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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1COC[C@H](c2nc3c(s2)[C@@H]2[C@H](C3)[C@H]3CC[C@H]2O3)N1 | 2,117,846,497 | PVJRCJUXWQLVMT-YNVCDSSISA-N | 278.377 | 1.621 | 0 | 10 | CDAE | null | C1COC[C@H](c2nc3c(s2)[C@@H]2[C@H](C3)[C@H]3CC[C@H]2O3)N1 | true | C1CCC(C2CC3CC4C5CCC(C5)C4C3C2)CC1 | C1COCC(c2nc3c(s2)C2C4CCC(O4)C2C3)N1 | 278.377 | 71.5067 | 1.6211 | 5 | 1 |
COC[C@]1(C)CCN([C@]2(CN)CCN(C)[C@H](C)[C@H]2C)C1 | 2,193,640,864 | XQYCVUCWAUOKKR-FPCVCCKLSA-N | 283.46 | 1.402 | 0 | 10 | CDAE | null | COC[C@]1(C)CCN([C@]2(CN)CCN(C)[C@H](C)[C@H]2C)C1 | true | CCCC1(C)CCC(C2(CC)CCC(C)C(C)C2C)C1 | C1CCN(C2CCNCC2)C1 | 283.46 | 83.8314 | 1.4024 | 4 | 1 |
CO[C@@H]1C[C@@H](CO)N(c2sc(C=O)c(C)c2C)C1 | 2,254,667,620 | UUEQGUKMYMFANI-WDEREUQCSA-N | 269.366 | 1.763 | 0 | 10 | CDAE | null | CO[C@@H]1C[C@@H](CO)N(c2sc(C=O)c(C)c2C)C1 | true | CCC1CC(CC)C(C2CC(CC)C(C)C2C)C1 | c1csc(N2CCCC2)c1 | 269.366 | 72.8143 | 1.76344 | 5 | 1 |
CC(C)(C)CS(=O)(=O)N[C@@H]1CC[C@@H](N)C1(C)C | 2,026,157,285 | UKNGEHVUSIZITJ-NXEZZACHSA-N | 262.419 | 1.468 | 0 | 10 | CDAE | null | CC(C)(C)CS(=O)(=O)N[C@@H]1CC[C@@H](N)C1(C)C | true | CC1CCC(CC(C)(C)CC(C)(C)C)C1(C)C | C1CCCC1 | 262.419 | 71.1559 | 1.4678 | 3 | 2 |
COc1ccccc1[C@@H](C[C@@H]1CCS(=O)(=O)C1)NN | 97,689,501 | LKZVFDPCOYXUPW-CMPLNLGQSA-N | 284.381 | 1.024 | 0 | 10 | CDAE | null | COc1ccccc1[C@@H](C[C@@H]1CCS(=O)(=O)C1)NN | true | CCC1CCCCC1C(CC)CC1CCC(C)(C)C1 | O=S1(=O)CCC(CCc2ccccc2)C1 | 284.381 | 74.4359 | 1.0244 | 5 | 2 |
CCNC[C@@H](O)c1cc(NC(C)=O)ccc1OC | 96,890,693 | BZJNJIFJTFJFPF-GFCCVEGCSA-N | 252.314 | 1.297 | 0 | 10 | CDAE | null | CCNC[C@@H](O)c1cc(NC(C)=O)ccc1OC | true | CCCCC(C)C1CC(CC(C)C)CCC1CC | c1ccccc1 | 252.314 | 70.8012 | 1.2965 | 4 | 3 |
CO[C@H]1C[C@@H]2C[C@](OC[C@@H]3CCOC3)(C(=O)O)C[C@H]12 | 2,333,939,784 | PYJJVUQIAURXLX-VXUPGSCNSA-N | 270.325 | 1.308 | 0 | 10 | CDAE | null | CO[C@H]1C[C@@H]2C[C@](OC[C@@H]3CCOC3)(C(=O)O)C[C@@H]21 | false | CCC1CC2CC(CCC3CCCC3)(C(C)C)CC12 | C1CC(COC2CC3CCC3C2)CO1 | 270.325 | 66.8728 | 1.3078 | 4 | 1 |
O=C(N[C@H](CCF)C(=O)O)N[C@@]12CCCC[C@@H]1OCC2 | 2,177,577,377 | JPJMGHVRMSMAKL-GBIKHYSHSA-N | 288.319 | 1.2 | 0 | 10 | CDAE | null | O=C(N[C@H](CCF)C(=O)O)N[C@@]12CCCC[C@@H]1OCC2 | true | CCCC(CC(C)CC12CCCCC1CCC2)C(C)C | C1CCC2OCCC2C1 | 288.319 | 69.2392 | 1.2001 | 3 | 3 |
C[C@H]1CC2CC(C(=O)N3CC[C@@](C)(CN)C3)(C2)O1 | 2,319,567,113 | JQRZLYRARAGYIB-AKXGODRKSA-N | 252.358 | 1.141 | 0 | 10 | CDAE | null | C[C@H]1CC2CC(C(=O)N3CC[C@@](C)(CN)C3)(C2)O1 | true | CCC1(C)CCC(C(C)C23CC(C)CC(C2)C3)C1 | O=C(N1CCCC1)C12CC(CCO1)C2 | 252.358 | 68.9774 | 1.1413 | 3 | 1 |
Cc1cc(C(=O)[C@]2(O)C[C@@H]3[C@H]4CC[C@@H](O4)[C@@H]32)cc(C)n1 | 2,239,074,428 | UMVIXBMQLKYHBI-PAURTPPISA-N | 273.332 | 1.81 | 0 | 10 | CDAE | null | Cc1cc(C(=O)[C@]2(O)C[C@H]3[C@@H]2[C@H]2CC[C@H]3O2)cc(C)n1 | false | CC1CC(C)CC(C(C)C2(C)CC3C4CCC(C4)C32)C1 | O=C(c1ccncc1)C1CC2C3CCC(O3)C12 | 273.332 | 72.4833 | 1.80954 | 4 | 1 |
CN[C@H](C)c1ccc(CNC(=O)[C@@H]2CCCO2)cc1 | 2,130,977,465 | GWHFTFUWZNWCOE-RISCZKNCSA-N | 262.353 | 1.762 | 0 | 10 | CDAE | null | CN[C@H](C)c1ccc(CNC(=O)[C@@H]2CCCO2)cc1 | true | CCC(C)C1CCC(CCC(C)C2CCCC2)CC1 | O=C(NCc1ccccc1)C1CCCO1 | 262.353 | 74.7374 | 1.7622 | 3 | 2 |
Cn1ccc(CN[C@](C)(C(=O)O)C2CC(C)(C)C2)n1 | 2,348,234,268 | WBTBIALNUPQRFV-AWEZNQCLSA-N | 265.357 | 1.789 | 0 | 10 | CDAE | null | Cn1ccc(CN[C@](C)(C(=O)O)C2CC(C)(C)C2)n1 | true | CC1CCC(CCC(C)(C(C)C)C2CC(C)(C)C2)C1 | c1cc(CNCC2CCC2)n[nH]1 | 265.357 | 72.5935 | 1.7892 | 4 | 2 |
C[C@H]1CO[C@H](CN(C)CC(=O)NC2CCCCC2)C1 | 1,883,740,138 | CTEFGZYKLMATBW-OCCSQVGLSA-N | 268.401 | 1.792 | 0 | 10 | CDAE | null | C[C@H]1CO[C@H](CN(C)CC(=O)NC2CCCCC2)C1 | true | CC(CC(C)CC1CCC(C)C1)CC1CCCCC1 | O=C(CNCC1CCCO1)NC1CCCCC1 | 268.401 | 76.0337 | 1.7921 | 3 | 1 |
NC[C@@]1([C@@]2(O)C[C@@H]3[C@H]4CC[C@@H](O4)[C@@H]3C2)CCCOCC1 | 2,174,474,779 | AGBAFDCWCUWPJI-GEONZQJFSA-N | 281.396 | 1.451 | 0 | 10 | CDAE | null | NC[C@@]1([C@]2(O)C[C@@H]3[C@H](C2)[C@H]2CC[C@H]3O2)CCCOCC1 | false | CCC1(C2(C)CC3C4CCC(C4)C3C2)CCCCCC1 | C1COCCC(C2CC3C4CCC(O4)C3C2)C1 | 281.396 | 75.2162 | 1.4505 | 4 | 2 |
N[C@H]1CC[C@H](c2cn(Cc3cscn3)nn2)CC1 | 2,316,604,266 | HKLLSZAGNXPZMU-MGCOHNPYSA-N | 263.37 | 1.768 | 0 | 10 | CDAE | null | N[C@H]1CC[C@H](c2cn(Cc3cscn3)nn2)CC1 | true | CC1CCC(C2CCC(CC3CCCC3)C2)CC1 | c1nc(Cn2cc(C3CCCCC3)nn2)cs1 | 263.37 | 70.4224 | 1.7678 | 6 | 1 |
O=C(O)CCCC1CN(C(=O)NCC2C[C@H]3C[C@@H]3C2)C1 | 2,145,305,979 | CRLAUYXHWLJUBA-STQMWFEESA-N | 280.368 | 1.929 | 0 | 10 | CDAE | null | O=C(O)CCCC1CN(C(=O)NCC2C[C@H]3C[C@@H]3C2)C1 | true | CC(C)CCCC1CC(C(C)CCC2CC3CC3C2)C1 | O=C(NCC1CC2CC2C1)N1CCC1 | 280.368 | 74.2695 | 1.9288 | 2 | 2 |
CO[C@]1(C[S@](=N)(=O)C[C@@H]2CC23CC3)CCOC1 | 2,249,112,114 | ZYBBSOMGZKJPMR-GSDQYQHOSA-N | 259.371 | 1.639 | 0 | 10 | CDAE | null | CO[C@]1(C[S@](=N)(=O)C[C@@H]2CC23CC3)CCOC1 | true | CCC1(CC(C)(C)CC2CC23CC3)CCCC1 | N=S(=O)(CC1CCOC1)CC1CC12CC2 | 259.371 | 65.5461 | 1.63877 | 4 | 1 |
CCC[C@H](CCO)NC(=O)[C@@H]1C[C@@H]1C1CCOCC1 | 2,135,266,814 | CNQMYDBPMORLCY-MGPQQGTHSA-N | 269.385 | 1.716 | 0 | 10 | CDAE | null | CCC[C@H](CCO)NC(=O)[C@@H]1C[C@@H]1C1CCOCC1 | true | CCCC(CCC)CC(C)C1CC1C1CCCCC1 | C1CC(C2CC2)CCO1 | 269.385 | 73.6815 | 1.7164 | 3 | 2 |
COCC1(CN(C)C(=O)[C@]2(C)CCCCN2)CC1 | 2,074,608,323 | SPVHEEHAZFACHS-ZDUSSCGKSA-N | 254.374 | 1.404 | 0 | 10 | CDAE | null | COCC1(CN(C)C(=O)[C@]2(C)CCCCN2)CC1 | true | CCCC1(CC(C)C(C)C2(C)CCCCC2)CC1 | O=C(NCC1CC1)C1CCCCN1 | 254.374 | 71.4387 | 1.4036 | 3 | 1 |
Brc1cccnc1N1CCN[C@@H]2CC[C@H]21 | 1,960,947,990 | HZZAEADQSRIAPK-NXEZZACHSA-N | 268.158 | 1.785 | 0 | 10 | CDAE | null | Brc1cccnc1N1CCN[C@@H]2CC[C@H]21 | true | CC1CCCCC1C1CCCC2CCC21 | c1ccc(N2CCNC3CCC32)nc1 | 268.158 | 64.0957 | 1.7847 | 3 | 1 |
CNC(=O)[C@H](CC(C)C)N[C@@]1(C(=O)O)CC[C@H]1SC | 2,353,488,724 | SWIGDMAGKOLKIP-CWSCBRNRSA-N | 288.413 | 1.086 | 0 | 10 | CDAE | null | CNC(=O)[C@H](CC(C)C)N[C@@]1(C(=O)O)CC[C@H]1SC | true | CCC(C)C(CC(C)C)CC1(C(C)C)CCC1CC | C1CCC1 | 288.413 | 77.3492 | 1.0855 | 4 | 3 |
C[C@@H]1CC(O)([C@H](N)[C@@H]2CC[C@@H]3C[C@H]3C2)C[C@@H](C)N1C | 2,110,564,032 | MUJKXGVMRDHUBV-LWGJEFJTSA-N | 266.429 | 1.984 | 0 | 10 | CDAE | null | C[C@@H]1CC(O)([C@H](N)[C@@H]2CC[C@@H]3C[C@H]3C2)C[C@@H](C)N1C | true | CC1CC(C)(C(C)C2CCC3CC3C2)CC(C)C1C | C1CC(CC2CCC3CC3C2)CCN1 | 266.429 | 77.7842 | 1.9836 | 3 | 2 |
C[C@@H]1CCN(C(=O)[C@](C)(N)CC(F)(F)F)C[C@@H]1C(=O)O | 2,175,096,022 | IQRHUJAFSKBGNG-VHSKPIJISA-N | 296.289 | 1.225 | 0 | 10 | CDAE | null | C[C@@H]1CCN(C(=O)[C@](C)(N)CC(F)(F)F)C[C@@H]1C(=O)O | true | CC(C)C1CC(C(C)C(C)(C)CC(C)(C)C)CCC1C | C1CCNCC1 | 296.289 | 64.7512 | 1.2254 | 3 | 2 |
N[C@@H](CCOC[C@H]1COC2(CCC2)CO1)C(F)F | 2,316,256,654 | AHBORJQIJGFIPE-UWVGGRQHSA-N | 265.3 | 1.324 | 0 | 10 | CDAE | null | N[C@@H](CCOC[C@H]1COC2(CCC2)CO1)C(F)F | true | CC(C)C(C)CCCCC1CCC2(CCC2)CC1 | C1CC2(C1)COCCO2 | 265.3 | 61.6894 | 1.3236 | 4 | 1 |
CN[C@@](C)(CCCCOC[C@H](C)COC)C(=O)O | 2,085,922,651 | NNMWPVZZZJFXJS-YPMHNXCESA-N | 261.362 | 1.519 | 0 | 10 | CDAE | null | CN[C@@](C)(CCCCOC[C@H](C)COC)C(=O)O | true | CCCC(C)CCCCCCC(C)(CC)C(C)C | 261.362 | 70.8105 | 1.5185 | 4 | 2 | |
O=C(O)C1CC(O)(C(=O)C[C@H]2CC[C@H]2C(F)(F)F)C1 | 2,224,451,758 | BLELFEPLTJEQBW-UXLMVSNSSA-N | 280.242 | 1.76 | 0 | 10 | CDAE | null | O=C(O)C1CC(O)(C(=O)C[C@H]2CC[C@H]2C(F)(F)F)C1 | true | CC(C)C1CC(C)(C(C)CC2CCC2C(C)(C)C)C1 | O=C(CC1CCC1)C1CCC1 | 280.242 | 57.2026 | 1.7598 | 3 | 2 |
CC1(C)CCNC[C@@H]1CNC[C@@H]1[C@H]2CCCO[C@@H]12 | 2,056,395,287 | AZYIJLHKFBLKFJ-AAVRWANBSA-N | 252.402 | 1.637 | 0 | 10 | CDAE | null | CC1(C)CCNC[C@@H]1CNC[C@@H]1[C@H]2CCCO[C@H]21 | false | CC1(C)CCCCC1CCCC1C2CCCCC21 | C1CNCC(CNCC2C3CCCOC32)C1 | 252.402 | 73.5814 | 1.6367 | 3 | 2 |
CC[C@](CN)([C@H](C)CN(C)C)N1C[C@@H]2[C@@H](C1)C2(C)C | 2,273,111,227 | CXAFKXYWRHCORQ-KQTLUZQSSA-N | 267.461 | 1.879 | 0 | 10 | CDAE | null | CC[C@](CN)([C@H](C)CN(C)C)N1C[C@@H]2[C@@H](C1)C2(C)C | true | CCC(CC)(C(C)CC(C)C)C1CC2C(C1)C2(C)C | C1NCC2CC12 | 267.461 | 82.1284 | 1.8794 | 3 | 1 |
C[C@H]1C[C@@H](C)[C@@H]1[C@]1(OCCN)COC2(COC2)C1 | 2,317,029,449 | NHQLJFSLOMBPKI-OWTLIXCDSA-N | 255.358 | 1.182 | 0 | 10 | CDAE | null | C[C@@H]1C[C@H](C)[C@H]1[C@]1(OCCN)COC2(COC2)C1 | false | CCCCC1(C2C(C)CC2C)CCC2(CCC2)C1 | C1CC(C2COC3(COC3)C2)C1 | 255.358 | 68.2914 | 1.1819 | 4 | 1 |
CCO[C@H](CO[C@]1(C(=O)O)CCCC[C@@H]1N)C1CC1 | 1,918,998,364 | XNRZQYGCDGXQEI-MBNYWOFBSA-N | 271.357 | 1.543 | 0 | 10 | CDAE | null | CCO[C@H](CO[C@]1(C(=O)O)CCCC[C@@H]1N)C1CC1 | true | CCCC(CCC1(C(C)C)CCCCC1C)C1CC1 | C1CCC(OCCC2CC2)CC1 | 271.357 | 70.9002 | 1.5428 | 4 | 2 |
NC(=O)[C@@H]1C[C@H]1C1CCN(c2cc3c(nn2)CCC3)CC1 | 585,512,432 | ORWNIFLZVVVFKK-QWHCGFSZSA-N | 286.379 | 1.303 | 0 | 10 | CDAE | null | NC(=O)[C@@H]1C[C@H]1C1CCN(c2cc3c(nn2)CCC3)CC1 | true | CC(C)C1CC1C1CCC(C2CCC3CCCC3C2)CC1 | c1c(N2CCC(C3CC3)CC2)nnc2c1CCC2 | 286.379 | 79.7854 | 1.3031 | 4 | 1 |
CN(C(=O)N[C@H](C(=O)O)C1CC1)[C@@H]1CC[C@]12CCCO2 | 2,160,671,029 | FVFIVAJLKPRQCI-UHIISALHSA-N | 282.34 | 1.203 | 0 | 10 | CDAE | null | CN(C(=O)N[C@H](C(=O)O)C1CC1)[C@@H]1CC[C@]12CCCO2 | true | CC(C)C(CC(C)C(C)C1CCC12CCCC2)C1CC1 | O=C(NCC1CC1)NC1CCC12CCCO2 | 282.34 | 71.3815 | 1.2026 | 3 | 2 |
CC(C)Oc1cc(SC[C@H](O)CO)c(N)cc1F | 93,957,328 | YJUMFPUBLYYXNZ-MRVPVSSYSA-N | 275.345 | 1.64 | 0 | 10 | CDAE | null | CC(C)Oc1cc(SC[C@H](O)CO)c(N)cc1F | true | CCC(C)CCC1CC(CC(C)C)C(C)CC1C | c1ccccc1 | 275.345 | 70.393 | 1.6404 | 5 | 3 |
CCOC(=O)C[C@@H](NC(=O)OC)c1ccncc1 | 837,127,764 | IRQZPWIGKAOWEY-SNVBAGLBSA-N | 252.27 | 1.432 | 0 | 10 | CDAE | null | CCOC(=O)C[C@@H](NC(=O)OC)c1ccncc1 | true | CCCC(C)CC(CC(C)CC)C1CCCCC1 | c1ccncc1 | 252.27 | 63.7687 | 1.4319 | 5 | 1 |
CC[C@H](OC)[C@@H](O)[C@@](C)(NC(=O)OC(C)(C)C)C(=O)O | 1,882,116,033 | RYNRHEXBNMBBPF-IGJMFERPSA-N | 291.344 | 1.14 | 0 | 10 | CDAE | null | CC[C@H](OC)[C@@H](O)[C@@](C)(NC(=O)OC(C)(C)C)C(=O)O | true | CCC(CC)C(C)C(C)(CC(C)CC(C)(C)C)C(C)C | 291.344 | 72.5053 | 1.1403 | 5 | 3 | |
CSC1([C@H](CN)N2CCO[C@H](CC(F)(F)F)C2)CC1 | 699,183,843 | GCZCAYSTHNJQAP-ZJUUUORDSA-N | 298.374 | 1.863 | 0 | 10 | CDAE | null | CSC1([C@H](CN)N2CCO[C@H](CC(F)(F)F)C2)CC1 | true | CCC(C1CCCC(CC(C)(C)C)C1)C1(CC)CC1 | C1CN(CC2CC2)CCO1 | 298.374 | 70.3074 | 1.8625 | 4 | 1 |
O[C@H](C[C@@H]1[C@@H]2CCOC[C@H]21)[C@@]1(CCF)CCNC1 | 2,082,269,713 | LXBXKBFERFKIQQ-MRTXSQPYSA-N | 257.349 | 1.359 | 0 | 10 | CDAE | null | O[C@H](C[C@@H]1[C@@H]2CCOC[C@H]21)[C@@]1(CCF)CCNC1 | true | CCCC1(C(C)CC2C3CCCCC32)CCCC1 | C1CC(CCC2C3CCOCC32)CN1 | 257.349 | 67.0415 | 1.3592 | 3 | 2 |
CCc1ccc(OC)c([C@@H](C)C(=O)NN(C)C)c1 | 259,046,692 | UOHRXKUESRGJIC-SNVBAGLBSA-N | 250.342 | 1.954 | 0 | 10 | CDAE | null | CCc1ccc(OC)c([C@@H](C)C(=O)NN(C)C)c1 | true | CCC1CCC(CC)C(C(C)C(C)CC(C)C)C1 | c1ccccc1 | 250.342 | 72.6167 | 1.9539 | 3 | 1 |
CCCn1nnnc1CN[C@@H]1CCCCC[C@@H]1OCC | 2,154,186,669 | IMDHDDWNHPCUKY-OLZOCXBDSA-N | 281.404 | 1.911 | 0 | 10 | CDAE | null | CCCn1nnnc1CN[C@@H]1CCCCC[C@@H]1OCC | true | CCCC1CCCCCC1CCC1CCCC1CCC | C1CCCC(NCc2nnn[nH]2)CC1 | 281.404 | 77.2347 | 1.9105 | 6 | 1 |
Cn1cc(C(=O)[C@@]2(O)C[C@@H]3OCC[C@@H]32)c(C(F)F)n1 | 2,352,559,909 | PWEOPFOWEWGYNP-YVZVNANGSA-N | 272.251 | 1.08 | 0 | 10 | CDAE | null | Cn1cc(C(=O)[C@@]2(O)C[C@@H]3OCC[C@@H]32)c(C(F)F)n1 | true | CC1CC(C(C)C)C(C(C)C2(C)CC3CCCC32)C1 | O=C(c1cn[nH]c1)C1CC2OCCC21 | 272.251 | 59.9093 | 1.0803 | 5 | 1 |
FC12COC(CNCC3CC(n4ccnc4)C3)(C1)C2 | 2,353,068,827 | RBSFHVRWMMFWJY-UHFFFAOYSA-N | 265.332 | 1.695 | 0 | 10 | CDAE | null | FC12COC(CNCC3CC(n4ccnc4)C3)(C1)C2 | true | CC12CCC(CCCC3CC(C4CCCC4)C3)(C1)C2 | c1cn(C2CC(CNCC34CC(CO3)C4)C2)cn1 | 265.332 | 68.6137 | 1.6949 | 4 | 1 |
Cc1cc(F)c([C@@H](O)[C@@H](C)S(C)(=O)=O)c(F)c1 | 398,488,775 | BHBMJFYANIDRFN-HQJQHLMTSA-N | 264.293 | 1.74 | 0 | 10 | CDAE | null | Cc1cc(F)c([C@@H](O)[C@@H](C)S(C)(=O)=O)c(F)c1 | true | CC1CC(C)C(C(C)C(C)C(C)(C)C)C(C)C1 | c1ccccc1 | 264.293 | 60.3606 | 1.73972 | 3 | 1 |
CN(C[C@]1(C)CCCO1)C(=O)[C@@H]1CC[C@@H]2NCC[C@@H]2C1 | 2,191,905,887 | WMDNFEAWTMZEER-NYTXWWLZSA-N | 280.412 | 1.792 | 0 | 10 | CDAE | null | CN(C[C@]1(C)CCCO1)C(=O)[C@@H]1CC[C@@H]2NCC[C@@H]2C1 | true | CC(CC1(C)CCCC1)C(C)C1CCC2CCCC2C1 | O=C(NCC1CCCO1)C1CCC2NCCC2C1 | 280.412 | 78.4667 | 1.7921 | 3 | 1 |
C[C@H]1CCN(C(=O)NCCCC2CC2)C[C@H]1C(=O)O | 563,078,316 | UXNYKPRHFDXGOD-CMPLNLGQSA-N | 268.357 | 1.929 | 0 | 10 | CDAE | null | C[C@H]1CCN(C(=O)NCCCC2CC2)C[C@H]1C(=O)O | true | CC(C)C1CC(C(C)CCCCC2CC2)CCC1C | O=C(NCCCC1CC1)N1CCCCC1 | 268.357 | 71.8365 | 1.9288 | 2 | 2 |
O=C(O)C[C@@H]1COCCN1C[C@@H]1C[C@@H]2CCCC[C@@H]2O1 | 379,037,277 | HBMXZGHCHBMYIR-CRWXNKLISA-N | 283.368 | 1.51 | 0 | 10 | CDAE | null | O=C(O)C[C@@H]1COCCN1C[C@@H]1C[C@@H]2CCCC[C@@H]2O1 | true | CC(C)CC1CCCCC1CC1CC2CCCCC2C1 | C1CCC2OC(CN3CCOCC3)CC2C1 | 283.368 | 73.6688 | 1.5096 | 4 | 1 |
CN(C)CCC1(C)CN(CCC[C@@H]2C[C@@H]2C(=O)O)C1 | 2,337,450,331 | AFNCXRHVEPSYAN-OLZOCXBDSA-N | 268.401 | 1.761 | 0 | 10 | CDAE | null | CN(C)CCC1(C)CN(CCC[C@@H]2C[C@@H]2C(=O)O)C1 | true | CC(C)CCC1(C)CC(CCCC2CC2C(C)C)C1 | C(CC1CC1)CN1CCC1 | 268.401 | 76.1848 | 1.7609 | 3 | 1 |
CS[C@@H]1CCN([C@@](C)(C(=O)O)C2CCC(N)CC2)C1 | 2,350,315,838 | DPFFTDOLJNTTHF-UAKHECDHSA-N | 286.441 | 1.785 | 0 | 10 | CDAE | null | CS[C@@H]1CCN([C@@](C)(C(=O)O)C2CCC(N)CC2)C1 | true | CCC1CCC(C(C)(C(C)C)C2CCC(C)CC2)C1 | C1CCC(CN2CCCC2)CC1 | 286.441 | 79.4672 | 1.7845 | 4 | 2 |
C[C@H]1C[C@@H]2CN(c3nc4c(s3)C(=O)CC4)CCN2C1 | 2,124,762,890 | VRPPJPZDQPZXQV-VHSXEESVSA-N | 277.393 | 1.802 | 0 | 10 | CDAE | null | C[C@H]1C[C@@H]2CN(c3nc4c(s3)C(=O)CC4)CCN2C1 | true | CC1CC2CCC(C3CC4CCC(C)C4C3)CC2C1 | O=C1CCc2nc(N3CCN4CCCC4C3)sc21 | 277.393 | 76.1205 | 1.8024 | 5 | 0 |
Cc1ccc(CN(C)C[C@H]2CN(C)CCN2)cc1C | 258,893,641 | KHGCWIWPYXPXCW-MRXNPFEDSA-N | 261.413 | 1.639 | 0 | 10 | CDAE | null | Cc1ccc(CN(C)C[C@H]2CN(C)CCN2)cc1C | true | CC1CCCC(CC(C)CC2CCC(C)C(C)C2)C1 | c1ccc(CNCC2CNCCN2)cc1 | 261.413 | 81.5377 | 1.63884 | 3 | 1 |
C[C@H](O)[C@@H]1CCCCN1C(=O)N[C@H](C(=O)O)C(C)(C)C | 688,106,734 | PXXXOXFNQCGRON-GARJFASQSA-N | 286.372 | 1.431 | 0 | 10 | CDAE | null | C[C@H](O)[C@@H]1CCCCN1C(=O)N[C@H](C(=O)O)C(C)(C)C | true | CC(C)C1CCCCC1C(C)CC(C(C)C)C(C)(C)C | C1CCNCC1 | 286.372 | 75.4363 | 1.4306 | 3 | 3 |
CN[C@H](CC[C@H](C)COC)[C@@]1(O)C[C@H](C)n2ccnc21 | 2,187,510,606 | VJQJDMDLHODIFD-XPCVCDNBSA-N | 281.4 | 1.686 | 0 | 10 | CDAE | null | CN[C@H](CC[C@H](C)COC)[C@@]1(O)C[C@H](C)n2ccnc21 | true | CCCC(C)CCC(CC)C1(C)CC(C)C2CCCC21 | c1cn2c(n1)CCC2 | 281.4 | 78.5735 | 1.6861 | 5 | 2 |
Cc1nc(NC(=O)CO)sc1C(=O)Nc1ccccc1 | 1,865,949,520 | WINWGLAIWRYDMZ-UHFFFAOYSA-N | 291.332 | 1.635 | 0 | 10 | CDAE | null | Cc1nc(NC(=O)CO)sc1C(=O)Nc1ccccc1 | true | CCC(C)CC1CC(C)C(C(C)CC2CCCCC2)C1 | O=C(Nc1ccccc1)c1cncs1 | 291.332 | 76.9617 | 1.63462 | 5 | 3 |
CN[C@H](c1cnc(OC)cn1)[C@]1(O)CC[C@@H](C)[C@H](C)C1 | 2,147,708,177 | QLUCXIAQAFUOIK-FKGLVLAHSA-N | 279.384 | 1.933 | 0 | 10 | CDAE | null | CN[C@H](c1cnc(OC)cn1)[C@]1(O)CC[C@@H](C)[C@H](C)C1 | true | CCC1CCC(C(CC)C2(C)CCC(C)C(C)C2)CC1 | c1cnc(CC2CCCCC2)cn1 | 279.384 | 77.5135 | 1.9329 | 5 | 2 |
CCC1(N)CC(n2c(C)c(C(=O)O)c(C)cc2=O)C1 | 2,132,733,043 | ANGRENXZYMUJGH-UHFFFAOYSA-N | 264.325 | 1.606 | 0 | 10 | CDAE | null | CCC1(N)CC(n2c(C)c(C(=O)O)c(C)cc2=O)C1 | true | CCC1(C)CC(C2C(C)CC(C)C(C(C)C)C2C)C1 | O=c1ccccn1C1CCC1 | 264.325 | 72.6157 | 1.60574 | 4 | 2 |
Cc1cnc(OC[C@@]2(F)CCCNC2)c(C(=O)O)c1 | 2,128,181,503 | XQDFIIWUWGQOFF-CYBMUJFWSA-N | 268.288 | 1.559 | 0 | 10 | CDAE | null | Cc1cnc(OC[C@@]2(F)CCCNC2)c(C(=O)O)c1 | true | CC1CCC(CCC2(C)CCCCC2)C(C(C)C)C1 | c1ccc(OCC2CCCNC2)nc1 | 268.288 | 67.371 | 1.55872 | 4 | 2 |
O=C(NC[C@]1(O)CCCOC1)[C@@H]1C[C@H]2CCCC[C@H]21 | 2,111,796,659 | YHCVOFIWVYTWLJ-RGCMKSIDSA-N | 267.369 | 1.47 | 0 | 10 | CDAE | null | O=C(NC[C@]1(O)CCCOC1)[C@@H]1C[C@H]2CCCC[C@H]21 | true | CC(CCC1(C)CCCCC1)C1CC2CCCCC21 | O=C(NCC1CCCOC1)C1CC2CCCCC21 | 267.369 | 71.5675 | 1.4704 | 3 | 2 |
O=C(NCC1(F)CCOCC1)c1ccncc1O | 1,188,639,147 | UZPYWWGHKBHFIY-UHFFFAOYSA-N | 254.261 | 1.036 | 0 | 10 | CDAE | null | O=C(NCC1(F)CCOCC1)c1ccncc1O | true | CC1CCCCC1C(C)CCC1(C)CCCCC1 | O=C(NCC1CCOCC1)c1ccncc1 | 254.261 | 62.127 | 1.0357 | 4 | 2 |
CN(C(=O)[C@@H]1[C@@H]2CCCN[C@H]21)C1(C)CCOCC1 | 2,054,619,406 | MKMSNUIFRRMBHW-QJPTWQEYSA-N | 252.358 | 1.012 | 0 | 10 | CDAE | null | CN(C(=O)[C@@H]1[C@@H]2CCCN[C@H]21)C1(C)CCOCC1 | true | CC(C1C2CCCCC21)C(C)C1(C)CCCCC1 | O=C(NC1CCOCC1)C1C2CCCNC21 | 252.358 | 69.2327 | 1.0119 | 3 | 1 |
NC[C@H]1CCCC[C@]1(NCCC(F)F)C(=O)O | 2,305,680,952 | VPMKMUQPKQMFLU-LDYMZIIASA-N | 250.289 | 1.204 | 0 | 10 | CDAE | null | NC[C@H]1CCCC[C@]1(NCCC(F)F)C(=O)O | true | CCC1CCCCC1(CCCC(C)C)C(C)C | C1CCCCC1 | 250.289 | 60.0029 | 1.2035 | 3 | 3 |
C[C@@H](O)CN(CCO)C(=O)/C=C\c1cccc(Cl)c1 | 394,026,506 | MQCCJTPVYFCOBR-ISALQUGTSA-N | 283.755 | 1.555 | 0 | 10 | CDAE | null | C[C@@H](O)CN(CCO)C(=O)/C=C\c1cccc(Cl)c1 | true | CCCC(CC(C)C)C(C)CCC1CCCC(C)C1 | c1ccccc1 | 283.755 | 75.8326 | 1.5549 | 3 | 2 |
Cc1cc(C(=O)NC[C@@H]2CCOC2)sc1C=CC(=O)O | 2,143,358,114 | QOHDAOBPMBXCKR-JTQLQIEISA-N | 295.36 | 1.921 | 0 | 10 | CDAE | null | Cc1cc(C(=O)NC[C@@H]2CCOC2)sc1C=CC(=O)O | true | CC(C)CCC1CC(C(C)CCC2CCCC2)CC1C | O=C(NCC1CCOC1)c1cccs1 | 295.36 | 76.985 | 1.92062 | 4 | 2 |
CC1(C)[C@H]2CO[C@]1(c1nnc(CCC(=O)O)o1)C2 | 2,313,358,616 | UCBRLKAQPOQIDN-KRTXAFLBSA-N | 252.27 | 1.358 | 0 | 10 | CDAE | null | CC1(C)[C@H]2CO[C@]1(c1nnc(CCC(=O)O)o1)C2 | true | CC(C)CCC1CCC(C23CCC(C2)C3(C)C)C1 | c1nnc(C23CC(CO2)C3)o1 | 252.27 | 59.7728 | 1.3584 | 5 | 1 |
O=C1NC(=O)[C@]2(CCCN(C[C@@H]3CC[C@H]4C[C@H]4C3)C2)N1 | 660,440,845 | KHRNVPALVOWLPS-NWJSVONSSA-N | 277.368 | 1.097 | 0 | 10 | CDAE | null | O=C1NC(=O)[C@]2(CCCN(C[C@@H]3CC[C@H]4C[C@H]4C3)C2)N1 | true | CC1CC(C)C2(CCCC(CC3CCC4CC4C3)C2)C1 | O=C1NC(=O)C2(CCCN(CC3CCC4CC4C3)C2)N1 | 277.368 | 74.0174 | 1.0966 | 3 | 2 |
O=C(Nc1ccsc1)N1CC(O)(C(F)(F)C(=O)O)C1 | 2,110,678,769 | CABDDTKIDFDJOZ-UHFFFAOYSA-N | 292.263 | 1.047 | 0 | 10 | CDAE | null | O=C(Nc1ccsc1)N1CC(O)(C(F)(F)C(=O)O)C1 | true | CC(CC1CCCC1)C1CC(C)(C(C)(C)C(C)C)C1 | O=C(Nc1ccsc1)N1CCC1 | 292.263 | 62.4433 | 1.0466 | 4 | 3 |
CCOC(=O)CNC(=O)N(C)[C@@H]1CC[C@H]2C[C@H]2C1 | 2,047,273,840 | CWYGQCVAHKMESL-GARJFASQSA-N | 254.33 | 1.38 | 0 | 10 | CDAE | null | CCOC(=O)CNC(=O)N(C)[C@@H]1CC[C@H]2C[C@H]2C1 | true | CCCC(C)CCC(C)C(C)C1CCC2CC2C1 | C1CCC2CC2C1 | 254.33 | 67.0307 | 1.3795 | 3 | 1 |
CSC1(CN(C)[C@@H]2C[C@H]3[C@H]4CC[C@@H](O4)[C@H]32)CNC1 | 2,315,410,028 | VJTRNMJKJGDVMI-ZOLYEBIHSA-N | 268.426 | 1.189 | 0 | 10 | CDAE | null | CSC1(CN(C)[C@@H]2C[C@@H]3[C@H]2[C@H]2CC[C@H]3O2)CNC1 | false | CCC1(CC(C)C2CC3C4CCC(C4)C23)CCC1 | C1NCC1CNC1CC2C3CCC(O3)C12 | 268.426 | 75.0257 | 1.1891 | 4 | 1 |
CN(C[C@@H]1OCC1(C)C)C1C[C@@H]2CC[C@H](C1)N2C | 2,041,545,985 | KMBAXJXKGPTRNY-PIGZVRMJSA-N | 252.402 | 1.968 | 0 | 10 | CDAE | null | CN(C[C@@H]1OCC1(C)C)C1C[C@H]2CC[C@@H](C1)N2C | false | CC(CC1CCC1(C)C)C1CC2CCC(C1)C2C | C1CC(CNC2CC3CCC(C2)N3)O1 | 252.402 | 73.746 | 1.9684 | 3 | 0 |
CN1N=C=C(Br)[C-]1C1=C[C@@H](N)CCC1 | 725,454,522 | ATIDNWPCNQDAAQ-QMMMGPOBSA-N | 255.139 | 1.765 | 0 | 10 | CDAE | null | CN1N=C=C(Br)[C-]1C1=C[C@@H](N)CCC1 | true | CC1CCCC(C2C(C)CCC2C)C1 | C1=C[C-](C2=CCCCC2)NN=1 | 255.139 | 60.7904 | 1.76489 | 3 | 1 |
CNCc1ccc(OC)nc1N1CC[C@@H]2[C@H](OC)C[C@H]21 | 2,239,885,226 | DKYNJVSGBZFPCA-YNEHKIRRSA-N | 277.368 | 1.423 | 0 | 10 | CDAE | null | CNCc1ccc(OC)nc1N1CC[C@H]2[C@H]1C[C@H]2OC | false | CCCC1CCC(CC)CC1C1CCC2C(CC)CC21 | c1ccc(N2CCC3CCC32)nc1 | 277.368 | 78.2077 | 1.4232 | 5 | 1 |
C=C/C=C/CC(=O)NCCN1C[C@H](C)OC[C@H]1C | 1,629,042,298 | NBRVODJIAINECO-PBJSTTKNSA-N | 252.358 | 1.344 | 0 | 10 | CDAE | null | C=C/C=C/CC(=O)NCCN1C[C@H](C)OC[C@H]1C | true | CCCCCC(C)CCCC1CC(C)CCC1C | C1COCCN1 | 252.358 | 73.4127 | 1.3441 | 3 | 1 |
N=C(NO)c1ncccc1OCC[C@@H]1CCCCO1 | 2,227,761,969 | SNTBRHGQLYQNEV-JTQLQIEISA-N | 265.313 | 1.724 | 0 | 10 | CDAE | null | N=C(NO)c1ncccc1OCC[C@@H]1CCCCO1 | true | CCC(C)C1CCCCC1CCCC1CCCCC1 | c1cncc(OCCC2CCCCO2)c1 | 265.313 | 69.6909 | 1.72377 | 5 | 3 |
CN[C@H]1CCN(CCC(=O)N2CCCC2)[C@H](C)C1 | 2,053,479,247 | ONIDXSQTAIDNCH-OLZOCXBDSA-N | 253.39 | 1.071 | 0 | 10 | CDAE | null | CN[C@H]1CCN(CCC(=O)N2CCCC2)[C@H](C)C1 | true | CCC1CCC(CCC(C)C2CCCC2)C(C)C1 | O=C(CCN1CCCCC1)N1CCCC1 | 253.39 | 73.5477 | 1.0712 | 3 | 1 |
C[C@@H]1OCCO[C@H]1CN(C)CC1C[C@@H](C)O[C@H](C)C1 | 2,087,374,786 | NTOMTHXKBVRAMZ-CXTNEJHOSA-N | 271.401 | 1.926 | 0 | 10 | CDAE | null | C[C@@H]1CC(CN(C)C[C@@H]2OCCO[C@H]2C)C[C@@H](C)O1 | false | CC1CC(C)CC(CC(C)CC2CCCCC2C)C1 | C1CC(CNCC2COCCO2)CCO1 | 271.401 | 75.384 | 1.9257 | 4 | 0 |
CN(C)C(C)(C)[C@@H](O)c1ccn(C(F)(F)F)n1 | 2,252,759,978 | XOIYCIQOSKYMIF-QMMMGPOBSA-N | 251.252 | 1.733 | 0 | 10 | CDAE | null | CN(C)C(C)(C)[C@@H](O)c1ccn(C(F)(F)F)n1 | true | CC(C)C(C)(C)C(C)C1CCC(C(C)(C)C)C1 | c1cn[nH]c1 | 251.252 | 56.2508 | 1.733 | 4 | 1 |
CO[C@@H](CNC(=O)NCc1csc(C)n1)[C@H]1CCOC1 | 660,380,444 | FHKVCJQBJVXYEL-JQWIXIFHSA-N | 299.396 | 1.302 | 0 | 10 | CDAE | null | CO[C@@H](CNC(=O)NCc1csc(C)n1)[C@H]1CCOC1 | true | CCC(CCC(C)CCC1CCC(C)C1)C1CCCC1 | O=C(NCCC1CCOC1)NCc1cscn1 | 299.396 | 76.8124 | 1.30222 | 5 | 2 |
CC[C@H](NC(=O)NCC1(C)C[C@H]2C[C@@H]2C1)C(=O)O | 630,490,774 | CPNFKMGEGKPRTH-BBBLOLIVSA-N | 254.33 | 1.585 | 0 | 10 | CDAE | null | CC[C@H](NC(=O)NCC1(C)C[C@H]2C[C@@H]2C1)C(=O)O | true | CCC(CC(C)CCC1(C)CC2CC2C1)C(C)C | C1CC2CC2C1 | 254.33 | 67.1872 | 1.585 | 2 | 3 |
O=C(O)[C@]1(O[C@H]2CC[C@@H]3C[C@H]23)CO[C@]2(CCOC2)C1 | 2,333,332,445 | FLXTXLLHTIVSBO-CAFXUDQZSA-N | 268.309 | 1.204 | 0 | 10 | CDAE | null | O=C(O)[C@]1(O[C@H]2CC[C@@H]3C[C@@H]32)CO[C@]2(CCOC2)C1 | false | CC(C)C1(CC2CCC3CC32)CCC2(CCCC2)C1 | C1CC2(CO1)CC(OC1CCC3CC31)CO2 | 268.309 | 64.8068 | 1.2043 | 4 | 1 |
O=C(Cc1ccc2c[nH]nc2c1)N1CCC[C@@](O)(C2CC2)C1 | 618,295,816 | AYTWRJQQJCOPER-KRWDZBQOSA-N | 299.374 | 1.869 | 0 | 10 | CDAE | null | O=C(Cc1ccc2c[nH]nc2c1)N1CCC[C@@](O)(C2CC2)C1 | true | CC(CC1CCC2CCCC2C1)C1CCCC(C)(C2CC2)C1 | O=C(Cc1ccc2c[nH]nc2c1)N1CCCC(C2CC2)C1 | 299.374 | 83.2855 | 1.8689 | 3 | 2 |
O=C(c1nnc(C2CCCC2)s1)[C@@]1(O)[C@@H]2CNC[C@H]1C2 | 2,286,224,974 | ITPCYPTYISOFNT-MSRIBSCDSA-N | 293.392 | 1.349 | 0 | 10 | CDAE | null | O=C(c1nnc(C2CCCC2)s1)[C@@]1(O)[C@@H]2CNC[C@H]1C2 | true | CC(C1CCC(C2CCCC2)C1)C1(C)C2CCCC1C2 | O=C(c1nnc(C2CCCC2)s1)C1C2CNCC1C2 | 293.392 | 74.865 | 1.3488 | 6 | 2 |
O=C(O)c1c[nH]nc1[S@](=O)CC12CCC(CC1)OC2 | 1,877,696,043 | FBRCEIBZKSJIPW-DHPKHHBUSA-N | 284.337 | 1.175 | 0 | 10 | CDAE | null | O=C(O)c1c[nH]nc1[S@](=O)CC12CCC(CC1)OC2 | true | CC(C)C1CCCC1C(C)CC12CCC(CC1)CC2 | O=S(CC12CCC(CC1)OC2)c1cc[nH]n1 | 284.337 | 67.4634 | 1.1747 | 4 | 2 |
C[C@H]1CCc2nn(C3CCN(C)CC3)c(C(N)=O)c21 | 2,080,507,849 | BWPWZBUMLUEDJT-VIFPVBQESA-N | 262.357 | 1.298 | 0 | 10 | CDAE | null | C[C@H]1CCc2nn(C3CCN(C)CC3)c(C(N)=O)c21 | true | CC1CCC(C2CC3CCC(C)C3C2C(C)C)CC1 | c1c2c(nn1C1CCNCC1)CCC2 | 262.357 | 73.2489 | 1.2984 | 4 | 1 |
CCc1c(C(=O)O)c(O)nc(=O)n1C1[C@@H]2CCC[C@@H]12 | 2,110,180,930 | NLAJHFILVFCJPW-RNFRBKRXSA-N | 264.281 | 1.181 | 0 | 10 | CDAE | null | CCc1c(C(=O)O)c(O)nc(=O)n1C1[C@@H]2CCC[C@@H]12 | true | CCC1C(C(C)C)C(C)CC(C)C1C1C2CCCC21 | O=c1ncccn1C1C2CCCC21 | 264.281 | 66.3671 | 1.1805 | 5 | 2 |
C[C@@]1(CCO)CCN1c1ncc(C(=O)O)cc1Cl | 2,084,701,615 | GFQFQCIFTAIYQX-LBPRGKRZSA-N | 270.716 | 1.784 | 0 | 10 | CDAE | null | C[C@@]1(CCO)CCN1c1ncc(C(=O)O)cc1Cl | true | CCCC1(C)CCC1C1CCC(C(C)C)CC1C | c1ccc(N2CCC2)nc1 | 270.716 | 68.2771 | 1.7844 | 4 | 2 |
C[C@@H]1CC2CC(C(=O)N[C@H]3C[C@H]4C[C@H]3C[C@H]4N)(C2)O1 | 2,342,234,553 | AQUPJEIMYNCOIW-ZJCFIEDZSA-N | 264.369 | 1.186 | 0 | 10 | CDAE | null | C[C@@H]1CC2CC(C(=O)N[C@H]3C[C@H]4C[C@H]3C[C@H]4N)(C2)O1 | true | CC1CC2CC(C(C)CC3CC4CC3CC4C)(C1)C2 | O=C(NC1CC2CCC1C2)C12CC(CCO1)C2 | 264.369 | 71.3561 | 1.186 | 3 | 2 |
FC(F)(F)C1(c2nc([C@@H]3CCCN3)no2)CCNCC1 | 1,774,209,495 | AVUFJZLXHBZHCJ-QMMMGPOBSA-N | 290.289 | 1.678 | 0 | 10 | CDAE | null | FC(F)(F)C1(c2nc([C@@H]3CCCN3)no2)CCNCC1 | true | CC(C)(C)C1(C2CCC(C3CCCC3)C2)CCCCC1 | C1CNC(c2noc(C3CCNCC3)n2)C1 | 290.289 | 64.1124 | 1.6776 | 5 | 2 |
CN(CC12COCC(C1)C2)[C@@H](CC(=O)O)C(F)(F)F | 2,228,083,399 | VZPYNRGRZNSXKA-YUCVTWSNSA-N | 281.274 | 1.75 | 0 | 10 | CDAE | null | CN(CC12COCC(C1)C2)[C@@H](CC(=O)O)C(F)(F)F | true | CC(C)CC(C(C)CC12CCCC(C1)C2)C(C)(C)C | C1OCC2CC1C2 | 281.274 | 60.7018 | 1.7504 | 3 | 1 |
O=C(O)CCO[C@@]1(c2nncs2)CCN[C@@H](C2CC2)C1 | 2,291,061,292 | NBBZVQGBONDYKH-MFKMUULPSA-N | 297.38 | 1.387 | 0 | 10 | CDAE | null | O=C(O)CCO[C@@]1(c2nncs2)CCN[C@@H](C2CC2)C1 | true | CC(C)CCCC1(C2CCCC2)CCCC(C2CC2)C1 | c1nnc(C2CCNC(C3CC3)C2)s1 | 297.38 | 73.5405 | 1.3867 | 6 | 2 |
CCCN=c1[nH]sc(=N[C@@H]2CN[C@@H]3CCCC[C@H]23)[nH]1 | 2,122,805,495 | QTGGKOTYKUQWGL-HBNTYKKESA-N | 281.429 | 1.146 | 0 | 10 | CDAE | null | CCCN=c1[nH]sc(=N[C@@H]2CN[C@@H]3CCCC[C@H]23)[nH]1 | true | CCCCC1CCC(CC2CCC3CCCCC32)C1 | N=c1[nH]sc(=NC2CNC3CCCCC23)[nH]1 | 281.429 | 76.8411 | 1.1463 | 4 | 3 |
CC1(CN2C[C@@H]3[C@@H](C2)C3(C)C)CC(CO)(NC2CC2)C1 | 2,289,799,805 | CPAOIPNGOWBCHW-QBBMROGASA-N | 278.44 | 1.857 | 0 | 10 | CDAE | null | CC1(CN2C[C@@H]3[C@@H](C2)C3(C)C)CC(CO)(NC2CC2)C1 | true | CCC1(CC2CC2)CC(C)(CC2CC3C(C2)C3(C)C)C1 | C1CC1NC1CC(CN2CC3CC3C2)C1 | 278.44 | 80.5165 | 1.8574 | 3 | 2 |
COc1ccnc([C@@H](O)[C@@H]2NCCC23CCCC3)n1 | 2,122,672,532 | FQVRJGYBJJVIOC-RYUDHWBXSA-N | 263.341 | 1.441 | 0 | 10 | CDAE | null | COc1ccnc([C@@H](O)[C@@H]2NCCC23CCCC3)n1 | true | CCC1CCCC(C(C)C2CCCC23CCCC3)C1 | c1cnc(CC2NCCC23CCCC3)nc1 | 263.341 | 70.8525 | 1.4409 | 5 | 2 |
O[C@@H]1CCC12CCN([C@@H]1CCN[C@@H]3CC[C@@H]31)CC2 | 2,067,244,302 | FRZBLORWHCNAFG-REWJHTLYSA-N | 250.386 | 1.364 | 0 | 10 | CDAE | null | O[C@@H]1CCC12CCN([C@@H]1CCN[C@@H]3CC[C@H]13)CC2 | false | CC1CCC12CCC(C1CCCC3CCC31)CC2 | C1CC2(C1)CCN(C1CCNC3CCC31)CC2 | 250.386 | 71.4005 | 1.3638 | 3 | 2 |
CN(C(=O)OC(C)(C)C)C1CC(Oc2nccnc2N)C1 | 1,886,351,976 | BDFHTPKBHJXRDR-UHFFFAOYSA-N | 294.355 | 1.836 | 0 | 10 | CDAE | null | CN(C(=O)OC(C)(C)C)C1CC(Oc2nccnc2N)C1 | true | CC1CCCCC1CC1CC(C(C)C(C)CC(C)(C)C)C1 | c1cnc(OC2CCC2)cn1 | 294.355 | 77.8794 | 1.8355 | 6 | 1 |
O=C(O)C[C@H]1CN(Cc2ccc(O)c(Cl)c2)CCO1 | 91,298,761 | ZEIYLPGBPWBDJF-JTQLQIEISA-N | 285.727 | 1.721 | 0 | 10 | CDAE | null | O=C(O)C[C@H]1CN(Cc2ccc(O)c(Cl)c2)CCO1 | true | CC(C)CC1CCCC(CC2CCC(C)C(C)C2)C1 | c1ccc(CN2CCOCC2)cc1 | 285.727 | 70.3866 | 1.7211 | 4 | 2 |
CC[C@@H]1C[C@]1(N)CN1CCC[C@](COC)(OC)C1 | 2,085,393,166 | GCQHDVBHMJKOEF-RDBSUJKOSA-N | 256.39 | 1.241 | 0 | 10 | CDAE | null | CC[C@@H]1C[C@]1(N)CN1CCC[C@](COC)(OC)C1 | true | CCCC1(CC)CCCC(CC2(C)CC2CC)C1 | C1CCN(CC2CC2)CC1 | 256.39 | 72.6064 | 1.2412 | 4 | 1 |
Cc1nn(C)c(CNC(=O)C[C@@]23CC[C@@H]2CNC3)c1Cl | 2,240,970,763 | UJOGVUZSAGLAFW-QMTHXVAHSA-N | 296.802 | 1.388 | 0 | 10 | CDAE | null | Cc1nn(C)c(CNC(=O)C[C@@]23CC[C@@H]2CNC3)c1Cl | true | CC(CCC1C(C)CC(C)C1C)CC12CCCC1CC2 | O=C(CC12CCC1CNC2)NCc1ccn[nH]1 | 296.802 | 77.4454 | 1.38782 | 4 | 2 |
CCN[C@](C[C@@H](C)CC)(CN1CCC(F)(F)C1)C(N)=O | 2,208,014,126 | RPAOPDMSJMZEKA-WCQYABFASA-N | 291.386 | 1.597 | 0 | 10 | CDAE | null | CCN[C@](C[C@@H](C)CC)(CN1CCC(F)(F)C1)C(N)=O | true | CCCC(CC(C)CC)(CC1CCC(C)(C)C1)C(C)C | C1CCNC1 | 291.386 | 75.6781 | 1.5972 | 3 | 2 |
CCOC(=O)[C@](N)(CC)CN(C)C[C@H]1[C@@H](C)C1(F)F | 2,142,746,949 | AIHSLISHLXJURS-SCVCMEIPSA-N | 278.343 | 1.49 | 0 | 10 | CDAE | null | CCOC(=O)[C@](N)(CC)CN(C)C[C@H]1[C@@H](C)C1(F)F | true | CCCC(C)C(C)(CC)CC(C)CC1C(C)C1(C)C | C1CC1 | 278.343 | 68.9404 | 1.49 | 4 | 1 |
Cn1cc(S(=O)(=O)N[C@@H]2CC[C@H]3CCC[C@H]32)cc1CO | 707,736,590 | SEFGQIZDBOCVOJ-LERXQTSPSA-N | 298.408 | 1.374 | 0 | 10 | CDAE | null | Cn1cc(S(=O)(=O)N[C@@H]2CC[C@H]3CCC[C@H]32)cc1CO | true | CCC1CC(C(C)(C)CC2CCC3CCCC32)CC1C | O=S(=O)(NC1CCC2CCCC21)c1cc[nH]c1 | 298.408 | 75.5103 | 1.3744 | 4 | 2 |
COC[C@@H]1C[C@H](CN)N(c2cnn(C(C)C)c2)C1 | 2,260,864,491 | BUOMOFKBENZBBW-VXGBXAGGSA-N | 252.362 | 1.264 | 0 | 10 | CDAE | null | COC[C@@H]1C[C@H](CN)N(c2cnn(C(C)C)c2)C1 | true | CCCC1CC(CC)C(C2CCC(C(C)C)C2)C1 | c1n[nH]cc1N1CCCC1 | 252.362 | 72.7834 | 1.264 | 5 | 1 |
Cc1ccc(C(=O)N[C@@]23CO[C@@H](C2)[C@H](N)C3)cc1Cl | 2,266,440,905 | AZGXDWMCFJIURX-MBNYWOFBSA-N | 280.755 | 1.637 | 0 | 10 | CDAE | null | Cc1ccc(C(=O)N[C@@]23CO[C@@H](C2)[C@H](N)C3)cc1Cl | true | CC1CCC(C(C)CC23CCC(C2)C(C)C3)CC1C | O=C(NC12CCC(C1)OC2)c1ccccc1 | 280.755 | 73.3356 | 1.63692 | 3 | 2 |
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