWXRK-LLVKDONJSA-N | 280.401 | 1.739 | 0 | 10 | CDAE | null | CCn1cc([C@@H](NN)c2snnc2C(C)C)nc1C | true | CCC1CC(C(CC)C2CCCC2C(C)C)CC1C | c1nc(Cc2cnns2)c[nH]1 | 280.401 | 75.8021 | 1.73902 | 7 | 2 |
CC[C@H]1C[C@@H]1CN(C)CC(=O)C(C)(C)C(=O)OC | 2,079,400,416 | VGRZCRFDJJCMJB-WDEREUQCSA-N | 255.358 | 1.733 | 0 | 10 | CDAE | null | CC[C@H]1C[C@@H]1CN(C)CC(=O)C(C)(C)C(=O)OC | true | CCC1CC1CC(C)CC(C)C(C)(C)C(C)CC | C1CC1 | 255.358 | 70.189 | 1.7326 | 4 | 0 |
CC(F)(F)C[C@H](NC(=O)NCc1cscn1)C(=O)O | 1,924,410,725 | KBMHDZKROZYCGC-ZETCQYMHSA-N | 293.295 | 1.441 | 0 | 10 | CDAE | null | CC(F)(F)C[C@H](NC(=O)NCc1cscn1)C(=O)O | true | CC(CCC1CCCC1)CC(CC(C)(C)C)C(C)C | c1cscn1 | 293.295 | 64.1472 | 1.4408 | 4 | 3 |
CCOC(=O)c1c[nH]nc1S[C@@H](C)C(=O)N[C@@H](C)CC | 1,973,889,202 | MQNRRRXEYKTSOY-IUCAKERBSA-N | 299.396 | 1.982 | 0 | 10 | CDAE | null | CCOC(=O)c1c[nH]nc1S[C@@H](C)C(=O)N[C@@H](C)CC | true | CCCC(C)C1CCCC1CC(C)C(C)CC(C)CC | c1cn[nH]c1 | 299.396 | 77.7589 | 1.9817 | 5 | 2 |
Cc1nc([C@@]2(OCCN)CC3CCC2CC3)n(C)n1 | 2,277,139,575 | BJWCTQOOTPGFKV-ORHYLEIMSA-N | 264.373 | 1.504 | 0 | 10 | CDAE | null | Cc1nc([C@@]2(OCCN)CC3CCC2CC3)n(C)n1 | true | CCCCC1(C2CC(C)CC2C)CC2CCC1CC2 | c1n[nH]c(C2CC3CCC2CC3)n1 | 264.373 | 72.4894 | 1.50422 | 5 | 1 |
CN(C(=O)CCn1ccnc1)[C@H](CN)C(C)(C)C | 2,029,802,735 | OUCYVCXZZBRZIS-LLVKDONJSA-N | 252.362 | 1.105 | 0 | 10 | CDAE | null | CN(C(=O)CCn1ccnc1)[C@H](CN)C(C)(C)C | true | CCC(C(C)C(C)CCC1CCCC1)C(C)(C)C | c1c[nH]cn1 | 252.362 | 71.9114 | 1.105 | 4 | 1 |
CC(C)[C@H]1C[C@H](Nc2cnc(N)cc2C(=O)O)CO1 | 701,172,697 | OBCRQUBMRHUGTF-GZMMTYOYSA-N | 265.313 | 1.587 | 0 | 10 | CDAE | null | CC(C)[C@H]1C[C@H](Nc2cnc(N)cc2C(=O)O)CO1 | true | CC1CCC(CC2CCC(C(C)C)C2)C(C(C)C)C1 | c1cncc(NC2CCOC2)c1 | 265.313 | 72.2144 | 1.5874 | 5 | 3 |
CN1CCC[C@H](N(C)C[C@H]2C[C@@H]3OCCN[C@@H]3C2)CC1 | 2,199,881,727 | MMSYIOPLYUAFNB-QXSJWSMHSA-N | 281.444 | 1.17 | 0 | 10 | CDAE | null | CN1CCC[C@H](N(C)C[C@H]2C[C@@H]3OCCN[C@@H]3C2)CC1 | true | CC1CCCC(C(C)CC2CC3CCCCC3C2)CC1 | C1CNCCC(NCC2CC3NCCOC3C2)C1 | 281.444 | 82.0207 | 1.1695 | 4 | 1 |
Cn1cc(C=O)cc1C(=O)N1CCC[C@@H](OC(F)F)C1 | 828,916,333 | AGBWKBAVGQKPAC-SNVBAGLBSA-N | 286.278 | 1.681 | 0 | 10 | CDAE | null | Cn1cc(C=O)cc1C(=O)N1CCC[C@@H](OC(F)F)C1 | true | CCC1CC(C)C(C(C)C2CCCC(CC(C)C)C2)C1 | O=C(c1ccc[nH]1)N1CCCCC1 | 286.278 | 66.815 | 1.6814 | 4 | 0 |
CCOC(=O)c1cnc(N2CCN3CCCC[C@H]2C3)o1 | 2,155,662,892 | SILWGOOBOMEXMX-NSHDSACASA-N | 279.34 | 1.526 | 0 | 10 | CDAE | null | CCOC(=O)c1cnc(N2CCN3CCCC[C@H]2C3)o1 | true | CCCC(C)C1CCC(C2CCC3CCCCC2C3)C1 | c1coc(N2CCN3CCCCC2C3)n1 | 279.34 | 73.8845 | 1.5258 | 6 | 0 |
CCO[C@@H]1CNC[C@@H]1C(=O)N(C)Cc1csc(C)n1 | 690,128,002 | ODEBEZVQERDPCJ-NWDGAFQWSA-N | 283.397 | 1.034 | 0 | 10 | CDAE | null | CCO[C@@H]1CNC[C@@H]1C(=O)N(C)Cc1csc(C)n1 | true | CCCC1CCCC1C(C)C(C)CC1CCC(C)C1 | O=C(NCc1cscn1)C1CCNC1 | 283.397 | 75.0987 | 1.03442 | 5 | 1 |
COC[C@](C)(N)CC(=O)N1CCC[C@@]2(C)COCC[C@H]12 | 2,179,562,938 | NQAIOXXZVTZMND-AEGPPILISA-N | 284.4 | 1.158 | 0 | 10 | CDAE | null | COC[C@](C)(N)CC(=O)N1CCC[C@@]2(C)COCC[C@H]12 | true | CCCC(C)(C)CC(C)C1CCCC2(C)CCCCC12 | C1CNC2CCOCC2C1 | 284.4 | 77.3634 | 1.1579 | 4 | 1 |
CN(C)CCCCC(=O)NCCC(C)(C)S(C)(=O)=O | 1,638,185,504 | XYDYPCDQQIUOQD-UHFFFAOYSA-N | 292.445 | 1.048 | 0 | 10 | CDAE | null | CN(C)CCCCC(=O)NCCC(C)(C)S(C)(=O)=O | true | CC(C)CCCCC(C)CCCC(C)(C)C(C)(C)C | 292.445 | 78.9545 | 1.0478 | 4 | 1 | |
CCC[C@@H]1NC(=O)[C@H](CC)N([C@H]2CCO[C@H]2C)C1=O | 251,156,095 | NRBRTBBNMMFJMJ-BJDJZHNGSA-N | 268.357 | 1.07 | 0 | 10 | CDAE | null | CCC[C@@H]1NC(=O)[C@H](CC)N([C@H]2CCO[C@H]2C)C1=O | true | CCCC1CC(C)C(CC)C(C2CCCC2C)C1C | O=C1CN(C2CCOC2)C(=O)CN1 | 268.357 | 71.5827 | 1.0695 | 3 | 1 |
CC(C)NCc1n[nH]c(=N[C@H](C)[C@@H]2CCCSC2)o1 | 2,089,928,492 | AKEILYKNYCZQHA-GHMZBOCLSA-N | 284.429 | 1.933 | 0 | 10 | CDAE | null | CC(C)NCc1n[nH]c(=N[C@H](C)[C@@H]2CCCSC2)o1 | true | CC(C)CCC1CCC(CC(C)C2CCCCC2)C1 | c1n[nH]c(=NCC2CCCSC2)o1 | 284.429 | 77.9034 | 1.9331 | 5 | 2 |
CCN[C@H](C[C@@H]1COCCO1)c1nc(C)cn1C | 2,047,820,063 | LNIYVOULTHEUQW-VXGBXAGGSA-N | 253.346 | 1.185 | 0 | 10 | CDAE | null | CCN[C@H](C[C@@H]1COCCO1)c1nc(C)cn1C | true | CCCC(CC1CCCCC1)C1CC(C)CC1C | c1c[nH]c(CCC2COCCO2)n1 | 253.346 | 69.5387 | 1.18462 | 5 | 1 |
O=S1(=O)C[C@H]2[C@H](CNCc3ccccc3C3CC3)[C@H]2C1 | 2,174,620,015 | SOAFBTUWFIEPSR-PHZGNYQRSA-N | 291.416 | 1.944 | 0 | 10 | CDAE | null | O=S1(=O)C[C@@H]2[C@@H](CNCc3ccccc3C3CC3)[C@@H]2C1 | false | CC1(C)CC2C(CCCC3CCCCC3C3CC3)C2C1 | O=S1(=O)CC2C(CNCc3ccccc3C3CC3)C2C1 | 291.416 | 79.2475 | 1.9442 | 3 | 1 |
Cc1cc(C(=O)N[C@H](C)CNC(=O)[C@@H]2CC=CCC2)no1 | 1,704,009,136 | DOWJOSHPZNIJGZ-ZYHUDNBSSA-N | 291.351 | 1.574 | 0 | 10 | CDAE | null | Cc1cc(C(=O)N[C@H](C)CNC(=O)[C@@H]2CC=CCC2)no1 | true | CC(CCC(C)C1CCCCC1)CC(C)C1CCC(C)C1 | O=C(NCCNC(=O)C1CC=CCC1)c1ccon1 | 291.351 | 77.6589 | 1.57382 | 4 | 2 |
C[C@H](O)C[C@H](C)N1CC[C@@H](OCc2ccncc2)C1 | 2,098,649,086 | SZOVASVDBOTLOB-KCQAQPDRSA-N | 264.369 | 1.832 | 0 | 10 | CDAE | null | C[C@H](O)C[C@H](C)N1CC[C@@H](OCc2ccncc2)C1 | true | CC(C)CC(C)C1CCC(CCC2CCCCC2)C1 | c1cc(COC2CCNC2)ccn1 | 264.369 | 74.7638 | 1.8319 | 4 | 1 |
COCC(C)(C)CNC(=O)[C@@H]1CNCCC12CCC2 | 2,096,208,853 | CAKBFZMXRINOPQ-LBPRGKRZSA-N | 268.401 | 1.555 | 0 | 10 | CDAE | null | COCC(C)(C)CNC(=O)[C@@H]1CNCCC12CCC2 | true | CCCC(C)(C)CCC(C)C1CCCCC12CCC2 | C1CC2(C1)CCNCC2 | 268.401 | 75.9274 | 1.555 | 3 | 2 |
CN(CCCF)C(=O)NC[C@@H]1CCC[C@@H](C(=O)O)O1 | 1,879,356,343 | RAAODLUNJRWSII-UWVGGRQHSA-N | 276.308 | 1.01 | 0 | 10 | CDAE | null | CN(CCCF)C(=O)NC[C@@H]1CCC[C@@H](C(=O)O)O1 | true | CCCCC(C)C(C)CCC1CCCC(C(C)C)C1 | C1CCOCC1 | 276.308 | 66.7685 | 1.0097 | 3 | 2 |
CC[C@@H]1COC[C@@H]1N(C)C(=O)[C@H]1CNCCC1(C)C | 2,092,261,043 | MNKVDQALGPSHCL-UPJWGTAASA-N | 268.401 | 1.506 | 0 | 10 | CDAE | null | CC[C@@H]1COC[C@@H]1N(C)C(=O)[C@H]1CNCCC1(C)C | true | CCC1CCCC1C(C)C(C)C1CCCCC1(C)C | O=C(NC1CCOC1)C1CCCNC1 | 268.401 | 75.9157 | 1.5055 | 3 | 1 |
C[C@H](N)[C@H](c1ccncc1)N1C[C@@H](N(C)C)[C@H](C)C1 | 227,210,861 | BRKGCDVVJJLZBG-AYRXBEOTSA-N | 262.401 | 1.352 | 0 | 10 | CDAE | null | C[C@H](N)[C@H](c1ccncc1)N1C[C@@H](C)[C@H](N(C)C)C1 | false | CC(C)C1CC(C(C(C)C)C2CCCCC2)CC1C | c1cc(CN2CCCC2)ccn1 | 262.401 | 78.8394 | 1.3518 | 4 | 1 |
CN1CCN(C)[C@H](C[C@H](O)c2nc3c(s2)CCCC3)C1 | 2,146,297,032 | JFSLDOGPGQDJIX-YPMHNXCESA-N | 295.452 | 1.691 | 0 | 10 | CDAE | null | CN1CCN(C)[C@H](C[C@H](O)c2nc3c(s2)CCCC3)C1 | true | CC1CCC(C)C(CC(C)C2CC3CCCCC3C2)C1 | C1CCc2sc(CCC3CNCCN3)nc2C1 | 295.452 | 82.2478 | 1.6912 | 5 | 1 |
CN1CCC[C@H](CCNC(=O)C[C@H]2N[C@H]3CC[C@H]2C3)C1 | 2,177,002,924 | BAIPNYIABSPBQY-CBBWQLFWSA-N | 279.428 | 1.365 | 0 | 10 | CDAE | null | CN1CCC[C@H](CCNC(=O)C[C@H]2N[C@H]3CC[C@H]2C3)C1 | true | CC1CCCC(CCCC(C)CC2CC3CCC2C3)C1 | O=C(CC1NC2CCC1C2)NCCC1CCCNC1 | 279.428 | 80.5174 | 1.3651 | 3 | 2 |
CCN(Cc1cnnn1C)C[C@@H]1C[C@@H](F)CC[C@@H]1N | 2,271,863,989 | LMCOIXHWTOLQIG-GVXVVHGQSA-N | 269.368 | 1.103 | 0 | 10 | CDAE | null | CCN(Cc1cnnn1C)C[C@@H]1C[C@@H](F)CC[C@@H]1N | true | CCC(CC1CCCC1C)CC1CC(C)CCC1C | c1nn[nH]c1CNCC1CCCCC1 | 269.368 | 72.1664 | 1.1025 | 5 | 1 |
Cc1cc(=NC2C[C@@H](C)N(C)[C@H](C)C2)c(CO)c[nH]1 | 2,110,561,420 | QSPZCQQLBYBUCU-VXGBXAGGSA-N | 263.385 | 1.587 | 0 | 10 | CDAE | null | Cc1cc(=NC2C[C@@H](C)N(C)[C@H](C)C2)c(CO)c[nH]1 | true | CCC1CCC(C)CC1CC1CC(C)C(C)C(C)C1 | c1cc(=NC2CCNCC2)cc[nH]1 | 263.385 | 76.7245 | 1.58732 | 3 | 2 |
COc1cccc2c1CC[C@@H]2NC(=O)c1ccnc(CO)c1 | 1,412,658,041 | BUYZOYMRPSZRKE-HNNXBMFYSA-N | 298.342 | 2 | 0 | 10 | CDAE | null | COc1cccc2c1CC[C@@H]2NC(=O)c1ccnc(CO)c1 | true | CCC1CCCC(C(C)CC2CCC3C(CC)CCCC23)C1 | O=C(NC1CCc2ccccc21)c1ccncc1 | 298.342 | 81.682 | 1.9998 | 4 | 2 |
C[C@]1(CC(=O)O)CCN1C(=O)C[C@H]1CCC[C@H](N)C1 | 2,229,504,117 | PZXKKVOABUOPHF-COPLHBTASA-N | 268.357 | 1.36 | 0 | 10 | CDAE | null | C[C@]1(CC(=O)O)CCN1C(=O)C[C@H]1CCC[C@H](N)C1 | true | CC(C)CC1(C)CCC1C(C)CC1CCCC(C)C1 | O=C(CC1CCCCC1)N1CCC1 | 268.357 | 71.5382 | 1.3597 | 3 | 2 |
C[C@H](c1cnsc1)N1CCO[C@@]2(CCNC2)C1 | 1,943,968,244 | GXKMZZBYPQJMAZ-ZYHUDNBSSA-N | 253.371 | 1.268 | 0 | 10 | CDAE | null | C[C@H](c1cnsc1)N1CCO[C@@]2(CCNC2)C1 | true | CC(C1CCCC1)C1CCCC2(CCCC2)C1 | c1nscc1CN1CCOC2(CCNC2)C1 | 253.371 | 68.2717 | 1.2684 | 5 | 1 |
CC[C@H](C)[C@H](N)C(=O)NCCc1nc(C)c(C(=O)O)s1 | 1,865,950,948 | SXRIOWJBRJFCRM-XVKPBYJWSA-N | 299.396 | 1.182 | 0 | 10 | CDAE | null | CC[C@H](C)[C@H](N)C(=O)NCCc1nc(C)c(C(=O)O)s1 | true | CCC(C)C(C)C(C)CCCC1CC(C)C(C(C)C)C1 | c1cscn1 | 299.396 | 77.9544 | 1.18182 | 5 | 3 |
CC[C@](CC1CC1)(C(=O)O)N1C[C@H]2CC[C@@H]2C1=O | 2,325,660,483 | XUYHVDGGKURLIB-SUNKGSAMSA-N | 251.326 | 1.888 | 0 | 10 | CDAE | null | CC[C@](CC1CC1)(C(=O)O)N1C[C@H]2CC[C@@H]2C1=O | true | CCC(CC1CC1)(C(C)C)C1CC2CCC2C1C | O=C1C2CCC2CN1CCC1CC1 | 251.326 | 65.9258 | 1.8883 | 2 | 1 |
CNC(=O)[C@@H](C)Oc1ccc2c(c1)OC(C)(C)C[C@@H]2O | 43,460,675 | QFPNJGYDJAFXLT-SKDRFNHKSA-N | 279.336 | 1.794 | 0 | 10 | CDAE | null | CNC(=O)[C@@H](C)Oc1ccc2c(c1)OC(C)(C)C[C@@H]2O | true | CCC(C)C(C)CC1CCC2C(C)CC(C)(C)CC2C1 | c1ccc2c(c1)CCCO2 | 279.336 | 74.8825 | 1.7944 | 4 | 2 |
CCn1ccc(C2(OCCN)CC3(CC(F)C3)C2)n1 | 2,276,132,360 | HSLIPIYIHKLZPB-UHFFFAOYSA-N | 267.348 | 1.986 | 0 | 10 | CDAE | null | CCn1ccc(C2(OCCN)CC3(CC(F)C3)C2)n1 | true | CCCCC1(C2CCC(CC)C2)CC2(CC(C)C2)C1 | c1cc(C2CC3(CCC3)C2)n[nH]1 | 267.348 | 70.3824 | 1.9857 | 4 | 1 |
CN(CCCC[C@](C)(N)CO)[C@@H]1CC[C@@]2(C)C[C@H]12 | 2,065,693,941 | VVSLNIKONROWAW-KBXIAJHMSA-N | 254.418 | 1.987 | 0 | 10 | CDAE | null | CN(CCCC[C@](C)(N)CO)[C@@H]1CC[C@@]2(C)C[C@H]12 | true | CCC(C)(C)CCCCC(C)C1CCC2(C)CC12 | C1CC2CC2C1 | 254.418 | 75.3952 | 1.9868 | 3 | 2 |
FC(F)c1cncc(NC[C@@H]2CNC3(CC3)CO2)c1 | 2,353,575,758 | NERFFQDWNZGTSA-LLVKDONJSA-N | 269.295 | 1.952 | 0 | 10 | CDAE | null | FC(F)c1cncc(NC[C@@H]2CNC3(CC3)CO2)c1 | true | CC(C)C1CCCC(CCC2CCC3(CC2)CC3)C1 | c1cncc(NCC2CNC3(CC3)CO2)c1 | 269.295 | 67.3914 | 1.9521 | 4 | 2 |
CN[C@@H](c1cc(C)nnc1C)C1(O)CC(C)(COC)C1 | 2,289,615,101 | DXEDEJWOWPOWRF-NFOMZHRRSA-N | 279.384 | 1.532 | 0 | 10 | CDAE | null | CN[C@@H](c1cc(C)nnc1C)C1(O)CC(C)(COC)C1 | true | CCCC1(C)CC(C)(C(CC)C2CC(C)CCC2C)C1 | c1cc(CC2CCC2)cnn1 | 279.384 | 77.4735 | 1.53154 | 5 | 2 |
C[C@H](c1nc2ccccc2s1)N(C)C(=O)CNC(N)=O | 351,298,370 | ANMOPBMLOOSSPR-MRVPVSSYSA-N | 292.364 | 1.484 | 0 | 10 | CDAE | null | C[C@H](c1nc2ccccc2s1)N(C)C(=O)CNC(N)=O | true | CC(C)CCC(C)C(C)C(C)C1CC2CCCCC2C1 | c1ccc2scnc2c1 | 292.364 | 78.3911 | 1.484 | 4 | 2 |
CCn1ccc(NC(=O)c2ccn3nccc3n2)n1 | 1,632,385,830 | LNZBNRHUZRKORB-UHFFFAOYSA-N | 256.269 | 1.198 | 0 | 10 | CDAE | null | CCn1ccc(NC(=O)c2ccn3nccc3n2)n1 | true | CCC1CCC(CC(C)C2CCC3CCCC3C2)C1 | O=C(Nc1cc[nH]n1)c1ccn2nccc2n1 | 256.269 | 68.8412 | 1.198 | 6 | 1 |
CC[C@H](C)[C@H](NC(=O)C[C@@H](N)C1CCC1)C(=O)OC | 2,088,682,641 | BCARHNCYERTKGA-NDMJEZRESA-N | 270.373 | 1.208 | 0 | 10 | CDAE | null | CC[C@H](C)[C@H](NC(=O)C[C@@H](N)C1CCC1)C(=O)OC | true | CCC(C)C(CC(C)CC(C)C1CCC1)C(C)CC | C1CCC1 | 270.373 | 73.3351 | 1.2078 | 4 | 2 |
COC1(C)CCN(CC2CC(CO)(NC(C)C)C2)CC1 | 2,167,799,377 | ZUZUHDMHZLMXIB-UHFFFAOYSA-N | 284.444 | 1.626 | 0 | 10 | CDAE | null | COC1(C)CCN(CC2CC(CO)(NC(C)C)C2)CC1 | true | CCC1(C)CCC(CC2CC(CC)(CC(C)C)C2)CC1 | C1CCN(CC2CCC2)CC1 | 284.444 | 81.9005 | 1.6264 | 4 | 2 |
N=c1nc(C(=O)NC[C@H]2CCCCC23CC3)cc[nH]1 | 2,117,067,019 | CNQHOHFVYDLRHM-SNVBAGLBSA-N | 260.341 | 1.589 | 0 | 10 | CDAE | null | N=c1nc(C(=O)NC[C@H]2CCCCC23CC3)cc[nH]1 | true | CC1CCCC(C(C)CCC2CCCCC23CC3)C1 | N=c1nc(C(=O)NCC2CCCCC23CC3)cc[nH]1 | 260.341 | 70.4006 | 1.58937 | 3 | 3 |
C[C@@H]1C(C)(C)C[C@@]1(NC[C@@]1(O)CCSC1)C(=O)O | 2,324,922,525 | XKOHEACFLUCAJR-ICCXJUOJSA-N | 273.398 | 1.333 | 0 | 10 | CDAE | null | C[C@@H]1C(C)(C)C[C@@]1(NC[C@@]1(O)CCSC1)C(=O)O | true | CC(C)C1(CCC2(C)CCCC2)CC(C)(C)C1C | C1CC(NCC2CCSC2)C1 | 273.398 | 72.8233 | 1.3334 | 4 | 3 |
COc1cccc(C(=O)N2C[C@@H](CO)[C@@H](C)C2)c1F | 708,713,662 | FDLWGHLQTNJGOO-UWVGGRQHSA-N | 267.3 | 1.535 | 0 | 10 | CDAE | null | COc1cccc(C(=O)N2C[C@@H](CO)[C@@H](C)C2)c1F | true | CCC1CC(C(C)C2CCCC(CC)C2C)CC1C | O=C(c1ccccc1)N1CCCC1 | 267.3 | 68.5953 | 1.5347 | 3 | 1 |
O=C(C[C@@H]1CC12CC2)N1C[C@H]2[C@H]3CC[C@@H](CN3)[C@H]2C1 | 2,142,603,237 | PKXWBXALRXNBTO-RYMFRWLXSA-N | 260.381 | 1.633 | 0 | 10 | CDAE | null | O=C(C[C@@H]1CC12CC2)N1C[C@@H]2[C@H]3CC[C@@H](NC3)[C@@H]2C1 | false | CC(CC1CC12CC2)C1CC2C3CCC(CC3)C2C1 | O=C(CC1CC12CC2)N1CC2C3CCC(NC3)C2C1 | 260.381 | 72.4657 | 1.633 | 2 | 1 |
CCNc1nc(NCCN(C)C2CC2)nc(OCC)n1 | 149,538,377 | HIQGLVVOTBOMEE-UHFFFAOYSA-N | 280.376 | 1.208 | 0 | 10 | CDAE | null | CCNc1nc(NCCN(C)C2CC2)nc(OCC)n1 | true | CCCC1CC(CCC)CC(CCCC(C)C2CC2)C1 | c1ncnc(NCCNC2CC2)n1 | 280.376 | 79.3014 | 1.2082 | 7 | 2 |
C[C@@H]1O[C@H](C)C[C@@H]1N(C)C[C@H](O)COC1CCOCC1 | 2,143,441,329 | HYCUFWCQKFMYQM-OSFYFWSMSA-N | 287.4 | 1.041 | 0 | 10 | CDAE | null | C[C@@H]1C[C@H](N(C)C[C@H](O)COC2CCOCC2)[C@H](C)O1 | false | CC(CCC1CCCCC1)CC(C)C1CC(C)CC1C | C(CNC1CCOC1)COC1CCOCC1 | 287.4 | 76.8438 | 1.0406 | 5 | 1 |
CCNC[C@H](C)C(=O)N1CC2(CCCC2)C[C@@H]1C(=O)O | 1,912,444,859 | DPEPLKNOYZTRPE-NWDGAFQWSA-N | 282.384 | 1.478 | 0 | 10 | CDAE | null | CCNC[C@H](C)C(=O)N1CC2(CCCC2)C[C@@H]1C(=O)O | true | CCCCC(C)C(C)C1CC2(CCCC2)CC1C(C)C | C1CCC2(C1)CCNC2 | 282.384 | 76.3625 | 1.4779 | 3 | 2 |
CN(C[C@@H]1CCCSC1)C(=O)[C@H](N)C1CCC1 | 718,295,232 | VQIXWHLWTBHYCU-CMPLNLGQSA-N | 256.415 | 1.715 | 0 | 10 | CDAE | null | CN(C[C@@H]1CCCSC1)C(=O)[C@H](N)C1CCC1 | true | CC(CC1CCCCC1)C(C)C(C)C1CCC1 | O=C(CC1CCC1)NCC1CCCSC1 | 256.415 | 73.0024 | 1.7154 | 3 | 1 |
C[C@H](CF)N(C)C(=O)c1cc(Br)n[nH]1 | 2,241,703,988 | DOVBBPOVLWRYCO-RXMQYKEDSA-N | 264.098 | 1.602 | 0 | 10 | CDAE | null | C[C@H](CF)N(C)C(=O)c1cc(Br)n[nH]1 | true | CCC(C)C(C)C(C)C1CCC(C)C1 | c1cn[nH]c1 | 264.098 | 53.8182 | 1.6022 | 2 | 1 |
CC[C@H]([C@@H](C)CN(C)C)N(C)C[C@](C)(COC)OC | 2,273,140,873 | GHICTXLSNVLRBW-RRFJBIMHSA-N | 274.449 | 1.946 | 0 | 10 | CDAE | null | CC[C@H]([C@@H](C)CN(C)C)N(C)C[C@](C)(COC)OC | true | CCCC(C)(CC)CC(C)C(CC)C(C)CC(C)C | 274.449 | 81.717 | 1.946 | 4 | 0 | |
CCOCc1nc(Cl)cc(N[C@@]23CNC[C@H]2C3)n1 | 2,223,002,591 | MPELTCOVGSEYCH-PELKAZGASA-N | 268.748 | 1.44 | 0 | 10 | CDAE | null | CCOCc1nc(Cl)cc(N[C@@]23CNC[C@H]2C3)n1 | true | CCCCC1CC(C)CC(CC23CCCC2C3)C1 | c1cc(NC23CNCC2C3)ncn1 | 268.748 | 69.7024 | 1.4403 | 5 | 2 |
N[C@@H]1C[C@H]2C[C@@H]1C[C@]2(Sc1ncco1)C(=O)O | 2,307,038,452 | JQSICVZHGXAQKN-KCGFPETGSA-N | 254.311 | 1.347 | 0 | 10 | CDAE | null | N[C@@H]1C[C@H]2C[C@@H]1C[C@]2(Sc1ncco1)C(=O)O | true | CC1CC2CC1CC2(CC1CCCC1)C(C)C | c1coc(SC2CC3CCC2C3)n1 | 254.311 | 61.5332 | 1.3473 | 5 | 2 |
CC(C)N(CC(C)(C)O)C(=O)c1ccnc(F)c1 | 691,057,214 | JAXFMXSBHFGDIZ-UHFFFAOYSA-N | 254.305 | 1.842 | 0 | 10 | CDAE | null | CC(C)N(CC(C)(C)O)C(=O)c1ccnc(F)c1 | true | CC1CCCC(C(C)C(CC(C)(C)C)C(C)C)C1 | c1ccncc1 | 254.305 | 66.6653 | 1.8422 | 3 | 1 |
COc1nc(CN2CCc3c(nnn3C)C2)sc1C | 2,208,552,137 | KDEDPNQBGHAYBT-UHFFFAOYSA-N | 279.369 | 1.147 | 0 | 10 | CDAE | null | COc1nc(CN2CCc3c(nnn3C)C2)sc1C | true | CCC1CC(CC2CCC3C(C)CCC3C2)CC1C | c1csc(CN2CCc3[nH]nnc3C2)n1 | 279.369 | 72.224 | 1.14692 | 7 | 0 |
NC[C@@](O)(CF)C(=O)c1cscc1Br | 2,241,273,438 | SGGYDOWELBLRHO-QMMMGPOBSA-N | 282.134 | 1.353 | 0 | 10 | CDAE | null | NC[C@@](O)(CF)C(=O)c1cscc1Br | true | CCC(C)(CC)C(C)C1CCCC1C | c1ccsc1 | 282.134 | 56.3287 | 1.3526 | 4 | 2 |
N[C@@H]1CCN(C(=O)C2CC3(CCCO3)C2)[C@H]2CC[C@@H]21 | 2,133,746,070 | RZJBGADBEMWOKW-UNOFRPGUSA-N | 264.369 | 1.284 | 0 | 10 | CDAE | null | N[C@@H]1CCN(C(=O)C2CC3(CCCO3)C2)[C@H]2CC[C@H]12 | false | CC1CCC(C(C)C2CC3(CCCC3)C2)C2CCC12 | O=C(C1CC2(CCCO2)C1)N1CCCC2CCC21 | 264.369 | 71.4584 | 1.2838 | 3 | 1 |
O[C@@]12CCN(c3ccc4nnc(C(F)F)n4n3)C[C@@H]1C2 | 664,421,887 | HAPSLXRALVTEFA-JVXZTZIISA-N | 281.266 | 1.023 | 0 | 10 | CDAE | null | O[C@@]12CCN(c3ccc4nnc(C(F)F)n4n3)C[C@@H]1C2 | true | CC(C)C1CCC2CCC(C3CCC4(C)CC4C3)CC21 | c1cc2nncn2nc1N1CCC2CC2C1 | 281.266 | 65.6258 | 1.023 | 6 | 1 |
CN(Cc1nnn(C)n1)[C@H]1CCO[C@H](C(C)(C)C)C1 | 2,126,603,082 | WJZGTTIRWRDBRE-QWRGUYRKSA-N | 267.377 | 1.236 | 0 | 10 | CDAE | null | CN(Cc1nnn(C)n1)[C@H]1CCO[C@H](C(C)(C)C)C1 | true | CC1CCC(CC(C)C2CCCC(C(C)(C)C)C2)C1 | C1CC(NCc2nn[nH]n2)CCO1 | 267.377 | 72.482 | 1.2356 | 6 | 0 |
CCc1nc(O)cc(N2CCC3(CC(NC)C3)C2)n1 | 1,917,317,213 | UCQVYDQDIRDLRQ-UHFFFAOYSA-N | 262.357 | 1.323 | 0 | 10 | CDAE | null | CCc1nc(O)cc(N2CCC3(CC(NC)C3)C2)n1 | true | CCC1CC(C)CC(C2CCC3(CC(CC)C3)C2)C1 | c1cc(N2CCC3(CCC3)C2)ncn1 | 262.357 | 74.4195 | 1.3229 | 5 | 2 |
O=C(O)[C@@]1(NCCc2ccco2)CCN(C2CC2)C1 | 2,347,180,050 | RTHGUISOWXJRDQ-CQSZACIVSA-N | 264.325 | 1.103 | 0 | 10 | CDAE | null | O=C(O)[C@@]1(NCCc2ccco2)CCN(C2CC2)C1 | true | CC(C)C1(CCCC2CCCC2)CCC(C2CC2)C1 | c1coc(CCNC2CCN(C3CC3)C2)c1 | 264.325 | 69.9935 | 1.1032 | 4 | 2 |
CC1(C)CC(C)(C(=O)N2CCN[C@@H]3COC[C@@H]32)C1 | 2,068,828,821 | BREHTXKSMBZNRC-MNOVXSKESA-N | 252.358 | 1.012 | 0 | 10 | CDAE | null | CC1(C)CC(C)(C(=O)N2CCN[C@@H]3COC[C@@H]32)C1 | true | CC(C1CCCC2CCCC21)C1(C)CC(C)(C)C1 | O=C(C1CCC1)N1CCNC2COCC21 | 252.358 | 69.2327 | 1.0119 | 3 | 1 |
CCNC1CCC(N2CCN(C)[C@H]3CC[C@@H]32)CC1 | 2,049,378,306 | CFOWSWYFSINOHJ-WUCCLRPBSA-N | 251.418 | 1.686 | 0 | 10 | CDAE | null | CCNC1CCC(N2CCN(C)[C@H]3CC[C@@H]32)CC1 | true | CCCC1CCC(C2CCC(C)C3CCC32)CC1 | C1CCC(N2CCNC3CCC32)CC1 | 251.418 | 75.8667 | 1.6855 | 3 | 1 |
CCCN(c1cc(C(F)F)[nH]c(=N)n1)[C@@H]1CCOC1 | 1,893,892,622 | KJLWWSFAHMGKKQ-MRVPVSSYSA-N | 272.299 | 1.832 | 0 | 10 | CDAE | null | CCCN(c1cc(C(F)F)[nH]c(=N)n1)[C@@H]1CCOC1 | true | CCCC(C1CCCC1)C1CC(C)CC(C(C)C)C1 | N=c1nc(NC2CCOC2)cc[nH]1 | 272.299 | 66.2604 | 1.83207 | 4 | 2 |
CCN(C)C[C@@H](O)CN[C@H]1CCC2(CCOCC2)C1 | 2,103,505,874 | NVRIOLAEDKEVHH-KBPBESRZSA-N | 270.417 | 1.238 | 0 | 10 | CDAE | null | CCN(C)C[C@@H](O)CN[C@H]1CCC2(CCOCC2)C1 | true | CCC(C)CC(C)CCC1CCC2(CCCCC2)C1 | C1CCC2(C1)CCOCC2 | 270.417 | 77.3055 | 1.2379 | 4 | 2 |
CN1CCC(N[C@](C)(C(=O)O)C2CCCC2)CC1 | 2,323,997,826 | NAOZMATXNVMIQZ-AWEZNQCLSA-N | 254.374 | 1.704 | 0 | 10 | CDAE | null | CN1CCC(N[C@](C)(C(=O)O)C2CCCC2)CC1 | true | CC1CCC(CC(C)(C(C)C)C2CCCC2)CC1 | C1CCC(CNC2CCNCC2)C1 | 254.374 | 71.6535 | 1.7037 | 3 | 2 |
CN[C@@](C)(c1nc(C)c(C)s1)[C@H]1CCS(=O)(=O)C1 | 2,029,453,211 | VGEZQODKTFRTMV-CMPLNLGQSA-N | 288.438 | 1.629 | 0 | 10 | CDAE | null | CN[C@@](C)(c1nc(C)c(C)s1)[C@H]1CCS(=O)(=O)C1 | true | CCC(C)(C1CC(C)C(C)C1)C1CCC(C)(C)C1 | O=S1(=O)CCC(Cc2nccs2)C1 | 288.438 | 74.7605 | 1.62924 | 5 | 1 |
CO[C@@H]1CC(N(C)C[C@H](N)C2(Cl)CC2)C[C@H]1OC | 2,085,570,828 | VJASUFSPFZOSGW-UTUOFQBUSA-N | 276.808 | 1.209 | 0 | 10 | CDAE | null | CO[C@@H]1CC(N(C)C[C@H](N)C2(Cl)CC2)C[C@H]1OC | true | CCC1CC(C(C)CC(C)C2(C)CC2)CC1CC | C1CCC(NCCC2CC2)C1 | 276.808 | 73.0394 | 1.2093 | 4 | 1 |
Cc1nc([C@](C)(OCCC(=O)O)c2cscn2)nn1C | 2,292,083,564 | WFTIWPMDMXEICS-GFCCVEGCSA-N | 296.352 | 1.335 | 0 | 10 | CDAE | null | Cc1nc([C@](C)(OCCC(=O)O)c2cscn2)nn1C | true | CC(C)CCCC(C)(C1CCCC1)C1CC(C)C(C)C1 | c1nc(Cc2cscn2)n[nH]1 | 296.352 | 72.5128 | 1.33482 | 7 | 1 |
CCc1nnc(C[C@@H](NN)[C@H]2CCCCS2)n1C | 698,516,024 | IXWOXBUBZZQTMU-NXEZZACHSA-N | 269.418 | 1.038 | 0 | 10 | CDAE | null | CCc1nnc(C[C@@H](NN)[C@H]2CCCCS2)n1C | true | CCC(CC1CCC(CC)C1C)C1CCCCC1 | c1nnc(CCC2CCCCS2)[nH]1 | 269.418 | 75.2931 | 1.0376 | 6 | 2 |
NCc1ccc(S(=O)(=O)NC[C@H]2C[C@@H]3CC[C@H]2C3)o1 | 2,334,324,738 | BBMDDTMGHZMBTB-OUAUKWLOSA-N | 284.381 | 1.453 | 0 | 10 | CDAE | null | NCc1ccc(S(=O)(=O)NC[C@H]2C[C@@H]3CC[C@H]2C3)o1 | true | CCC1CCC(C(C)(C)CCC2CC3CCC2C3)C1 | O=S(=O)(NCC1CC2CCC1C2)c1ccco1 | 284.381 | 70.7259 | 1.4528 | 4 | 2 |
CC(C)[C@](C)(O)CNC(=O)C[C@H]1CCC[C@@H](N)C1 | 2,050,256,532 | PFDYXXDSLMREHK-OUCADQQQSA-N | 256.39 | 1.417 | 0 | 10 | CDAE | null | CC(C)[C@](C)(O)CNC(=O)C[C@H]1CCC[C@@H](N)C1 | true | CC1CCCC(CC(C)CCC(C)(C)C(C)C)C1 | C1CCCCC1 | 256.39 | 73.0219 | 1.4172 | 3 | 3 |
C[C@@H]1CN(C(=O)N=S2(=O)CCCCC2)CCN1 | 1,997,783,086 | QYWSPKOROJLQBM-SNVBAGLBSA-N | 259.375 | 1.052 | 0 | 10 | CDAE | null | C[C@@H]1CN(C(=O)N=S2(=O)CCCCC2)CCN1 | true | CC1CCCC(C(C)CC2(C)CCCCC2)C1 | O=C(N=S1(=O)CCCCC1)N1CCNCC1 | 259.375 | 68.5891 | 1.052 | 3 | 1 |
CCN[C@@H](CN1CCOCCC1=O)[C@H]1CC12CCC2 | 2,268,408,533 | BQQHFRFIMUWQFV-OLZOCXBDSA-N | 266.385 | 1.404 | 0 | 10 | CDAE | null | CCN[C@@H](CN1CCOCCC1=O)[C@H]1CC12CCC2 | true | CCCC(CC1CCCCCC1C)C1CC12CCC2 | O=C1CCOCCN1CCC1CC12CCC2 | 266.385 | 73.8717 | 1.4036 | 3 | 1 |
CC1(C)OC[C@H](CNC(=O)N[C@@H]2C[C@H]3[C@@H](C2)C3(F)F)O1 | 1,773,104,759 | OHUIRIYFIJUWAE-QEYWKRMJSA-N | 290.31 | 1.481 | 0 | 10 | CDAE | null | CC1(C)OC[C@H](CNC(=O)N[C@H]2C[C@@H]3[C@H](C2)C3(F)F)O1 | false | CC(CCC1CCC(C)(C)C1)CC1CC2C(C1)C2(C)C | O=C(NCC1COCO1)NC1CC2CC2C1 | 290.31 | 66.3874 | 1.4808 | 3 | 2 |
Cc1nnccc1C(=O)N1CCNCCC12CCC2 | 713,147,940 | GBJDDOXOWNCJGS-UHFFFAOYSA-N | 260.341 | 1.143 | 0 | 10 | CDAE | null | Cc1nnccc1C(=O)N1CCNCCC12CCC2 | true | CC1CCCCC1C(C)C1CCCCCC12CCC2 | O=C(c1ccnnc1)N1CCNCCC12CCC2 | 260.341 | 71.8742 | 1.14322 | 4 | 1 |
CCn1nncc1CN(C)C[C@H]1CCCC[C@@]1(C)N | 2,100,244,448 | VADDZNBGIPNMIE-TZMCWYRMSA-N | 265.405 | 1.637 | 0 | 10 | CDAE | null | CCn1nncc1CN(C)C[C@H]1CCCC[C@@]1(C)N | true | CCC1CCCC1CC(C)CC1CCCCC1(C)C | c1nn[nH]c1CNCC1CCCCC1 | 265.405 | 76.5804 | 1.6374 | 5 | 1 |
CO[C@@H](C)CCNC(=O)N1C2CCC1(C(=O)O)CC2 | 2,087,267,859 | TZDZXSMYJJEFJP-JBLZRFIASA-N | 270.329 | 1.203 | 0 | 10 | CDAE | null | CO[C@@H](C)CCNC(=O)N1C2CCC1(C(=O)O)CC2 | true | CCC(C)CCCC(C)C1C2CCC1(C(C)C)CC2 | C1CC2CCC1N2 | 270.329 | 68.9485 | 1.2026 | 3 | 2 |
CN[C@H](CO[C@H]1C[C@H](n2cncn2)C1)[C@H]1CC1(F)F | 2,352,297,996 | ZNZIJRSSZXNUHB-GWOFURMSSA-N | 272.299 | 1.241 | 0 | 10 | CDAE | null | CN[C@H](CO[C@H]1C[C@H](n2cncn2)C1)[C@H]1CC1(F)F | true | CCC(CCC1CC(C2CCCC2)C1)C1CC1(C)C | c1ncn(C2CC(OCCC3CC3)C2)n1 | 272.299 | 63.9347 | 1.2414 | 5 | 1 |
C[C@H](N)c1c(Cl)cccc1N1CC[C@H]2C[C@H]1[C@H](O)[C@@H]2O | 2,199,523,190 | SBQHVIVKNMBGAR-KAYFUFPZSA-N | 296.798 | 1.68 | 0 | 10 | CDAE | null | C[C@H](N)c1c(Cl)cccc1N1CC[C@H]2C[C@H]1[C@H](O)[C@@H]2O | true | CC(C)C1C(C)CCCC1C1CCC2CC1C(C)C2C | c1ccc(N2CCC3CCC2C3)cc1 | 296.798 | 79.926 | 1.6801 | 4 | 3 |
C[C@H](CC(N)=S)NC(=O)c1ccc2c(c1)OCO2 | 50,390,252 | QVDWORVFVJUVHL-SSDOTTSWSA-N | 266.322 | 1.21 | 0 | 10 | CDAE | null | C[C@H](CC(N)=S)NC(=O)c1ccc2c(c1)OCO2 | true | CC(C)CC(C)CC(C)C1CCC2CCCC2C1 | c1ccc2c(c1)OCO2 | 266.322 | 70.8956 | 1.2098 | 4 | 2 |
O=C(O)CC[C@H]1C[C@@H](NC(=O)N2C[C@@H]3C[C@H]3C2)C1 | 1,968,168,706 | ZTSNXZDEYBJBCA-XWLWVQCSSA-N | 252.314 | 1.291 | 0 | 10 | CDAE | null | O=C(O)CC[C@H]1C[C@@H](NC(=O)N2C[C@@H]3C[C@H]3C2)C1 | true | CC(C)CCC1CC(CC(C)C2CC3CC3C2)C1 | O=C(NC1CCC1)N1CC2CC2C1 | 252.314 | 65.0835 | 1.2911 | 2 | 2 |
C[C@@H]1[C@H](Sc2ccncn2)CC[C@@]1(CO)NC1CC1 | 2,122,625,287 | JVHZXMNGCLLQBM-QKCSRTOESA-N | 279.409 | 1.85 | 0 | 10 | CDAE | null | C[C@@H]1[C@H](Sc2ccncn2)CC[C@@]1(CO)NC1CC1 | true | CCC1(CC2CC2)CCC(CC2CCCCC2)C1C | c1cc(SC2CCC(NC3CC3)C2)ncn1 | 279.409 | 76.0495 | 1.8503 | 5 | 2 |
CNCC[S@](C)(=O)=Nc1ncnc2ccc(N)cc12 | 1,876,335,551 | PAYRCLLMWFFYPE-IBGZPJMESA-N | 279.369 | 1.161 | 0 | 10 | CDAE | null | CNCC[S@](C)(=O)=Nc1ncnc2ccc(N)cc12 | true | CCCCC(C)(C)CC1CCCC2CCC(C)CC21 | c1ccc2ncncc2c1 | 279.369 | 78.8985 | 1.1607 | 6 | 2 |
FC12COC(COC[C@@H]3CC34CCNCC4)(C1)C2 | 2,327,822,184 | UIKFUMFNRDADOR-XGNXJENSSA-N | 255.333 | 1.664 | 0 | 10 | CDAE | null | FC12COC(COC[C@@H]3CC34CCNCC4)(C1)C2 | true | CC12CCC(CCCC3CC34CCCCC4)(C1)C2 | C1CC2(CCN1)CC2COCC12CC(CO1)C2 | 255.333 | 65.2187 | 1.6638 | 3 | 1 |
Cc1ncccc1[C@H](N)C1(O)CC(n2ccnc2)C1 | 2,125,746,398 | KCBCDPKRTJTBAJ-QRMWWUJWSA-N | 258.325 | 1.353 | 0 | 10 | CDAE | null | Cc1ncccc1[C@H](N)C1(O)CC(n2ccnc2)C1 | true | CC1CCCCC1C(C)C1(C)CC(C2CCCC2)C1 | c1cncc(CC2CC(n3ccnc3)C2)c1 | 258.325 | 71.3502 | 1.35252 | 5 | 2 |
COC[C@@H]1CN([C@@H](c2ccco2)[C@H](C)N)C[C@@H]1COC | 2,150,695,236 | MOOKOFXSSAENLQ-RMRHIDDWSA-N | 282.384 | 1.509 | 0 | 10 | CDAE | null | COC[C@@H]1CN([C@@H](c2ccco2)[C@H](C)N)C[C@@H]1COC | true | CCCC1CC(C(C(C)C)C2CCCC2)CC1CCC | c1coc(CN2CCCC2)c1 | 282.384 | 77.4034 | 1.5087 | 5 | 1 |
CCN[C@H](C[C@@H]1[C@@H](C)C1(F)F)[C@H](O)[C@@H](C)OC | 1,946,367,376 | WNUIWPHYGIPZTC-ISUQUUIWSA-N | 251.317 | 1.652 | 0 | 10 | CDAE | null | CCN[C@H](C[C@@H]1[C@@H](C)C1(F)F)[C@H](O)[C@@H](C)OC | true | CCCC(CC1C(C)C1(C)C)C(C)C(C)CC | C1CC1 | 251.317 | 62.1605 | 1.6516 | 3 | 2 |
CN(C(=O)N[C@]12CCC[C@@H]1CC2)[C@H]1COC[C@H]1C(=O)O | 2,289,013,611 | AJIDTLBQTNCUNV-PUHVVEEASA-N | 282.34 | 1.06 | 0 | 10 | CDAE | null | CN(C(=O)N[C@]12CCC[C@@H]1CC2)[C@H]1COC[C@H]1C(=O)O | true | CC(C)C1CCCC1C(C)C(C)CC12CCCC1CC2 | O=C(NC1CCOC1)NC12CCCC1CC2 | 282.34 | 71.3335 | 1.0601 | 3 | 2 |
COC(=O)c1cc(N2C[C@H]3C[C@H]2[C@H]3CO)cc(C)c1N | 2,203,129,518 | YKQRHRZSTPVNMK-ICCXJUOJSA-N | 276.336 | 1.181 | 0 | 10 | CDAE | null | COC(=O)c1cc(N2C[C@H]3C[C@H]2[C@H]3CO)cc(C)c1N | true | CCC(C)C1CC(C2CC3CC2C3CC)CC(C)C1C | c1ccc(N2CC3CC2C3)cc1 | 276.336 | 76.7477 | 1.18082 | 5 | 2 |
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