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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CN(CCNC(=O)C1CC=CC1)C(=O)CCC(F)F | 1,296,032,032 | KIKYRDAQWRTGPE-UHFFFAOYSA-N | 274.311 | 1.573 | 0 | 10 | CDAE | null | CN(CCNC(=O)C1CC=CC1)C(=O)CCC(F)F | true | CC(C)CCC(C)C(C)CCCC(C)C1CCCC1 | C1=CCCC1 | 274.311 | 67.7487 | 1.5725 | 2 | 1 |
CCN(CC)[C@H](C)COc1ncc(CN)cc1C | 2,055,649,368 | ZEVATUFAXRDMKB-GFCCVEGCSA-N | 251.374 | 1.958 | 0 | 10 | CDAE | null | CCN(CC)[C@H](C)COc1ncc(CN)cc1C | true | CCC1CCC(CCC(C)C(CC)CC)C(C)C1 | c1ccncc1 | 251.374 | 74.7434 | 1.95782 | 4 | 1 |
Cc1ncnc([C@H](N)[C@@]2(O)CCO[C@H](C(C)C)C2)c1C | 2,206,427,612 | FRBCRJODZRPCMB-AEGPPILISA-N | 279.384 | 1.659 | 0 | 10 | CDAE | null | Cc1ncnc([C@H](N)[C@@]2(O)CCO[C@H](C(C)C)C2)c1C | true | CC(C)C1CCCC(C)(C(C)C2CCCC(C)C2C)C1 | c1cc(CC2CCOCC2)ncn1 | 279.384 | 77.1962 | 1.65934 | 5 | 2 |
C[C@H](CS(=O)(=O)N1C[C@@H]2CC[C@H](O)[C@H]2C1)C1CC1 | 2,027,617,700 | MLKCZCAGWCWMDF-IXOXFDKPSA-N | 273.398 | 1.065 | 0 | 10 | CDAE | null | C[C@H](CS(=O)(=O)N1C[C@@H]2CC[C@H](O)[C@H]2C1)C1CC1 | true | CC(CC(C)(C)C1CC2CCC(C)C2C1)C1CC1 | O=S(=O)(CCC1CC1)N1CC2CCCC2C1 | 273.398 | 69.4686 | 1.065 | 3 | 1 |
NC1CC2(C1)[C@@H](C(=O)NC1(CCF)CC1)C2(F)F | 2,085,963,679 | YNZDZLKZXFHFNU-JKDSDDBFSA-N | 262.275 | 1.367 | 0 | 10 | CDAE | null | NC1CC2(C1)[C@@H](C(=O)NC1(CCF)CC1)C2(F)F | true | CCCC1(CC(C)C2C(C)(C)C23CC(C)C3)CC1 | O=C(NC1CC1)C1CC12CCC2 | 262.275 | 58.7791 | 1.3674 | 2 | 2 |
CP(C)(=O)CCNC(=O)[C@H]1NCCC12CCCC2 | 2,073,684,628 | SYWXIOIOWYVVDB-LLVKDONJSA-N | 272.329 | 1.648 | 0 | 10 | CDAE | null | CP(C)(=O)CCNC(=O)[C@H]1NCCC12CCCC2 | true | CC(CCCC(C)(C)C)C1CCCC12CCCC2 | C1CCC2(C1)CCNC2 | 272.329 | 74.6399 | 1.6476 | 3 | 2 |
O=C([C@@H]1C[C@@H]1C(F)(F)F)N1C[C@@H](O)C[C@@]2(CCCO2)C1 | 2,156,861,350 | AAOJWZAIPOYHFY-WYFGTUCQSA-N | 293.285 | 1.327 | 0 | 10 | CDAE | null | O=C([C@@H]1C[C@@H]1C(F)(F)F)N1C[C@@H](O)C[C@@]2(CCCO2)C1 | true | CC1CC(C(C)C2CC2C(C)(C)C)CC2(CCCC2)C1 | O=C(C1CC1)N1CCCC2(CCCO2)C1 | 293.285 | 62.7728 | 1.3272 | 3 | 1 |
COc1ccccc1OCC(=O)N1CC[C@]1(C)C(C)=O | 1,974,011,268 | XPBPBXVDJIGMFX-OAHLLOKOSA-N | 277.32 | 1.654 | 0 | 10 | CDAE | null | COc1ccccc1OCC(=O)N1CC[C@]1(C)C(C)=O | true | CCC1CCCCC1CCC(C)C1CCC1(C)C(C)C | O=C(COc1ccccc1)N1CCC1 | 277.32 | 73.905 | 1.654 | 4 | 0 |
N[C@@H](CN(CC(=O)O)C[C@@H]1CCCO1)C1CCCCC1 | 2,288,105,700 | ZQXNEPPDJWJAJQ-KBPBESRZSA-N | 284.4 | 1.46 | 0 | 10 | CDAE | null | N[C@@H](CN(CC(=O)O)C[C@@H]1CCCO1)C1CCCCC1 | true | CC(C)CC(CC1CCCC1)CC(C)C1CCCCC1 | C1CCC(CCNCC2CCCO2)CC1 | 284.4 | 77.6002 | 1.4596 | 4 | 2 |
CC1(CC(=O)NC/C=C\CNC(=O)c2ccnnc2)CC1 | 1,298,480,162 | IYMLBMQJUAKIAK-IHWYPQMZSA-N | 288.351 | 1.069 | 0 | 10 | CDAE | null | CC1(CC(=O)NC/C=C\CNC(=O)c2ccnnc2)CC1 | true | CC(CCCCCCC(C)C1CCCCC1)CC1(C)CC1 | O=C(CC1CC1)NCC=CCNC(=O)c1ccnnc1 | 288.351 | 78.4729 | 1.069 | 4 | 2 |
CO[C@H](C1CCC1)[C@H](NN)c1cnc(C(F)(F)F)nc1 | 2,295,499,653 | BBUSZZAXUQOYQF-NXEZZACHSA-N | 290.289 | 1.815 | 0 | 10 | CDAE | null | CO[C@H](C1CCC1)[C@H](NN)c1cnc(C(F)(F)F)nc1 | true | CCC(C1CCC1)C(CC)C1CCC(C(C)(C)C)CC1 | c1ncc(CCC2CCC2)cn1 | 290.289 | 65.2361 | 1.8149 | 5 | 2 |
N[C@]1(c2noc(C3(Br)CCC3)n2)CCOC1 | 1,980,143,748 | VKDJISPLBASTBR-SNVBAGLBSA-N | 288.145 | 1.418 | 0 | 10 | CDAE | null | N[C@]1(c2noc(C3(Br)CCC3)n2)CCOC1 | true | CC1(C2CCC(C3(C)CCC3)C2)CCCC1 | C1CC(c2nc(C3CCOC3)no2)C1 | 288.145 | 60.0554 | 1.418 | 5 | 1 |
CCCN[C@H](c1ccco1)[C@@]1(O)C[C@@H](C)N(C)C1 | 2,030,837,888 | ZVQPKCQYBDCEJU-MRVWCRGKSA-N | 252.358 | 1.775 | 0 | 10 | CDAE | null | CCCN[C@H](c1ccco1)[C@@]1(O)C[C@@H](C)N(C)C1 | true | CCCCC(C1CCCC1)C1(C)CC(C)C(C)C1 | c1coc(CC2CCNC2)c1 | 252.358 | 71.4015 | 1.7754 | 4 | 2 |
C[C@H](N[C@@H]1C[P@](C)(=O)C[C@H]1O)c1cnc2sccn12 | 2,116,371,073 | ZNBWEMQNTXHBBG-HSLWRQQOSA-N | 299.336 | 1.782 | 0 | 10 | CDAE | null | C[C@H](N[C@@H]1C[P@](C)(=O)C[C@H]1O)c1cnc2sccn12 | true | CC1CC(C)(C)CC1CC(C)C1CCC2CCCC21 | O=[PH]1CCC(NCc2cnc3sccn23)C1 | 299.336 | 77.679 | 1.7824 | 6 | 2 |
C[C@H]1OCC[C@H]1Cn1ncc(NC2CCC2)cc1=O | 2,121,150,065 | CHOPCRDXXUVAGK-MNOVXSKESA-N | 263.341 | 1.633 | 0 | 10 | CDAE | null | C[C@H]1OCC[C@H]1Cn1ncc(NC2CCC2)cc1=O | true | CC1CCCC1CC1CCC(CC2CCC2)CC1C | O=c1cc(NC2CCC2)cnn1CC1CCOC1 | 263.341 | 73.2797 | 1.6327 | 5 | 1 |
Cc1nc(NC(=O)[C@]2(C)C[C@H]2F)sc1C(=O)O | 2,013,224,925 | OTQVAMKTKHMJLQ-GPXNAGAYSA-N | 258.274 | 1.836 | 0 | 10 | CDAE | null | Cc1nc(NC(=O)[C@]2(C)C[C@H]2F)sc1C(=O)O | true | CC(C)C1CC(CC(C)C2(C)CC2C)CC1C | O=C(Nc1nccs1)C1CC1 | 258.274 | 60.06 | 1.83632 | 4 | 2 |
CCOc1cccc(C(=O)[C@@H](O)CC(F)(F)F)n1 | 2,049,770,440 | HDURBDOIOKXDHG-QMMMGPOBSA-N | 263.215 | 1.976 | 0 | 10 | CDAE | null | CCOc1cccc(C(=O)[C@@H](O)CC(F)(F)F)n1 | true | CCCC1CCCC(C(C)C(C)CC(C)(C)C)C1 | c1ccncc1 | 263.215 | 56.4153 | 1.9763 | 4 | 1 |
COC(=O)c1ccc(S(=O)(=O)Nc2ccn(C)n2)cc1 | 28,779,325 | HESZKTWDJCWINP-UHFFFAOYSA-N | 295.32 | 1.008 | 0 | 10 | CDAE | null | COC(=O)c1ccc(S(=O)(=O)Nc2ccn(C)n2)cc1 | true | CCC(C)C1CCC(C(C)(C)CC2CCC(C)C2)CC1 | O=S(=O)(Nc1cc[nH]n1)c1ccccc1 | 295.32 | 71.798 | 1.0075 | 6 | 1 |
CC[C@@H]1CN(CCOCCNC(C)(C)C)C[C@@H]1N(C)C | 2,170,455,475 | PSYOBSJQTMRMPW-CABCVRRESA-N | 285.476 | 1.663 | 0 | 10 | CDAE | null | CC[C@@H]1CN(CCOCCNC(C)(C)C)C[C@@H]1N(C)C | true | CCC1CC(CCCCCCC(C)(C)C)CC1C(C)C | C1CCNC1 | 285.476 | 86.2707 | 1.6631 | 4 | 1 |
O=S1(=O)C=CN(Cc2cccc3nsnc23)C=C1 | 2,056,627,767 | IRBFAUNKGTXPFO-UHFFFAOYSA-N | 279.346 | 1.864 | 0 | 10 | CDAE | null | O=S1(=O)C=CN(Cc2cccc3nsnc23)C=C1 | true | CC1(C)CCC(CC2CCCC3CCCC32)CC1 | O=S1(=O)C=CN(Cc2cccc3nsnc23)C=C1 | 279.346 | 70.1578 | 1.8641 | 6 | 0 |
CC(C)[C@H]1C(=O)NC(=O)N([C@H](CF)C(F)(F)F)C1=O | 2,128,746,158 | RPAFAKXIVGBJJP-RITPCOANSA-N | 284.209 | 1.237 | 0 | 10 | CDAE | null | CC(C)[C@H]1C(=O)NC(=O)N([C@H](CF)C(F)(F)F)C1=O | true | CCC(C1C(C)CC(C)C(C(C)C)C1C)C(C)(C)C | O=C1CC(=O)NC(=O)N1 | 284.209 | 54.5307 | 1.2374 | 3 | 1 |
CC(C)CCO[C@@H]1CCN(C(=O)c2cn(C)c(O)n2)C1 | 856,528,925 | KNOLKCGSPNDQNE-LLVKDONJSA-N | 281.356 | 1.403 | 0 | 10 | CDAE | null | CC(C)CCO[C@@H]1CCN(C(=O)c2cn(C)c(O)n2)C1 | true | CC(C)CCCC1CCC(C(C)C2CC(C)C(C)C2)C1 | O=C(c1c[nH]cn1)N1CCCC1 | 281.356 | 74.5883 | 1.4029 | 5 | 1 |
CCCc1nc([C@@]2(OCCN)CCO[C@H](C)C2)ns1 | 2,276,415,553 | OEAZGVFGNFUGSE-ZWNOBZJWSA-N | 285.413 | 1.86 | 0 | 10 | CDAE | null | CCCc1nc([C@@]2(OCCN)CCO[C@H](C)C2)ns1 | true | CCCCC1(C2CCC(CCC)C2)CCCC(C)C1 | c1nc(C2CCOCC2)ns1 | 285.413 | 75.2364 | 1.8601 | 6 | 1 |
Cn1ccnc1[C@@H](NC(=O)C=CC(C)(C)N)C1CC1 | 1,876,180,896 | UTUYRLFZQOVZSU-LBPRGKRZSA-N | 262.357 | 1.281 | 0 | 10 | CDAE | null | Cn1ccnc1[C@@H](NC(=O)C=CC(C)(C)N)C1CC1 | true | CC(CCC(C)(C)C)CC(C1CC1)C1CCCC1C | c1c[nH]c(CC2CC2)n1 | 262.357 | 74.2221 | 1.2809 | 4 | 2 |
CCCc1nc(CNC(=O)N2CCC[C@@H]2CO)co1 | 2,108,425,707 | PZMMCHRZPWJMPC-LLVKDONJSA-N | 267.329 | 1.293 | 0 | 10 | CDAE | null | CCCc1nc(CNC(=O)N2CCC[C@@H]2CO)co1 | true | CCCC1CCC(CCC(C)C2CCCC2CC)C1 | O=C(NCc1cocn1)N1CCCC1 | 267.329 | 69.5475 | 1.2934 | 4 | 2 |
CC(C)c1c[nH]nc1C(=O)NC[C@@H]1CC[C@H](O)C1 | 1,970,597,525 | ATQSCITUSITWTC-ZJUUUORDSA-N | 251.33 | 1.424 | 0 | 10 | CDAE | null | CC(C)c1c[nH]nc1C(=O)NC[C@@H]1CC[C@H](O)C1 | true | CC1CCC(CCC(C)C2CCCC2C(C)C)C1 | O=C(NCC1CCCC1)c1cc[nH]n1 | 251.33 | 68.3577 | 1.4239 | 3 | 3 |
C[C@@H]1OCCO[C@@H]1[C@@H](N)CCCOC1CCCC1 | 2,027,177,444 | UPIXCJOHIPROSC-UBHSHLNASA-N | 257.374 | 1.857 | 0 | 10 | CDAE | null | C[C@@H]1OCCO[C@@H]1[C@@H](N)CCCOC1CCCC1 | true | CC(CCCCC1CCCC1)C1CCCCC1C | C(CCC1COCCO1)COC1CCCC1 | 257.374 | 70.5714 | 1.857 | 4 | 1 |
O=C(NCCN1CCSCC1)c1cncc2[nH]ccc12 | 878,823,572 | AARWVMDOYSEBBH-UHFFFAOYSA-N | 290.392 | 1.342 | 0 | 10 | CDAE | null | O=C(NCCN1CCSCC1)c1cncc2[nH]ccc12 | true | CC(CCCC1CCCCC1)C1CCCC2CCCC21 | O=C(NCCN1CCSCC1)c1cncc2[nH]ccc12 | 290.392 | 82.1919 | 1.3415 | 4 | 2 |
C[C@@H]1OCC[C@H]1CCNC(=O)CCc1c[nH]c(=N)s1 | 1,972,151,749 | YIIAXMFPBLYKSL-VHSXEESVSA-N | 283.397 | 1.42 | 0 | 10 | CDAE | null | C[C@@H]1OCC[C@H]1CCNC(=O)CCc1c[nH]c(=N)s1 | true | CC(CCCC1CCCC1C)CCC1CCC(C)C1 | N=c1[nH]cc(CCC(=O)NCCC2CCOC2)s1 | 283.397 | 73.9931 | 1.41957 | 4 | 3 |
CO[C@@H]1CC(C)(C)CC[C@@H]1NC(=O)c1n[nH]cc1N | 2,105,790,839 | NHTGHENIYXQFFM-VHSXEESVSA-N | 266.345 | 1.315 | 0 | 10 | CDAE | null | CO[C@@H]1CC(C)(C)CC[C@@H]1NC(=O)c1n[nH]cc1N | true | CCC1CC(C)(C)CCC1CC(C)C1CCCC1C | O=C(NC1CCCCC1)c1cc[nH]n1 | 266.345 | 72.6833 | 1.3154 | 4 | 3 |
C[C@H]1CCO[C@@H]1CC(=O)N1CC[C@@H]2CCN[C@@H]2C1 | 2,308,541,967 | RHJPXQPTXWBFST-WUHRBBMRSA-N | 252.358 | 1.012 | 0 | 10 | CDAE | null | C[C@H]1CCO[C@@H]1CC(=O)N1CC[C@@H]2CCN[C@@H]2C1 | true | CC1CCCC1CC(C)C1CCC2CCCC2C1 | O=C(CC1CCCO1)N1CCC2CCNC2C1 | 252.358 | 69.2327 | 1.0119 | 3 | 1 |
NCCCOCc1cn(-c2ccccc2F)nn1 | 2,083,807,983 | UXIJEXFCSWLQOP-UHFFFAOYSA-N | 250.277 | 1.272 | 0 | 10 | CDAE | null | NCCCOCc1cn(-c2ccccc2F)nn1 | true | CCCCCCC1CCC(C2CCCCC2C)C1 | c1ccc(-n2ccnn2)cc1 | 250.277 | 64.6444 | 1.2718 | 5 | 1 |
CN(C)CC1CCN(C[C@H]2CCC3(CC3)[C@H]2O)CC1 | 2,116,911,247 | KOBKAFRSSHUREG-CABCVRRESA-N | 266.429 | 1.811 | 0 | 10 | CDAE | null | CN(C)CC1CCN(C[C@H]2CCC3(CC3)[C@H]2O)CC1 | true | CC(C)CC1CCC(CC2CCC3(CC3)C2C)CC1 | C1CCN(CC2CCC3(CC3)C2)CC1 | 266.429 | 78.1158 | 1.8111 | 3 | 1 |
CC1(C)C[C@H]1[C@]1(OCCC(=O)O)CC[C@H]2CO[C@H]1O2 | 2,275,127,815 | KAOXPLWVJAZCPU-HEQLZXTPSA-N | 270.325 | 1.798 | 0 | 10 | CDAE | null | CC1(C)C[C@H]1[C@]1(OCCC(=O)O)CC[C@H]2CO[C@H]1O2 | true | CC(C)CCCC1(C2CC2(C)C)CCC2CCC1C2 | C1CC(C2CC2)C2OCC1O2 | 270.325 | 66.6708 | 1.7979 | 4 | 1 |
COc1cc2c(c(OC)c1)CCN(CCC(=O)O)C2 | 82,791,456 | MPPBABDGWZVIDB-UHFFFAOYSA-N | 265.309 | 1.537 | 0 | 10 | CDAE | null | COc1cc2c(c(OC)c1)CCN(CCC(=O)O)C2 | true | CCC1CC(CC)C2CCC(CCC(C)C)CC2C1 | c1ccc2c(c1)CCNC2 | 265.309 | 70.7798 | 1.5366 | 4 | 1 |
Cc1nc(C(=O)[C@]23CCOC[C@@H]2CNC3)cs1 | 715,674,776 | IMSQTKNHSCLCIN-CABZTGNLSA-N | 252.339 | 1.26 | 0 | 10 | CDAE | null | Cc1nc(C(=O)[C@]23CCOC[C@@H]2CNC3)cs1 | true | CC1CCC(C(C)C23CCCCC2CCC3)C1 | O=C(c1cscn1)C12CCOCC1CNC2 | 252.339 | 65.4102 | 1.26032 | 5 | 1 |
CCCN[C@H](C[C@@H]1[C@H]2CCC[C@H]21)[C@@H](O)c1cnnn1C | 2,150,204,692 | ZVLMKKDUSLRYPQ-NLRWUALESA-N | 278.4 | 1.653 | 0 | 10 | CDAE | null | CCCN[C@H](C[C@H]1[C@@H]2CCC[C@@H]21)[C@@H](O)c1cnnn1C | false | CCCCC(CC1C2CCCC21)C(C)C1CCCC1C | c1nn[nH]c1CCCC1C2CCCC12 | 278.4 | 76.9825 | 1.6529 | 5 | 2 |
CS(=O)(=O)N1CCC(C[C@]2(F)CC[C@@H](N)C2)CC1 | 709,173,476 | AZBBIOUGQSAWHD-VXGBXAGGSA-N | 278.393 | 1.268 | 0 | 10 | CDAE | null | CS(=O)(=O)N1CCC(C[C@]2(F)CC[C@@H](N)C2)CC1 | true | CC1CCC(C)(CC2CCC(C(C)(C)C)CC2)C1 | C1CCC(CC2CCNCC2)C1 | 278.393 | 69.4232 | 1.2676 | 3 | 1 |
Cc1nc(C)c([C@H](C)NC(=O)N2C[C@@H](C)[C@@H]2C(=O)O)s1 | 2,155,720,151 | UVEVCXPSYVMLDR-KDILMLJESA-N | 297.38 | 1.935 | 0 | 10 | CDAE | null | Cc1nc(C)c([C@H](C)NC(=O)N2C[C@@H](C)[C@@H]2C(=O)O)s1 | true | CC1CC(C)C(C(C)CC(C)C2CC(C)C2C(C)C)C1 | O=C(NCc1cncs1)N1CCC1 | 297.38 | 75.8285 | 1.93544 | 4 | 2 |
CN[C@](CN(C)CC(C)(C)C)(CC1(C)CC1)C(N)=O | 2,142,889,363 | RUQXPGQMRFKZSN-HNNXBMFYSA-N | 269.433 | 1.598 | 0 | 10 | CDAE | null | CN[C@](CN(C)CC(C)(C)C)(CC1(C)CC1)C(N)=O | true | CCC(CC(C)CC(C)(C)C)(CC1(C)CC1)C(C)C | C1CC1 | 269.433 | 79.8951 | 1.598 | 3 | 2 |
FC1(F)CCOC[C@H]1CN[C@H]1CC[C@H]2CCN[C@H]1C2 | 1,974,466,024 | GADQUPQBABMOQK-RNJOBUHISA-N | 274.355 | 1.778 | 0 | 10 | CDAE | null | FC1(F)CCOC[C@H]1CN[C@H]1CC[C@H]2CCN[C@H]1C2 | true | CC1(C)CCCCC1CCC1CCC2CCCC1C2 | C1COCC(CNC2CCC3CCNC2C3)C1 | 274.355 | 69.4124 | 1.7784 | 3 | 2 |
CC1(COc2nc(Cl)nc(N3CCOCC3)n2)CCC1 | 2,192,152,883 | IDANWMCTUPJZDW-UHFFFAOYSA-N | 298.774 | 1.931 | 0 | 10 | CDAE | null | CC1(COc2nc(Cl)nc(N3CCOCC3)n2)CCC1 | true | CC1CC(CCC2(C)CCC2)CC(C2CCCCC2)C1 | c1nc(OCC2CCC2)nc(N2CCOCC2)n1 | 298.774 | 75.322 | 1.9306 | 6 | 0 |
CC(C)c1ncc(N)c(N2C[C@@H](O)CC3(CCC3)C2)n1 | 2,281,258,492 | NSRZMABKSSFFJS-NSHDSACASA-N | 276.384 | 1.924 | 0 | 10 | CDAE | null | CC(C)c1ncc(N)c(N2C[C@@H](O)CC3(CCC3)C2)n1 | true | CC1CC(C2CC(C(C)C)CCC2C)CC2(CCC2)C1 | c1cc(N2CCCC3(CCC3)C2)ncn1 | 276.384 | 79.6542 | 1.9235 | 5 | 2 |
Oc1cccc(CNc2nccc3nsnc23)n1 | 2,033,694,126 | OAWRVPBPTPMBFD-UHFFFAOYSA-N | 259.294 | 1.799 | 0 | 10 | CDAE | null | Oc1cccc(CNc2nccc3nsnc23)n1 | true | CC1CCCC(CCC2CCCC3CCCC32)C1 | c1ccc(CNc2nccc3nsnc23)nc1 | 259.294 | 68.4385 | 1.799 | 7 | 2 |
CCC[C@H](N)[C@](C)(CC(=O)O)CS(=O)(=O)C(C)C | 2,058,477,815 | LZTWBLBUPRLERM-CMPLNLGQSA-N | 279.402 | 1.418 | 0 | 10 | CDAE | null | CCC[C@H](N)[C@](C)(CC(=O)O)CS(=O)(=O)C(C)C | true | CCCC(C)C(C)(CC(C)C)CC(C)(C)C(C)C | 279.402 | 72.166 | 1.418 | 4 | 2 | |
Cc1csc(CN(C)C(=O)[C@H]2C[C@@H](F)CN2)n1 | 707,601,915 | XYXWOOYQYQLKPT-RKDXNWHRSA-N | 257.334 | 1.11 | 0 | 10 | CDAE | null | Cc1csc(CN(C)C(=O)[C@H]2C[C@@H](F)CN2)n1 | true | CC1CCC(CC(C)C(C)C2CCC(C)C2)C1 | O=C(NCc1nccs1)C1CCCN1 | 257.334 | 64.6287 | 1.10992 | 4 | 1 |
CN1CCC[C@@H]2CCN(c3cc(C=O)ccn3)C[C@H]21 | 2,335,559,145 | ADDSNPMTAKEAHL-ZIAGYGMSSA-N | 259.353 | 1.815 | 0 | 10 | CDAE | null | CN1CCC[C@@H]2CCN(c3cc(C=O)ccn3)C[C@H]21 | true | CCC1CCCC(C2CCC3CCCC(C)C3C2)C1 | c1ccc(N2CCC3CCCNC3C2)nc1 | 259.353 | 75.5965 | 1.8146 | 4 | 0 |
N[C@@H]1CCOCC[C@@H]1CN1CCCC[C@]12CCOC2 | 2,120,581,208 | QHVKHVYZBJXPCF-RBSFLKMASA-N | 268.401 | 1.385 | 0 | 10 | CDAE | null | N[C@@H]1CCOCC[C@@H]1CN1CCCC[C@]12CCOC2 | true | CC1CCCCCC1CC1CCCCC12CCCC2 | C1COCCC(CN2CCCCC23CCOC3)C1 | 268.401 | 75.1094 | 1.3853 | 4 | 1 |
Cc1cc(N)cc(N[C@H]2CC[C@@H]2S(C)(=O)=O)c1 | 2,303,212,806 | ZSJQTDFSNXLZGX-RYUDHWBXSA-N | 254.355 | 1.565 | 0 | 10 | CDAE | null | Cc1cc(N)cc(N[C@H]2CC[C@@H]2S(C)(=O)=O)c1 | true | CC1CC(C)CC(CC2CCC2C(C)(C)C)C1 | c1ccc(NC2CCC2)cc1 | 254.355 | 70.8679 | 1.56472 | 4 | 2 |
COc1ccc(NC(=O)CCC[S@](=O)C2CC2)c(N)c1 | 2,178,120,139 | NZHSNRFQIIKRES-FQEVSTJZSA-N | 296.392 | 1.907 | 0 | 10 | CDAE | null | COc1ccc(NC(=O)CCC[S@](=O)C2CC2)c(N)c1 | true | CCC1CCC(CC(C)CCCC(C)C2CC2)C(C)C1 | O=C(CCCS(=O)C1CC1)Nc1ccccc1 | 296.392 | 81.3015 | 1.9072 | 4 | 2 |
Cc1nccn1[C@@H](C)[C@H](C[C@@H]1[C@@H](C)C1(F)F)NN | 2,310,571,043 | GJWVVPIRZMDWAA-MKHNBGRSSA-N | 258.316 | 1.876 | 0 | 10 | CDAE | null | Cc1nccn1[C@@H](C)[C@H](C[C@@H]1[C@@H](C)C1(F)F)NN | true | CCC(CC1C(C)C1(C)C)C(C)C1CCCC1C | c1cn(CCCC2CC2)cn1 | 258.316 | 65.0041 | 1.87572 | 4 | 2 |
Cc1nccc([C@@]2(OCC(=O)O)CCC[C@H](N)C2)c1C | 2,292,496,139 | LRVQHPDCUAUTDN-SWLSCSKDSA-N | 278.352 | 1.896 | 0 | 10 | CDAE | null | Cc1nccc([C@@]2(OCC(=O)O)CCC[C@H](N)C2)c1C | true | CC(C)CCC1(C2CCCC(C)C2C)CCCC(C)C1 | c1cc(C2CCCCC2)ccn1 | 278.352 | 75.4202 | 1.89624 | 4 | 2 |
C[C@H](N)CCC[C@@H](C)C(=O)N1CCC[C@@]1(C)CO | 723,016,619 | WDCCMCLXCGABDL-DYEKYZERSA-N | 256.39 | 1.513 | 0 | 10 | CDAE | null | C[C@H](N)CCC[C@@H](C)C(=O)N1CCC[C@@]1(C)CO | true | CCC1(C)CCCC1C(C)C(C)CCCC(C)C | C1CCNC1 | 256.39 | 73.1022 | 1.5134 | 3 | 2 |
Nc1cnc(C2CC2)nc1N1CC[C@H](N)C2(CCC2)C1 | 2,286,669,202 | QPCYMEMSEKTFMJ-LBPRGKRZSA-N | 273.384 | 1.644 | 0 | 10 | CDAE | null | Nc1cnc(C2CC2)nc1N1CC[C@H](N)C2(CCC2)C1 | true | CC1CCC(C2CC2)CC1C1CCC(C)C2(CCC2)C1 | c1cc(N2CCCC3(CCC3)C2)nc(C2CC2)n1 | 273.384 | 79.5088 | 1.6439 | 5 | 2 |
O=C(O)[C@H]1[C@@H]2C[C@H]1N(C(=O)Nc1ccccc1F)C2 | 2,333,059,558 | WPBFAODGHNBYDL-ONOSFVFSSA-N | 264.256 | 1.763 | 0 | 10 | CDAE | null | O=C(O)[C@H]1[C@@H]2C[C@H]1N(C(=O)Nc1ccccc1F)C2 | true | CC(C)C1C2CC(C(C)CC3CCCCC3C)C1C2 | O=C(Nc1ccccc1)N1CC2CC1C2 | 264.256 | 65.1455 | 1.7625 | 2 | 2 |
CN(C)CC[C@@H]1CCCCN1C[C@@]1(CO)CCOC1 | 701,554,363 | BAOGBIRVYCAXCC-LSDHHAIUSA-N | 270.417 | 1.192 | 0 | 10 | CDAE | null | CN(C)CC[C@@H]1CCCCN1C[C@@]1(CO)CCOC1 | true | CCC1(CC2CCCCC2CCC(C)C)CCCC1 | C1CCN(CC2CCOC2)CC1 | 270.417 | 77.3378 | 1.1916 | 4 | 1 |
CCc1nn(CC)c(Cn2cc(O)n(C)c2=O)c1Cl | 2,265,959,990 | VLULMOFQQJBEKF-UHFFFAOYSA-N | 284.747 | 1.373 | 0 | 10 | CDAE | null | CCc1nn(CC)c(Cn2cc(O)n(C)c2=O)c1Cl | true | CCC1CC(CC)C(CC2CC(C)C(C)C2C)C1C | O=c1[nH]ccn1Cc1ccn[nH]1 | 284.747 | 72.7288 | 1.3729 | 6 | 1 |
C[C@@H]1CCS[C@@H]1CNC(=O)NCc1cc(C(=O)O)no1 | 2,150,842,724 | YLBXKHGKHIGUCY-GMSGAONNSA-N | 299.352 | 1.314 | 0 | 10 | CDAE | null | C[C@@H]1CCS[C@@H]1CNC(=O)NCc1cc(C(=O)O)no1 | true | CC(CCC1CCC(C(C)C)C1)CCC1CCCC1C | O=C(NCc1ccno1)NCC1CCCS1 | 299.352 | 73.7277 | 1.3136 | 5 | 3 |
CCCN(C)CCN[C@@]1(C(=O)O)CCCS[C@@H]1C | 2,322,255,154 | IPSIRIJWHNQSFR-YPMHNXCESA-N | 274.43 | 1.657 | 0 | 10 | CDAE | null | CCCN(C)CCN[C@@]1(C(=O)O)CCCS[C@@H]1C | true | CCCC(C)CCCC1(C(C)C)CCCCC1C | C1CCSCC1 | 274.43 | 77.3115 | 1.6567 | 4 | 2 |
C[C@]1(CN[C@H]2CCC[C@H]2S(C)(=O)=O)CCCCN1 | 2,319,225,644 | JJOAOBZXPQRIEV-YNEHKIRRSA-N | 274.43 | 1.074 | 0 | 10 | CDAE | null | C[C@]1(CN[C@H]2CCC[C@H]2S(C)(=O)=O)CCCCN1 | true | CC1(CCC2CCCC2C(C)(C)C)CCCCC1 | C1CCC(CNC2CCCC2)NC1 | 274.43 | 74.5322 | 1.0739 | 4 | 2 |
CN(C)C(=O)[C@@H]1CCCN([C@H]2CCCC[C@@H]2N)C1 | 2,027,189,690 | YWBLKFBRULABNU-AGIUHOORSA-N | 253.39 | 1.057 | 0 | 10 | CDAE | null | CN(C)C(=O)[C@@H]1CCCN([C@H]2CCCC[C@@H]2N)C1 | true | CC(C)C(C)C1CCCC(C2CCCCC2C)C1 | C1CCC(N2CCCCC2)CC1 | 253.39 | 73.2224 | 1.0565 | 3 | 1 |
CC(C)CNC[C@@H]1CC[C@H]1N1CCn2cncc2C1 | 2,270,999,314 | QYWBMXYFWCHIEW-DZGCQCFKSA-N | 262.401 | 1.723 | 0 | 10 | CDAE | null | CC(C)CNC[C@@H]1CC[C@H]1N1CCn2cncc2C1 | true | CC(C)CCCC1CCC1C1CCC2CCCC2C1 | c1ncn2c1CN(C1CCC1)CC2 | 262.401 | 76.8567 | 1.7229 | 4 | 1 |
NC[C@@H]1CCCN(c2n[nH]c([C@@H]3CCC[C@H]4C[C@H]43)n2)C1 | 694,374,521 | VYOVSMZMVHPASA-WUHRBBMRSA-N | 275.4 | 1.883 | 0 | 10 | CDAE | null | NC[C@@H]1CCCN(c2n[nH]c([C@@H]3CCC[C@H]4C[C@H]43)n2)C1 | true | CCC1CCCC(C2CCC(C3CCCC4CC43)C2)C1 | C1CCN(c2n[nH]c(C3CCCC4CC43)n2)CC1 | 275.4 | 78.5631 | 1.8834 | 4 | 2 |
COC[C@@H]1CCCN([C@]2(CN)CCOCC2(C)C)C1 | 2,092,781,609 | JRXOXLADYBSXJA-HIFRSBDPSA-N | 270.417 | 1.489 | 0 | 10 | CDAE | null | COC[C@@H]1CCCN([C@]2(CN)CCOCC2(C)C)C1 | true | CCCC1CCCC(C2(CC)CCCCC2(C)C)C1 | C1CCN(C2CCOCC2)CC1 | 270.417 | 77.1754 | 1.4888 | 4 | 1 |
CC(C)CC[C@H](N)C(=O)N1CC[C@@H](N(C)C)[C@H]1C | 704,514,635 | ICHSYBLNFSRYFT-FRRDWIJNSA-N | 255.406 | 1.301 | 0 | 10 | CDAE | null | CC(C)CC[C@H](N)C(=O)N1CC[C@@H](N(C)C)[C@H]1C | true | CC(C)CCC(C)C(C)C1CCC(C(C)C)C1C | C1CCNC1 | 255.406 | 75.3144 | 1.3009 | 3 | 1 |
CC(C)NC[C@]1(CN2[C@H]3CC[C@H](C3)[C@H]2CO)CCOC1 | 2,355,775,403 | TZAGBYIZAGXKJA-QXSJWSMHSA-N | 282.428 | 1.236 | 0 | 10 | CDAE | null | CC(C)NC[C@]1(CN2[C@H]3CC[C@H](C3)[C@H]2CO)CCOC1 | true | CCC1C2CCC(C2)C1CC1(CCC(C)C)CCCC1 | C1CC(CN2CC3CCC2C3)CO1 | 282.428 | 79.7165 | 1.2363 | 4 | 2 |
N=C(NO)C1CC(NC(=O)C[C@H]2C[C@H]2C(F)(F)F)C1 | 2,128,787,980 | XEYPQSJFCVCBON-LFHVAVFRSA-N | 279.262 | 1.426 | 0 | 10 | CDAE | null | N=C(NO)C1CC(NC(=O)C[C@H]2C[C@H]2C(F)(F)F)C1 | true | CCC(C)C1CC(CC(C)CC2CC2C(C)(C)C)C1 | O=C(CC1CC1)NC1CCC1 | 279.262 | 59.5726 | 1.42577 | 3 | 4 |
COCCNCc1cccc(N2CC[C@H]2C(C)(C)O)n1 | 2,191,157,646 | LBCVZYGLSIZOCU-ZDUSSCGKSA-N | 279.384 | 1.167 | 0 | 10 | CDAE | null | COCCNCc1cccc(N2CC[C@H]2C(C)(C)O)n1 | true | CCCCCCC1CCCC(C2CCC2C(C)(C)C)C1 | c1ccc(N2CCC2)nc1 | 279.384 | 79.8685 | 1.1672 | 5 | 2 |
COC[C@H](CCNc1nc(C2CC2)ns1)OC | 664,166,407 | PTQJDOQLSSFJML-VIFPVBQESA-N | 257.359 | 1.879 | 0 | 10 | CDAE | null | COC[C@H](CCNc1nc(C2CC2)ns1)OC | true | CCCC(CC)CCCC1CCC(C2CC2)C1 | c1nc(C2CC2)ns1 | 257.359 | 67.6637 | 1.8789 | 6 | 1 |
CCN[C@H](CN1C[C@H]2CN(C)C[C@@]2(C)C1)C1CCC1 | 2,138,802,190 | RKQHFOVHAKZATI-OAGGEKHMSA-N | 265.445 | 1.648 | 0 | 10 | CDAE | null | CCN[C@H](CN1C[C@H]2CN(C)C[C@@]2(C)C1)C1CCC1 | true | CCCC(CC1CC2CC(C)CC2(C)C1)C1CCC1 | C1CC(CCN2CC3CNCC3C2)C1 | 265.445 | 80.3397 | 1.6481 | 3 | 1 |
Cc1nc(Cl)c(C=O)c(N2C[C@@H]3CN(C)C[C@]3(C)C2)n1 | 702,375,531 | NSYTZAHNGDOLTO-IINYFYTJSA-N | 294.786 | 1.639 | 0 | 10 | CDAE | null | Cc1nc(Cl)c(C=O)c(N2C[C@@H]3CN(C)C[C@]3(C)C2)n1 | true | CCC1C(C)CC(C)CC1C1CC2CC(C)CC2(C)C1 | c1cc(N2CC3CNCC3C2)ncn1 | 294.786 | 78.4735 | 1.63882 | 5 | 0 |
Cc1c(C(=O)O)ccnc1N[C@@H](CC(C)C)C(N)=O | 2,264,418,378 | NFXHNWHLDONRAQ-JTQLQIEISA-N | 265.313 | 1.4 | 0 | 10 | CDAE | null | Cc1c(C(=O)O)ccnc1N[C@@H](CC(C)C)C(N)=O | true | CC(C)CC(CC1CCCC(C(C)C)C1C)C(C)C | c1ccncc1 | 265.313 | 71.9934 | 1.40012 | 4 | 3 |
O[C@@H]1CC[C@@]12CCCN([C@H]1CC[C@@H]3NCC[C@@H]3C1)C2 | 2,331,649,994 | MDWIBRGTCGCISD-LYYZXLFJSA-N | 264.413 | 1.754 | 0 | 10 | CDAE | null | O[C@@H]1CC[C@@]12CCCN([C@H]1CC[C@@H]3NCC[C@@H]3C1)C2 | true | CC1CCC12CCCC(C1CCC3CCCC3C1)C2 | C1CN(C2CCC3NCCC3C2)CC2(C1)CCC2 | 264.413 | 76.0175 | 1.7539 | 3 | 2 |
COCCS(=O)(=O)CCN[C@@H]1C[C@H](C)CC[C@@H]1C | 2,084,100,498 | LVYYJBUWXSPZPA-FRRDWIJNSA-N | 277.43 | 1.462 | 0 | 10 | CDAE | null | COCCS(=O)(=O)CCN[C@@H]1C[C@H](C)CC[C@@H]1C | true | CCCCC(C)(C)CCCC1CC(C)CCC1C | C1CCCCC1 | 277.43 | 74.4995 | 1.4619 | 4 | 1 |
NO[C@@H](C(=O)Nc1cccc(-n2ccnc2)c1)C1CC1 | 708,728,004 | YXDAKYSRQZKMIX-CYBMUJFWSA-N | 272.308 | 1.48 | 0 | 10 | CDAE | null | NO[C@@H](C(=O)Nc1cccc(-n2ccnc2)c1)C1CC1 | true | CCC(C(C)CC1CCCC(C2CCCC2)C1)C1CC1 | O=C(CC1CC1)Nc1cccc(-n2ccnc2)c1 | 272.308 | 73.9781 | 1.4797 | 5 | 2 |
COC(=O)CCC(=O)CN1CC[C@@H](OC)[C@@H]1C(C)(C)C | 2,234,389,165 | AVYLJXHAZXSELK-TZMCWYRMSA-N | 285.384 | 1.644 | 0 | 10 | CDAE | null | COC(=O)CCC(=O)CN1CC[C@@H](OC)[C@@H]1C(C)(C)C | true | CCC(C)CCC(C)CC1CCC(CC)C1C(C)(C)C | C1CCNC1 | 285.384 | 76.487 | 1.6441 | 5 | 0 |
O=C(NC[C@@H]1C[C@H]1CF)[C@@]12CCCC[C@@H]1NCC2 | 2,310,930,642 | SBESOAOUFOUKKG-ZJQBRPOHSA-N | 254.349 | 1.631 | 0 | 10 | CDAE | null | O=C(NC[C@@H]1C[C@H]1CF)[C@@]12CCCC[C@@H]1NCC2 | true | CCC1CC1CCC(C)C12CCCCC1CCC2 | O=C(NCC1CC1)C12CCCCC1NCC2 | 254.349 | 67.8904 | 1.6305 | 2 | 2 |
CCN=c1[nH]ccc(N[C@H]2CCNC[C@@H]2OCC)c1C | 2,173,898,569 | PKZAPRHITDPUMJ-KBPBESRZSA-N | 278.4 | 1.423 | 0 | 10 | CDAE | null | CCN=c1[nH]ccc(N[C@H]2CCNC[C@@H]2OCC)c1C | true | CCCC1CCCCC1CC1CCCC(CCC)C1C | N=c1cc(NC2CCNCC2)cc[nH]1 | 278.4 | 81.9451 | 1.42262 | 4 | 3 |
CC(C)C[C@@H](CC(=O)O)NC(=O)N[C@@H]1C[C@H]2CC[C@@H]1O2 | 2,354,246,305 | IOGWETAOSJILSE-QCNOEVLYSA-N | 284.356 | 1.495 | 0 | 10 | CDAE | null | CC(C)C[C@@H](CC(=O)O)NC(=O)N[C@@H]1C[C@H]2CC[C@@H]1O2 | true | CC(C)CC(CC(C)C)CC(C)CC1CC2CCC1C2 | C1CC2CCC1O2 | 284.356 | 73.4632 | 1.4949 | 3 | 3 |
CC(F)(F)C1CN(Cc2cccc(CCN)n2)C1 | 2,042,226,614 | ZNUSHMOLDILJLQ-UHFFFAOYSA-N | 255.312 | 1.67 | 0 | 10 | CDAE | null | CC(F)(F)C1CN(Cc2cccc(CCN)n2)C1 | true | CCCC1CCCC(CC2CC(C(C)(C)C)C2)C1 | c1ccc(CN2CCC2)nc1 | 255.312 | 66.3834 | 1.6698 | 3 | 1 |
COC(=O)C1CC(O)([C@@H](N)c2nc(C)c(C)s2)C1 | 2,030,969,869 | YEWOAANMIWMCII-XEVUQIKYSA-N | 270.354 | 1.074 | 0 | 10 | CDAE | null | COC(=O)C1CC(O)([C@@H](N)c2nc(C)c(C)s2)C1 | true | CCC(C)C1CC(C)(C(C)C2CC(C)C(C)C2)C1 | c1csc(CC2CCC2)n1 | 270.354 | 68.2062 | 1.07384 | 6 | 2 |
Cc1nc2cc([C@@H](CN(C)C)C(=O)O)ccc2n1C | 216,396,350 | NYBVZSJFXCRHDN-LLVKDONJSA-N | 261.325 | 1.612 | 0 | 10 | CDAE | null | Cc1nc2cc([C@@H](CN(C)C)C(=O)O)ccc2n1C | true | CC(C)CC(C(C)C)C1CCC2C(CC(C)C2C)C1 | c1ccc2[nH]cnc2c1 | 261.325 | 74.3818 | 1.61152 | 4 | 1 |
CC[C@H]1CN(c2ccc([C@@H](C)O)nn2)[C@@H](C)CO1 | 2,034,537,099 | WDJCJBXABWHDDE-AXFHLTTASA-N | 251.33 | 1.534 | 0 | 10 | CDAE | null | CC[C@H]1CN(c2ccc([C@@H](C)O)nn2)[C@@H](C)CO1 | true | CCC1CCC(C)C(C2CCC(C(C)C)CC2)C1 | c1cnnc(N2CCOCC2)c1 | 251.33 | 69.5048 | 1.5336 | 5 | 1 |
CC(C)[C@H](COC[C@H]1COCCCO1)C(N)=S | 1,925,863,543 | XZNNZHVBQQQNSE-MNOVXSKESA-N | 261.387 | 1.367 | 0 | 10 | CDAE | null | CC(C)[C@H](COC[C@H]1COCCCO1)C(N)=S | true | CC(C)C(CCCC1CCCCCC1)C(C)C | C1COCCOC1 | 261.387 | 71.1084 | 1.3668 | 4 | 1 |
COC[C@H]1CN([C@@]2(CN)COCC2(C)C)CC1(C)C | 2,118,623,954 | DRXMHPWTYXJZFT-DOMZBBRYSA-N | 270.417 | 1.345 | 0 | 10 | CDAE | null | COC[C@H]1CN([C@@]2(CN)COCC2(C)C)CC1(C)C | true | CCCC1CC(C2(CC)CCCC2(C)C)CC1(C)C | C1CCN(C2CCOC2)C1 | 270.417 | 77.1054 | 1.3447 | 4 | 1 |
Oc1ccn([C@H]2COC3(CCC3)[C@@H]2O)c(=S)n1 | 2,025,824,013 | DHLAHCOCVPZJRT-IONNQARKSA-N | 254.311 | 1.173 | 0 | 10 | CDAE | null | Oc1ccn([C@H]2COC3(CCC3)[C@@H]2O)c(=S)n1 | true | CC1CCC(C2CCC3(CCC3)C2C)C(C)C1 | S=c1ncccn1C1COC2(CCC2)C1 | 254.311 | 62.3036 | 1.17309 | 6 | 2 |
CCOC(=O)c1ncc(CN[C@H]2CCCOC2)s1 | 711,465,112 | MRCDJXZOBUWRMB-VIFPVBQESA-N | 270.354 | 1.588 | 0 | 10 | CDAE | null | CCOC(=O)c1ncc(CN[C@H]2CCCOC2)s1 | true | CCCC(C)C1CCC(CCC2CCCCC2)C1 | c1ncc(CNC2CCCOC2)s1 | 270.354 | 68.7512 | 1.5884 | 6 | 1 |
COCCC(=O)N(C)CCCNCc1ccccn1 | 1,716,523,903 | VLYPRDVADPLQGD-UHFFFAOYSA-N | 265.357 | 1.056 | 0 | 10 | CDAE | null | COCCC(=O)N(C)CCCNCc1ccccn1 | true | CCCCC(C)C(C)CCCCCC1CCCCC1 | c1ccncc1 | 265.357 | 74.6907 | 1.0562 | 4 | 1 |
CSC1CCN([C@](C)(CN)C[C@H]2CCOC2)CC1 | 689,751,385 | ISYAWUVGVZJUGX-OCCSQVGLSA-N | 272.458 | 1.958 | 0 | 10 | CDAE | null | CSC1CCN([C@](C)(CN)C[C@H]2CCOC2)CC1 | true | CCC1CCC(C(C)(CC)CC2CCCC2)CC1 | C1CCN(CCC2CCOC2)CC1 | 272.458 | 79.1124 | 1.9578 | 4 | 1 |
CO[C@H]1CN(C(=O)NCCc2ccoc2)CC[C@H]1C | 661,768,175 | STYFQCCUKPFWFF-YPMHNXCESA-N | 266.341 | 1.889 | 0 | 10 | CDAE | null | CO[C@H]1CN(C(=O)NCCc2ccoc2)CC[C@H]1C | true | CCC1CC(C(C)CCCC2CCCC2)CCC1C | O=C(NCCc1ccoc1)N1CCCCC1 | 266.341 | 71.9617 | 1.8885 | 3 | 1 |
O=C(Nc1ccc2c(c1)CNC2)C(=O)N[C@@H]1CC[C@H]2C[C@H]2C1 | 647,500,029 | WCZSJYBFPPHVOH-VHRBIJSZSA-N | 299.374 | 1.533 | 0 | 10 | CDAE | null | O=C(Nc1ccc2c(c1)CNC2)C(=O)N[C@@H]1CC[C@H]2C[C@H]2C1 | true | CC(CC1CCC2CCCC2C1)C(C)CC1CCC2CC2C1 | O=C(Nc1ccc2c(c1)CNC2)C(=O)NC1CCC2CC2C1 | 299.374 | 82.9941 | 1.5331 | 3 | 3 |
CN(c1cc2c(cc1N)C(=O)NC2)[C@H]1[C@H]2[C@H]3C[C@@H]1C[C@H]32 | 2,190,872,416 | NHHAZJKRKRPBHG-WMNHBQHLSA-N | 269.348 | 1.603 | 0 | 10 | CDAE | null | CN(c1cc2c(cc1N)C(=O)NC2)[C@@H]1[C@H]2C[C@@H]3[C@H](C2)[C@@H]31 | false | CC1CCC2CC(C(C)C3C4CC5C(C4)C53)C(C)CC12 | O=C1NCc2cc(NC3C4CC5C(C4)C53)ccc21 | 269.348 | 77.4096 | 1.6028 | 3 | 2 |
CCCn1ccnc(NC2CCC(NC)CC2)c1=O | 91,873,536 | PDVLQBYGZQBTGN-UHFFFAOYSA-N | 264.373 | 1.596 | 0 | 10 | CDAE | null | CCCn1ccnc(NC2CCC(NC)CC2)c1=O | true | CCCC1CCCC(CC2CCC(CC)CC2)C1C | O=c1[nH]ccnc1NC1CCCCC1 | 264.373 | 77.5144 | 1.5958 | 5 | 2 |
CCN[C@@H](C[C@H](C)CC)CN1CCN(C(=O)CC)CC1 | 2,207,656,161 | VGPDFAVCUWIXDB-CABCVRRESA-N | 283.46 | 1.955 | 0 | 10 | CDAE | null | CCN[C@@H](C[C@H](C)CC)CN1CCN(C(=O)CC)CC1 | true | CCCC(CC(C)CC)CC1CCC(C(C)CC)CC1 | C1CNCCN1 | 283.46 | 84.8477 | 1.9549 | 3 | 1 |
C[C@@H]1CS(=O)(=O)C[C@H]1N[C@@H]1c2ccccc2OC1(C)C | 711,703,411 | LCWDHYAKPICLCS-MPKXVKKWSA-N | 295.404 | 1.921 | 0 | 10 | CDAE | null | C[C@@H]1CS(=O)(=O)C[C@H]1N[C@@H]1c2ccccc2OC1(C)C | true | CC1CC(C)(C)CC1CC1C2CCCCC2CC1(C)C | O=S1(=O)CCC(NC2COc3ccccc32)C1 | 295.404 | 78.6315 | 1.9214 | 4 | 1 |
CC[C@@H](N[C@@](COC)(C(=O)O)C(C)C)C(C)(C)O | 2,326,230,595 | XHKXQFMNWMDKQW-ZWNOBZJWSA-N | 261.362 | 1.251 | 0 | 10 | CDAE | null | CC[C@@H](N[C@@](COC)(C(=O)O)C(C)C)C(C)(C)O | true | CCCC(CC(CC)C(C)(C)C)(C(C)C)C(C)C | 261.362 | 70.5933 | 1.2513 | 4 | 3 | |
CC(=O)[C@H](O)[C@@H](CNC(=O)OC(C)(C)C)C(C)C | 1,919,192,542 | IFCMCXHYPSZLEM-QWRGUYRKSA-N | 259.346 | 1.733 | 0 | 10 | CDAE | null | CC(=O)[C@H](O)[C@@H](CNC(=O)OC(C)(C)C)C(C)C | true | CC(CCC(C(C)C)C(C)C(C)C)CC(C)(C)C | 259.346 | 69.2525 | 1.7332 | 4 | 2 | |
COC1(C(F)(F)F)CC(NC[C@]2(O)CCSC2)C1 | 2,038,705,026 | SENUQKIDDFHNHK-HWOCKDDLSA-N | 285.331 | 1.554 | 0 | 10 | CDAE | null | COC1(C(F)(F)F)CC(NC[C@]2(O)CCSC2)C1 | true | CCC1(C(C)(C)C)CC(CCC2(C)CCCC2)C1 | C1CC(NCC2CCSC2)C1 | 285.331 | 63.7115 | 1.5539 | 4 | 2 |
CO[C@]1(COC(=O)N2C[C@H]3CCC[C@H]3C2)CCCNC1 | 2,176,373,282 | QAJIOIULMBPCBA-VNHYZAJKSA-N | 282.384 | 1.624 | 0 | 10 | CDAE | null | CO[C@]1(COC(=O)N2C[C@H]3CCC[C@H]3C2)CCCNC1 | true | CCC1(CCC(C)C2CC3CCCC3C2)CCCCC1 | O=C(OCC1CCCNC1)N1CC2CCCC2C1 | 282.384 | 75.5957 | 1.6235 | 4 | 1 |
CCCCC(=O)N[C@H]1[C@H]2C[C@H]1N(C(=O)c1oncc1C)C2 | 1,410,493,674 | OAMLFPRDTYDUCP-LOWVWBTDSA-N | 291.351 | 1.502 | 0 | 10 | CDAE | null | CCCCC(=O)N[C@H]1[C@H]2C[C@H]1N(C(=O)c1oncc1C)C2 | true | CCCCC(C)CC1C2CC(C(C)C3CCCC3C)C1C2 | O=C(c1ccno1)N1CC2CC1C2 | 291.351 | 75.6272 | 1.50232 | 4 | 1 |
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