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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CO[C@@H]1C[C@](N[C@@]2(C)CCOC2)(C(=O)O)C1(C)C | 2,324,153,417 | KNTDCNRWJCQVKB-ICCXJUOJSA-N | 257.33 | 1.023 | 0 | 10 | CDAE | null | CO[C@@H]1C[C@](N[C@@]2(C)CCOC2)(C(=O)O)C1(C)C | true | CCC1CC(CC2(C)CCCC2)(C(C)C)C1(C)C | C1CC(NC2CCOC2)C1 | 257.33 | 66.5385 | 1.0233 | 4 | 2 |
Cc1cc([C@H](C[C@H]2CO[C@]3(C)C[C@H]2C3)NN)no1 | 2,316,066,766 | SXNMDAFUYKFMQM-MRBYEJRBSA-N | 251.33 | 1.693 | 0 | 10 | CDAE | null | Cc1cc([C@H](C[C@H]2CO[C@]3(C)C[C@H]2C3)NN)no1 | true | CCC(CC1CCC2(C)CC1C2)C1CCC(C)C1 | c1cc(CCC2COC3CC2C3)no1 | 251.33 | 66.4921 | 1.69262 | 5 | 2 |
C[C@H](CN(C)C(=O)C(C)(F)F)NC(=O)[C@@H]1C[C@H]1C | 1,280,971,588 | DCKNKXCDFZZJEI-IWSPIJDZSA-N | 262.3 | 1.261 | 0 | 10 | CDAE | null | C[C@H](CN(C)C(=O)C(C)(F)F)NC(=O)[C@@H]1C[C@H]1C | true | CC(CC(C)C1CC1C)CC(C)C(C)C(C)(C)C | C1CC1 | 262.3 | 63.1337 | 1.2607 | 2 | 1 |
CN[C@@H](Cc1ccncc1)c1ncc(Cl)n1C | 2,000,297,840 | HXFHYDADHNXUNI-JTQLQIEISA-N | 250.733 | 1.972 | 0 | 10 | CDAE | null | CN[C@@H](Cc1ccncc1)c1ncc(Cl)n1C | true | CCC(CC1CCCCC1)C1CCC(C)C1C | c1cc(CCc2ncc[nH]2)ccn1 | 250.733 | 67.9597 | 1.9717 | 4 | 1 |
CN(Cc1ccco1)C(=O)CN1CC[C@H](O)[C@@H]2CC[C@H]21 | 2,190,246,328 | JJYQLDAPRPFXPC-MCIONIFRSA-N | 278.352 | 1.083 | 0 | 10 | CDAE | null | CN(Cc1ccco1)C(=O)CN1CC[C@H](O)[C@@H]2CC[C@H]21 | true | CC(CC1CCCC1)C(C)CC1CCC(C)C2CCC12 | O=C(CN1CCCC2CCC21)NCc1ccco1 | 278.352 | 73.8908 | 1.0832 | 4 | 1 |
CCc1cc(C(=O)NC/C=C\CN)cc(Cl)n1 | 706,509,741 | GIECNPXBEKEYHF-ARJAWSKDSA-N | 253.733 | 1.542 | 0 | 10 | CDAE | null | CCc1cc(C(=O)NC/C=C\CN)cc(Cl)n1 | true | CCCCCCC(C)C1CC(C)CC(CC)C1 | c1ccncc1 | 253.733 | 69.1526 | 1.5421 | 3 | 2 |
CN(C)C[C@H](Cc1ccccc1)NC(=O)c1ccncc1 | 298,903,639 | CEBGIRZCSQYTAY-INIZCTEOSA-N | 283.375 | 1.984 | 0 | 10 | CDAE | null | CN(C)C[C@H](Cc1ccccc1)NC(=O)c1ccncc1 | true | CC(C)CC(CC1CCCCC1)CC(C)C1CCCCC1 | O=C(NCCc1ccccc1)c1ccncc1 | 283.375 | 84.1912 | 1.9843 | 3 | 1 |
C[C@]1([C@@H](O)c2cccnc2Br)COCCN1 | 1,993,374,305 | BGRKEGSJHQXAAF-GXSJLCMTSA-N | 287.157 | 1.256 | 0 | 10 | CDAE | null | C[C@]1([C@@H](O)c2cccnc2Br)COCCN1 | true | CC1CCCCC1C(C)C1(C)CCCCC1 | c1cncc(CC2COCCN2)c1 | 287.157 | 64.1235 | 1.256 | 4 | 2 |
COCCCC(=O)N1CC[C@@H](C(=O)O)[C@H](C(C)C)C1 | 2,114,437,690 | FUJJYUGNTSJHIV-NEPJUHHUSA-N | 271.357 | 1.618 | 0 | 10 | CDAE | null | COCCCC(=O)N1CC[C@@H](C(=O)O)[C@H](C(C)C)C1 | true | CCCCCC(C)C1CCC(C(C)C)C(C(C)C)C1 | C1CCNCC1 | 271.357 | 71.7608 | 1.6183 | 3 | 1 |
NCC1(C(=O)NC[C@H]2CC[C@@H](O)C2)CCCCCC1 | 227,780,561 | ITBVDBZKMNNPPZ-QWHCGFSZSA-N | 268.401 | 1.563 | 0 | 10 | CDAE | null | NCC1(C(=O)NC[C@H]2CC[C@@H](O)C2)CCCCCC1 | true | CCC1(C(C)CCC2CCC(C)C2)CCCCCC1 | O=C(NCC1CCCC1)C1CCCCCC1 | 268.401 | 75.5469 | 1.5629 | 3 | 3 |
C[C@@H]1CNC[C@]1(C)C(=O)N(C)CCC(F)(F)F | 702,460,483 | ZZMCDEIENOGTSF-SCZZXKLOSA-N | 252.28 | 1.643 | 0 | 10 | CDAE | null | C[C@@H]1CNC[C@]1(C)C(=O)N(C)CCC(F)(F)F | true | CC(CCC(C)(C)C)C(C)C1(C)CCCC1C | C1CCNC1 | 252.28 | 58.4497 | 1.6428 | 2 | 1 |
C[C@H]1C[C@H]1CC1(CNC(C)(C)C)CS(=O)(=O)C1 | 1,942,240,608 | DEEGFOZIZWCQTN-QWRGUYRKSA-N | 259.415 | 1.835 | 0 | 10 | CDAE | null | C[C@H]1C[C@H]1CC1(CNC(C)(C)C)CS(=O)(=O)C1 | true | CC1CC1CC1(CCC(C)(C)C)CC(C)(C)C1 | O=S1(=O)CC(CC2CC2)C1 | 259.415 | 70.7305 | 1.8354 | 3 | 1 |
CO[C@H]1CCCC[C@]1(OCCC(=O)O)c1nncn1C | 2,290,789,910 | OOAHUHCGMKHBQF-GXFFZTMASA-N | 283.328 | 1.091 | 0 | 10 | CDAE | null | CO[C@H]1CCCC[C@]1(OCCC(=O)O)c1nncn1C | true | CCC1CCCCC1(CCCC(C)C)C1CCCC1C | c1nnc(C2CCCCC2)[nH]1 | 283.328 | 70.1508 | 1.0907 | 6 | 1 |
OC1CCC(N2CCOC[C@H]2c2ccco2)CC1 | 2,051,728,338 | HNBNFRWXORJIOU-BPCQOVAHSA-N | 251.326 | 1.956 | 0 | 10 | CDAE | null | OC1CCC(N2CCOC[C@H]2c2ccco2)CC1 | true | CC1CCC(C2CCCCC2C2CCCC2)CC1 | c1coc(C2COCCN2C2CCCCC2)c1 | 251.326 | 67.2368 | 1.9564 | 4 | 1 |
c1cnn([C@H]2C[C@H](N[C@H]3CC[C@@H]4NCC[C@@H]4C3)C2)c1 | 2,329,293,064 | RGAMSCRGTCSGOP-KHMAMNHCSA-N | 260.385 | 1.707 | 0 | 10 | CDAE | null | c1cnn([C@H]2C[C@H](N[C@H]3CC[C@@H]4NCC[C@@H]4C3)C2)c1 | true | C1CCC(C2CC(CC3CCC4CCCC4C3)C2)C1 | c1cnn(C2CC(NC3CCC4NCCC4C3)C2)c1 | 260.385 | 74.9584 | 1.7068 | 4 | 2 |
C[C@]1(NC(=O)CCCF)CCN(C(=O)C=C2CCC2)C1 | 1,705,403,963 | MMWUTIQZHGNVQW-HNNXBMFYSA-N | 282.359 | 1.954 | 0 | 10 | CDAE | null | C[C@]1(NC(=O)CCCF)CCN(C(=O)C=C2CCC2)C1 | true | CCCCC(C)CC1(C)CCC(C(C)CC2CCC2)C1 | O=C(C=C1CCC1)N1CCCC1 | 282.359 | 74.8877 | 1.9536 | 2 | 1 |
CC[C@@H]1[C@H](N2CCC(CCF)CC2)CC[C@]1(N)CO | 2,122,641,258 | FQYDNEDZSNYSJT-KFWWJZLASA-N | 272.408 | 1.936 | 0 | 10 | CDAE | null | CC[C@@H]1[C@H](N2CCC(CCF)CC2)CC[C@]1(N)CO | true | CCCC1CCC(C2CCC(C)(CC)C2CC)CC1 | C1CCN(C2CCCC2)CC1 | 272.408 | 75.6962 | 1.9364 | 3 | 2 |
C[C@H]1C[C@@H](C)C(=O)N1C(=O)C1(Br)CC1 | 1,956,599,517 | DYFGZXCXRKIHAR-RQJHMYQMSA-N | 260.131 | 1.697 | 0 | 10 | CDAE | null | C[C@@H]1C[C@H](C)N(C(=O)C2(Br)CC2)C1=O | false | CC1CC(C)C(C(C)C2(C)CC2)C1C | O=C1CCCN1C(=O)C1CC1 | 260.131 | 55.988 | 1.6974 | 2 | 0 |
Cc1ccc(O)cc1C(=O)N[C@@H]1CC[C@H]2C[C@]21CO | 2,132,099,490 | DCMHQMXGPNPZPW-ZBINZKHDSA-N | 261.321 | 1.591 | 0 | 10 | CDAE | null | Cc1ccc(O)cc1C(=O)N[C@@H]1CC[C@H]2C[C@]21CO | true | CCC12CC1CCC2CC(C)C1CC(C)CCC1C | O=C(NC1CCC2CC21)c1ccccc1 | 261.321 | 70.9578 | 1.59142 | 3 | 3 |
CSCC[C@H](N)CCNC(=O)c1cc(C)cc(C)n1 | 2,090,367,619 | LJTAIPDJZRSIKV-GFCCVEGCSA-N | 281.425 | 1.899 | 0 | 10 | CDAE | null | CSCC[C@H](N)CCNC(=O)c1cc(C)cc(C)n1 | true | CCCCC(C)CCCC(C)C1CC(C)CC(C)C1 | c1ccncc1 | 281.425 | 81.6356 | 1.89874 | 4 | 2 |
CN(C[C@@H]1COCCC(F)(F)[C@H]1O)CC(F)(F)F | 2,035,859,984 | SCSWFRRYJUDKNY-SFYZADRCSA-N | 277.233 | 1.513 | 0 | 10 | CDAE | null | CN(C[C@@H]1COCCC(F)(F)[C@H]1O)CC(F)(F)F | true | CC(CC1CCCCC(C)(C)C1C)CC(C)(C)C | C1CCCOCC1 | 277.233 | 53.4318 | 1.5132 | 3 | 1 |
CC(C)(CN[C@](C)(CCCN)C(=O)O)N1CCCC1 | 2,349,246,006 | LUEHTGPFNCXLFE-CQSZACIVSA-N | 271.405 | 1.033 | 0 | 10 | CDAE | null | CC(C)(CN[C@](C)(CCCN)C(=O)O)N1CCCC1 | true | CCCCC(C)(CCC(C)(C)C1CCCC1)C(C)C | C1CCNC1 | 271.405 | 77.2179 | 1.0326 | 4 | 3 |
COc1c(NN)ncnc1N[C@@H]1C[C@H]2CCCC[C@H]21 | 712,602,202 | WIOQAJAJFGFCMX-OPRDCNLKSA-N | 263.345 | 1.761 | 0 | 10 | CDAE | null | COc1c(NN)ncnc1N[C@@H]1C[C@H]2CCCC[C@H]21 | true | CCC1CCCC(CC2CC3CCCCC32)C1CC | c1cc(NC2CC3CCCCC32)ncn1 | 263.345 | 73.8698 | 1.7614 | 6 | 3 |
CC(C)c1nc(Cl)cc(O[C@]2(C(=O)O)CCNC2)n1 | 2,128,191,552 | DRWBWYPWSMVOMK-GFCCVEGCSA-N | 285.731 | 1.449 | 0 | 10 | CDAE | null | CC(C)c1nc(Cl)cc(O[C@]2(C(=O)O)CCNC2)n1 | true | CC1CC(CC2(C(C)C)CCCC2)CC(C(C)C)C1 | c1cc(OC2CCNC2)ncn1 | 285.731 | 69.6125 | 1.4489 | 5 | 2 |
O=C(Cc1ccc2c(c1)CCC2)NC[C@H]1C[C@@H]1C(=O)O | 715,324,758 | POFTYUYFGSYABZ-KGLIPLIRSA-N | 273.332 | 1.555 | 0 | 10 | CDAE | null | O=C(Cc1ccc2c(c1)CCC2)NC[C@H]1C[C@@H]1C(=O)O | true | CC(CCC1CC1C(C)C)CC1CCC2CCCC2C1 | O=C(Cc1ccc2c(c1)CCC2)NCC1CC1 | 273.332 | 74.4135 | 1.5547 | 2 | 2 |
COC12CCC(CN3CCC(NC(C)=O)CC3)(CC1)C2 | 2,208,479,300 | JLVLZZJDTSDULD-UHFFFAOYSA-N | 280.412 | 1.936 | 0 | 10 | CDAE | null | COC12CCC(CN3CCC(NC(C)=O)CC3)(CC1)C2 | true | CCC12CCC(CC3CCC(CC(C)C)CC3)(CC1)C2 | C1CCN(CC23CCC(CC2)C3)CC1 | 280.412 | 78.5367 | 1.9362 | 3 | 1 |
CN(C(=S)NC1CC1)[C@@H]1CCC12CCOCC2 | 2,302,891,774 | FUTHPGLWQMRVGD-LLVKDONJSA-N | 254.399 | 1.914 | 0 | 10 | CDAE | null | CN(C(=S)NC1CC1)[C@@H]1CCC12CCOCC2 | true | CC(CC1CC1)C(C)C1CCC12CCCCC2 | S=C(NC1CC1)NC1CCC12CCOCC2 | 254.399 | 72.0267 | 1.9143 | 2 | 1 |
CN[C@@H](CN1CCC2(CCOCC2)C1)c1ccns1 | 2,089,281,881 | WQQPNPQHMAGWTC-LBPRGKRZSA-N | 281.425 | 1.906 | 0 | 10 | CDAE | null | CN[C@@H](CN1CCC2(CCOCC2)C1)c1ccns1 | true | CCC(CC1CCC2(CCCCC2)C1)C1CCCC1 | c1cc(CCN2CCC3(CCOCC3)C2)sn1 | 281.425 | 77.4577 | 1.9061 | 5 | 1 |
OC[C@@]1(CN2CCC(n3cccn3)CC2)CCCOC1 | 2,170,668,340 | FXFCWMANSOMFSK-HNNXBMFYSA-N | 279.384 | 1.309 | 0 | 10 | CDAE | null | OC[C@@]1(CN2CCC(n3cccn3)CC2)CCCOC1 | true | CCC1(CC2CCC(C3CCCC3)CC2)CCCCC1 | c1cnn(C2CCN(CC3CCCOC3)CC2)c1 | 279.384 | 76.5098 | 1.3091 | 5 | 1 |
CCO[C@@H]1CN(Cc2cc(C)ccn2)CC[C@H]1NC | 2,343,555,283 | SXZXPWCNHWKCCQ-HUUCEWRRSA-N | 263.385 | 1.589 | 0 | 10 | CDAE | null | CCO[C@@H]1CN(Cc2cc(C)ccn2)CC[C@H]1NC | true | CCCC1CC(CC2CCCC(C)C2)CCC1CC | c1ccc(CN2CCCCC2)nc1 | 263.385 | 77.1297 | 1.58882 | 4 | 1 |
CCn1cnc(C(=O)NC[C@H]2CCC(C)(C)CN2)c1 | 864,088,559 | DWZVYNQTBVMOOD-LLVKDONJSA-N | 264.373 | 1.411 | 0 | 10 | CDAE | null | CCn1cnc(C(=O)NC[C@H]2CCC(C)(C)CN2)c1 | true | CCC1CCC(C(C)CCC2CCC(C)(C)CC2)C1 | O=C(NCC1CCCCN1)c1c[nH]cn1 | 264.373 | 75.0399 | 1.411 | 4 | 2 |
CO[C@@H]1C[C@H](C)CC[C@@H]1N[C@@]1(C(=O)O)CSC[C@@H]1C | 2,347,452,210 | ZCAORKYRVCQWKA-LARJDALCSA-N | 287.425 | 1.986 | 0 | 10 | CDAE | null | CO[C@@H]1C[C@H](C)CC[C@@H]1N[C@@]1(C(=O)O)CSC[C@@H]1C | true | CCC1CC(C)CCC1CC1(C(C)C)CCCC1C | C1CCC(NC2CCSC2)CC1 | 287.425 | 77.5915 | 1.9859 | 4 | 2 |
CCCn1cncc1CNC[C@@H]1CCCC[C@H]1N | 1,971,074,813 | YYFKMCAYMGIKOW-GXTWGEPZSA-N | 250.39 | 1.9 | 0 | 10 | CDAE | null | CCCn1cncc1CNC[C@@H]1CCCC[C@H]1N | true | CCCC1CCCC1CCCC1CCCCC1C | c1ncc(CNCC2CCCCC2)[nH]1 | 250.39 | 74.1581 | 1.9002 | 4 | 2 |
CCN1CCC[C@H](NC(=O)c2ccc(=N)[nH]c2C)C1 | 2,122,132,390 | BIMIKCTZDMYTDU-NSHDSACASA-N | 262.357 | 1.017 | 0 | 10 | CDAE | null | CCN1CCC[C@H](NC(=O)c2ccc(=N)[nH]c2C)C1 | true | CCC1CCCC(CC(C)C2CCC(C)CC2C)C1 | N=c1ccc(C(=O)NC2CCCNC2)c[nH]1 | 262.357 | 73.9866 | 1.01669 | 3 | 3 |
C[C@@](N)(C1=CCC(F)(F)CC1)[C@H]1CCS(=O)(=O)C1 | 2,045,233,688 | UJRHDSLGVNPVGX-WDEREUQCSA-N | 279.352 | 1.884 | 0 | 10 | CDAE | null | C[C@@](N)(C1=CCC(F)(F)CC1)[C@H]1CCS(=O)(=O)C1 | true | CC1(C)CCC(C(C)(C)C2CCC(C)(C)C2)CC1 | O=S1(=O)CCC(CC2=CCCCC2)C1 | 279.352 | 66.2342 | 1.8841 | 3 | 1 |
Cc1cncc(CCN(C)Cc2c(C)ncnc2C)n1 | 2,195,959,845 | PJLFINOXJKDLEB-UHFFFAOYSA-N | 271.368 | 1.866 | 0 | 10 | CDAE | null | Cc1cncc(CCN(C)Cc2c(C)ncnc2C)n1 | true | CC1CCCC(CCC(C)CC2C(C)CCCC2C)C1 | c1cnc(CCNCc2cncnc2)cn1 | 271.368 | 78.313 | 1.86636 | 5 | 0 |
COC(=O)Cc1ccc(CNC(=O)C(F)(F)F)cc1 | 859,270,752 | ISOVLBZIMMTHEA-UHFFFAOYSA-N | 275.226 | 1.581 | 0 | 10 | CDAE | null | COC(=O)Cc1ccc(CNC(=O)C(F)(F)F)cc1 | true | CCC(C)CC1CCC(CCC(C)C(C)(C)C)CC1 | c1ccccc1 | 275.226 | 60.0637 | 1.5806 | 3 | 1 |
N[C@@H]1CC[C@@]2(CCO2)C[C@@H]1CN(CCF)CCF | 2,317,580,678 | IIUFCUCFYMQOOH-JHJVBQTASA-N | 262.344 | 1.514 | 0 | 10 | CDAE | null | N[C@@H]1CC[C@@]2(CCO2)C[C@@H]1CN(CCF)CCF | true | CCCC(CCC)CC1CC2(CCC2)CCC1C | C1CCC2(CC1)CCO2 | 262.344 | 67.0064 | 1.5139 | 3 | 1 |
COCCn1c(CC(C)C)nnc1N1C[C@@H](C)O[C@H](C)C1 | 802,335,133 | VGOPOJUEQAAKIX-CHWSQXEVSA-N | 296.415 | 1.737 | 0 | 10 | CDAE | null | COCCn1c(CC(C)C)nnc1N1C[C@@H](C)O[C@H](C)C1 | true | CCCCC1C(CC(C)C)CCC1C1CC(C)CC(C)C1 | c1nnc(N2CCOCC2)[nH]1 | 296.415 | 82.662 | 1.7366 | 6 | 0 |
CCCOc1cccc(OCc2nnc(CN)s2)c1N | 2,198,924,001 | NCKYTWDXJDUGFJ-UHFFFAOYSA-N | 294.38 | 1.947 | 0 | 10 | CDAE | null | CCCOc1cccc(OCc2nnc(CN)s2)c1N | true | CCCCC1CCCC(CCC2CCC(CC)C2)C1C | c1ccc(OCc2nncs2)cc1 | 294.38 | 78.7728 | 1.9468 | 7 | 2 |
CO[C@]12CC[C@H]1CN(C(=O)c1cccc3c[nH]nc13)C2 | 2,238,737,033 | GLTLDVSPMCUABI-NHYWBVRUSA-N | 271.32 | 1.814 | 0 | 10 | CDAE | null | CO[C@]12CC[C@H]1CN(C(=O)c1cccc3c[nH]nc13)C2 | true | CCC12CCC1CC(C(C)C1CCCC3CCCC31)C2 | O=C(c1cccc2c[nH]nc12)N1CC2CCC2C1 | 271.32 | 74.4612 | 1.8139 | 3 | 1 |
CC1(C)C[C@H](CCN[C@H](C(F)F)[C@@H]2CCOC2)C(=O)N1 | 2,239,527,929 | FZGVOWPFIFXMAP-AXFHLTTASA-N | 290.354 | 1.551 | 0 | 10 | CDAE | null | CC1(C)C[C@H](CCN[C@H](C(F)F)[C@@H]2CCOC2)C(=O)N1 | true | CC(C)C(CCCC1CC(C)(C)CC1C)C1CCCC1 | O=C1NCCC1CCNCC1CCOC1 | 290.354 | 71.6664 | 1.551 | 3 | 2 |
C[C@H](CC1CNC1)[C@@H](O)C[C@@H]1COCCC1(F)F | 2,058,168,176 | DDKJIOYNVHPSMQ-JLLWLGSASA-N | 263.328 | 1.655 | 0 | 10 | CDAE | null | C[C@H](CC1CNC1)[C@@H](O)C[C@@H]1COCCC1(F)F | true | CC(CC1CCC1)C(C)CC1CCCCC1(C)C | C(CCC1CCCOC1)CC1CNC1 | 263.328 | 64.6375 | 1.6548 | 3 | 2 |
CN[C@H](c1cnn(C2CC2)c1)[C@H](O)[C@@H]1[C@H]2COCC[C@H]21 | 2,355,981,070 | RGCZLFMCPDBLLC-GZBLMMOJSA-N | 277.368 | 1.122 | 0 | 10 | CDAE | null | CN[C@H](c1cnn(C2CC2)c1)[C@H](O)[C@H]1[C@@H]2CCOC[C@@H]21 | false | CCC(C1CCC(C2CC2)C1)C(C)C1C2CCCCC21 | c1nn(C2CC2)cc1CCC1C2CCOCC21 | 277.368 | 74.2115 | 1.1219 | 5 | 2 |
CNCC1CCN(c2ccc(N)c3nonc23)CC1 | 1,876,220,753 | YCKLCDMXOJNVMR-UHFFFAOYSA-N | 261.329 | 1.241 | 0 | 10 | CDAE | null | CNCC1CCN(c2ccc(N)c3nonc23)CC1 | true | CCCC1CCC(C2CCC(C)C3CCCC32)CC1 | c1cc(N2CCCCC2)c2nonc2c1 | 261.329 | 75.0801 | 1.2408 | 6 | 2 |
O=C(Nc1cc(CO)ccn1)[C@@H]1C[C@H]2C[C@H]1[C@@H]1C[C@H]21 | 911,242,588 | VJCGJWDJGKBQQE-UJPOAAIJSA-N | 258.321 | 1.805 | 0 | 10 | CDAE | null | O=C(Nc1cc(CO)ccn1)[C@@H]1C[C@H]2C[C@H]1[C@@H]1C[C@H]21 | true | CCC1CCCC(CC(C)C2CC3CC2C2CC32)C1 | O=C(Nc1ccccn1)C1CC2CC1C1CC21 | 258.321 | 70.0905 | 1.8045 | 3 | 2 |
CN1CCC12CC(CN1CN[C@](C)(C(C)(C)C)C1=O)C2 | 2,203,921,281 | WIFJRYYNHWVJEV-NRAUKZCXSA-N | 279.428 | 1.665 | 0 | 10 | CDAE | null | CN1CCC12CC(CN1CN[C@](C)(C(C)(C)C)C1=O)C2 | true | CC1CCC12CC(CC1CCC(C)(C(C)(C)C)C1C)C2 | O=C1CNCN1CC1CC2(CCN2)C1 | 279.428 | 80.2777 | 1.6648 | 3 | 1 |
CC[C@@H](COC(=O)c1cnc2c(c1)NC(=O)CN2C)OC | 860,284,557 | HLJSZUASKNSNCW-JTQLQIEISA-N | 293.323 | 1.052 | 0 | 10 | CDAE | null | CC[C@@H](COC(=O)c1cnc2c(c1)NC(=O)CN2C)OC | true | CCC(CC)CCC(C)C1CCC2C(C)CC(C)CC2C1 | O=C1CNc2ncccc2N1 | 293.323 | 77.5072 | 1.0517 | 6 | 1 |
CC(C)(ON)C(=O)N1CCC[C@H](OC2CCC2)C1 | 1,967,223,863 | DCNZFVHQEBKKEK-NSHDSACASA-N | 256.346 | 1.215 | 0 | 10 | CDAE | null | CC(C)(ON)C(=O)N1CCC[C@H](OC2CCC2)C1 | true | CCC(C)(C)C(C)C1CCCC(CC2CCC2)C1 | C1CC(OC2CCCNC2)C1 | 256.346 | 67.6774 | 1.2154 | 4 | 1 |
COC(=O)c1cncc(OCC23CCC(CC2)N3)c1 | 2,225,510,494 | VHNRJFFXXCOBQA-UHFFFAOYSA-N | 262.309 | 1.532 | 0 | 10 | CDAE | null | COC(=O)c1cncc(OCC23CCC(CC2)N3)c1 | true | CCC(C)C1CCCC(CCC23CCC(CC2)C3)C1 | c1cncc(OCC23CCC(CC2)N3)c1 | 262.309 | 69.1942 | 1.5316 | 5 | 1 |
C[C@@H](O)CCCNc1nc2nonc2nc1Cl | 2,251,351,567 | AWCMZOUYOPKNLR-RXMQYKEDSA-N | 257.681 | 1.239 | 0 | 10 | CDAE | null | C[C@@H](O)CCCNc1nc2nonc2nc1Cl | true | CC(C)CCCCC1CC2CCCC2CC1C | c1cnc2nonc2n1 | 257.681 | 61.8085 | 1.2391 | 7 | 2 |
C[C@@H]1C(=O)N(C)CCN1C(=O)N[C@@H]1CC[C@H]2C[C@H]2C1 | 645,725,870 | OWJZDALMHCALSY-NOOOWODRSA-N | 265.357 | 1.047 | 0 | 10 | CDAE | null | C[C@@H]1C(=O)N(C)CCN1C(=O)N[C@@H]1CC[C@H]2C[C@H]2C1 | true | CC1CCC(C(C)CC2CCC3CC3C2)C(C)C1C | O=C1CN(C(=O)NC2CCC3CC3C2)CCN1 | 265.357 | 71.5727 | 1.0471 | 2 | 1 |
COC(=O)[C@@H]1CC[C@@H]1CN[C@]1(C(F)(F)F)CCCOC1 | 2,237,201,853 | PTMSRBJUDJFYRU-CKYFFXLPSA-N | 295.301 | 1.887 | 0 | 10 | CDAE | null | COC(=O)[C@@H]1CC[C@@H]1CN[C@]1(C(F)(F)F)CCCOC1 | true | CCC(C)C1CCC1CCC1(C(C)(C)C)CCCCC1 | C1CC(CNC2CCCOC2)C1 | 295.301 | 65.0717 | 1.8867 | 4 | 1 |
CN(Cc1cc2cnn(C)c2s1)[C@H](CN)C(F)(F)F | 2,118,728,346 | HYTQFJXGTXSIPR-SECBINFHSA-N | 292.33 | 1.956 | 0 | 10 | CDAE | null | CN(Cc1cc2cnn(C)c2s1)[C@H](CN)C(F)(F)F | true | CCC(C(C)CC1CC2CCC(C)C2C1)C(C)(C)C | c1cc2cn[nH]c2s1 | 292.33 | 68.9554 | 1.9562 | 5 | 1 |
COc1cccc(S(=O)(=O)N[C@H](C)[C@H]2CCC[C@H]2O)c1 | 2,167,882,706 | XPNTWNCLLBXMCZ-LERXQTSPSA-N | 299.392 | 1.523 | 0 | 10 | CDAE | null | COc1cccc(S(=O)(=O)N[C@H](C)[C@H]2CCC[C@H]2O)c1 | true | CCC1CCCC(C(C)(C)CC(C)C2CCCC2C)C1 | O=S(=O)(NCC1CCCC1)c1ccccc1 | 299.392 | 76.1253 | 1.523 | 4 | 2 |
CC(=O)c1cncc(C(=O)NCCc2csc(O)n2)c1 | 1,434,432,493 | ALNMUCWOLYXVRT-UHFFFAOYSA-N | 291.332 | 1.419 | 0 | 10 | CDAE | null | CC(=O)c1cncc(C(=O)NCCc2csc(O)n2)c1 | true | CC1CCC(CCCC(C)C2CCCC(C(C)C)C2)C1 | O=C(NCCc1cscn1)c1cccnc1 | 291.332 | 74.0575 | 1.4188 | 6 | 2 |
CCN(CC)[C@H](C)CNC[C@@]12COC[C@H]1C2(F)F | 2,057,482,093 | WLLCMKGJAZKOSF-IJLUTSLNSA-N | 262.344 | 1.588 | 0 | 10 | CDAE | null | CCN(CC)[C@H](C)CNC[C@@]12COC[C@H]1C2(F)F | true | CCC(CC)C(C)CCCC12CCCC1C2(C)C | C1OCC2CC12 | 262.344 | 66.9417 | 1.588 | 3 | 1 |
Cc1cc(O)ncc1S(=O)(=O)N[C@H]1CCC[C@@H]1CF | 2,273,261,618 | JYRDGBCPJCXZLN-ZJUUUORDSA-N | 288.344 | 1.512 | 0 | 10 | CDAE | null | Cc1cc(O)ncc1S(=O)(=O)N[C@H]1CCC[C@@H]1CF | true | CCC1CCCC1CC(C)(C)C1CCC(C)CC1C | O=S(=O)(NC1CCCC1)c1cccnc1 | 288.344 | 68.0643 | 1.51212 | 4 | 2 |
CS[C@@H]1CC[C@]1(O)[C@H](N)c1cnc(C)c(C)c1 | 2,307,710,336 | DGXLUBXNYHGYDL-JHJVBQTASA-N | 252.383 | 1.955 | 0 | 10 | CDAE | null | CS[C@@H]1CC[C@]1(O)[C@H](N)c1cnc(C)c(C)c1 | true | CCC1CCC1(C)C(C)C1CCC(C)C(C)C1 | c1cncc(CC2CCC2)c1 | 252.383 | 72.1262 | 1.95474 | 4 | 2 |
C[C@H]1CCN(CC(=O)NC[C@@H](C)NCC2=CCCCC2)C1 | 1,731,618,069 | NNIIMWBQSKDKKV-LSDHHAIUSA-N | 293.455 | 1.923 | 0 | 10 | CDAE | null | C[C@H]1CCN(CC(=O)NC[C@@H](C)NCC2=CCCCC2)C1 | true | CC(CCC(C)CC1CCC(C)C1)CCC1CCCCC1 | O=C(CN1CCCC1)NCCNCC1=CCCCC1 | 293.455 | 87.2464 | 1.9229 | 3 | 2 |
NC(=O)c1cc(OC[C@@H]2C[C@@H]3CC[C@H]2O3)ccc1N | 2,334,380,903 | PWUCTCIZDLQHBR-GMOODISLSA-N | 262.309 | 1.314 | 0 | 10 | CDAE | null | NC(=O)c1cc(OC[C@@H]2C[C@@H]3CC[C@H]2O3)ccc1N | true | CC(C)C1CC(CCC2CC3CCC2C3)CCC1C | c1ccc(OCC2CC3CCC2O3)cc1 | 262.309 | 70.8693 | 1.314 | 4 | 2 |
NCC1(C(=O)NC[C@H]2CC[C@@H]2O)CCCCCC1 | 2,084,663,183 | CFHHOILTHRQDTO-NEPJUHHUSA-N | 254.374 | 1.173 | 0 | 10 | CDAE | null | NCC1(C(=O)NC[C@H]2CC[C@@H]2O)CCCCCC1 | true | CCC1(C(C)CCC2CCC2C)CCCCCC1 | O=C(NCC1CCC1)C1CCCCCC1 | 254.374 | 70.9299 | 1.1728 | 3 | 3 |
CCn1cc([C@@H](C)NC[C@H]2COCC(C)(C)O2)nn1 | 2,089,476,219 | XJBKSSPXCORFNX-MNOVXSKESA-N | 268.361 | 1.143 | 0 | 10 | CDAE | null | CCn1cc([C@@H](C)NC[C@H]2COCC(C)(C)O2)nn1 | true | CCC1CCC(C(C)CCC2CCCC(C)(C)C2)C1 | c1[nH]nnc1CNCC1COCCO1 | 268.361 | 71.8847 | 1.1426 | 6 | 1 |
CN1CC[C@](C)(CO[C@]2(C(=O)O)CCCC[C@H]2N)C1 | 2,278,899,746 | PNLQXECIMGHQJS-KWCYVHTRSA-N | 270.373 | 1.07 | 0 | 10 | CDAE | null | CN1CC[C@](C)(CO[C@]2(C(=O)O)CCCC[C@H]2N)C1 | true | CC1CCC(C)(CCC2(C(C)C)CCCCC2C)C1 | C1CCC(OCC2CCNC2)CC1 | 270.373 | 72.9832 | 1.0695 | 4 | 2 |
CC[C@@H]1CN(C(=O)/C=C\c2cnn(C)c2)C[C@@]1(F)C(=O)O | 910,557,858 | DKMRAJHZQPAGJZ-VRLOJBFMSA-N | 295.314 | 1.095 | 0 | 10 | CDAE | null | CC[C@@H]1CN(C(=O)/C=C\c2cnn(C)c2)C[C@@]1(F)C(=O)O | true | CCC1CC(C(C)CCC2CCC(C)C2)CC1(C)C(C)C | O=C(C=Cc1cn[nH]c1)N1CCCC1 | 295.314 | 74.0778 | 1.0946 | 4 | 1 |
C[C@@H]1CCC[C@H](C(=O)Nc2cc(C(N)=O)ccc2F)N1 | 2,176,072,812 | PFZFYDUQYYDVRV-LDYMZIIASA-N | 279.315 | 1.394 | 0 | 10 | CDAE | null | C[C@@H]1CCC[C@H](C(=O)Nc2cc(C(N)=O)ccc2F)N1 | true | CC1CCCC(C(C)CC2CC(C(C)C)CCC2C)C1 | O=C(Nc1ccccc1)C1CCCCN1 | 279.315 | 73.7843 | 1.3937 | 3 | 3 |
C[C@@H]1C[C@@H]2C[C@@H]2C[C@@H]1NCCS(=O)(=O)C(F)(F)F | 2,027,878,565 | JISHTWQFBXJMSW-KYXWUPHJSA-N | 285.331 | 1.945 | 0 | 10 | CDAE | null | C[C@@H]1C[C@@H]2C[C@@H]2C[C@@H]1NCCS(=O)(=O)C(F)(F)F | true | CC1CC2CC2CC1CCCC(C)(C)C(C)(C)C | C1CCC2CC2C1 | 285.331 | 61.6275 | 1.9452 | 3 | 1 |
CCO[C@@H]1C[C@@](N)(C(=O)N[C@@H](C)C(C)(F)F)C1(C)C | 389,505,853 | YFWNOSQJWVFZQW-IGJMFERPSA-N | 278.343 | 1.679 | 0 | 10 | CDAE | null | CCO[C@@H]1C[C@@](N)(C(=O)N[C@@H](C)C(C)(F)F)C1(C)C | true | CCCC1CC(C)(C(C)CC(C)C(C)(C)C)C1(C)C | C1CCC1 | 278.343 | 68.9561 | 1.6788 | 3 | 2 |
NCc1nccc(N2CCN(c3ccccc3)CC2)n1 | 258,978,532 | OICAUEVXVZNFMV-UHFFFAOYSA-N | 269.352 | 1.262 | 0 | 10 | CDAE | null | NCc1nccc(N2CCN(c3ccccc3)CC2)n1 | true | CCC1CCCC(C2CCC(C3CCCCC3)CC2)C1 | c1ccc(N2CCN(c3ccncn3)CC2)cc1 | 269.352 | 80.7914 | 1.2619 | 5 | 1 |
CN[C@@H](Cc1cccc(F)c1)[C@H]1CCS1(=O)=O | 1,945,530,584 | KXPQXSBJMVCUPG-NWDGAFQWSA-N | 257.33 | 1.143 | 0 | 10 | CDAE | null | CN[C@@H](Cc1cccc(F)c1)[C@H]1CCS1(=O)=O | true | CCC(CC1CCCC(C)C1)C1CCC1(C)C | O=S1(=O)CCC1CCc1ccccc1 | 257.33 | 65.1435 | 1.1433 | 3 | 1 |
CC[S@@](=O)(=NCCCc1n[nH]c(C)n1)C(C)C | 2,306,979,144 | PJTBJBBLTUIVNA-KRWDZBQOSA-N | 258.391 | 1.942 | 0 | 10 | CDAE | null | CC[S@@](=O)(=NCCCc1n[nH]c(C)n1)C(C)C | true | CCC(C)(CCCCC1CCC(C)C1)C(C)C | c1nc[nH]n1 | 258.391 | 70.5551 | 1.94202 | 4 | 1 |
CC(C)[C@@H](C)NC(=O)Cn1c(=O)nc(O)c2sccc21 | 380,129,236 | MTITYQDCQUCXRV-MRVPVSSYSA-N | 295.364 | 1.324 | 0 | 10 | CDAE | null | CC(C)[C@@H](C)NC(=O)Cn1c(=O)nc(O)c2sccc21 | true | CC(CC(C)C(C)C)CC1C(C)CC(C)C2CCCC21 | O=c1ncc2sccc2[nH]1 | 295.364 | 77.9875 | 1.3243 | 6 | 2 |
COC(C)(C)CS(=O)(=O)[C@H](c1ccncc1)[C@@H](C)N | 2,265,567,301 | CZCXWDSCIIMJOY-PWSUYJOCSA-N | 286.397 | 1.31 | 0 | 10 | CDAE | null | COC(C)(C)CS(=O)(=O)[C@H](c1ccncc1)[C@@H](C)N | true | CCC(C)(C)CC(C)(C)C(C(C)C)C1CCCCC1 | c1ccncc1 | 286.397 | 75.5022 | 1.3097 | 5 | 1 |
COc1cc(NC(C)=O)ccc1NC(=O)[C@@]1(F)CCOC1 | 1,361,779,524 | DVYWPXYOUIBROL-CQSZACIVSA-N | 296.298 | 1.721 | 0 | 10 | CDAE | null | COc1cc(NC(C)=O)ccc1NC(=O)[C@@]1(F)CCOC1 | true | CCC1CC(CC(C)C)CCC1CC(C)C1(C)CCCC1 | O=C(Nc1ccccc1)C1CCOC1 | 296.298 | 75.2024 | 1.7207 | 4 | 2 |
CC[C@H]1CCOC[C@]1(CN)N(C)CCCOC(C)C | 2,096,186,407 | DWIOLJTZAJORGB-GJZGRUSLSA-N | 272.433 | 1.877 | 0 | 10 | CDAE | null | CC[C@H]1CCOC[C@]1(CN)N(C)CCCOC(C)C | true | CCC1CCCCC1(CC)C(C)CCCCC(C)C | C1CCOCC1 | 272.433 | 79.3374 | 1.8773 | 4 | 1 |
CCCn1nncc1[C@H](CCCOCC)OCCN | 2,276,354,733 | OMEZGNXAGQGHGN-ZDUSSCGKSA-N | 270.377 | 1.521 | 0 | 10 | CDAE | null | CCCn1nncc1[C@H](CCCOCC)OCCN | true | CCCCCCC(CCCC)C1CCCC1CCC | c1c[nH]nn1 | 270.377 | 73.7874 | 1.5212 | 6 | 1 |
C=C=CCCN[C@@]1(C(=O)O)CCC12CCOCC2 | 2,324,633,137 | IHXXBMGQABOKED-CQSZACIVSA-N | 251.326 | 1.721 | 0 | 10 | CDAE | null | C=C=CCCN[C@@]1(C(=O)O)CCC12CCOCC2 | true | CCCCCCC1(C(C)C)CCC12CCCCC2 | C1CC2(C1)CCOCC2 | 251.326 | 68.4165 | 1.7212 | 3 | 2 |
CO[C@H]1CN[C@@](C)(c2nc(-c3occc3C)no2)C1 | 702,725,563 | BYNXUVWWTQSJTH-NOZJJQNGSA-N | 263.297 | 1.862 | 0 | 10 | CDAE | null | CO[C@H]1CN[C@@](C)(c2nc(-c3occc3C)no2)C1 | true | CCC1CCC(C)(C2CCC(C3CCCC3C)C2)C1 | c1coc(-c2noc(C3CCCN3)n2)c1 | 263.297 | 67.5057 | 1.86152 | 6 | 1 |
CC[C@H](F)CN[C@H]1C[C@@H](NC(=O)c2cnnc(C)c2)C1 | 1,491,010,887 | NCEVXHASXSVISV-RWMBFGLXSA-N | 280.347 | 1.384 | 0 | 10 | CDAE | null | CC[C@H](F)CN[C@H]1C[C@@H](NC(=O)c2cnnc(C)c2)C1 | true | CCC(C)CCC1CC(CC(C)C2CCCC(C)C2)C1 | O=C(NC1CCC1)c1ccnnc1 | 280.347 | 74.2349 | 1.38352 | 4 | 2 |
CCc1nnsc1[C@H](C[C@@H]1C[C@@H]1COC)NN | 2,015,868,559 | FGRGHLHMWMXNKO-XKSSXDPKSA-N | 256.375 | 1.278 | 0 | 10 | CDAE | null | CCc1nnsc1[C@H](C[C@@H]1C[C@@H]1COC)NN | true | CCCC1CC1CC(CC)C1CCCC1CC | c1nnsc1CCC1CC1 | 256.375 | 67.4411 | 1.2775 | 6 | 2 |
COC1([C@H](O)c2ncnc3ncn(C)c23)CCCC1 | 2,271,525,010 | LJARXKNWQNQPBH-LLVKDONJSA-N | 262.313 | 1.356 | 0 | 10 | CDAE | null | COC1([C@H](O)c2ncnc3ncn(C)c23)CCCC1 | true | CCC1(C(C)C2CCCC3CCC(C)C32)CCCC1 | c1nc(CC2CCCC2)c2[nH]cnc2n1 | 262.313 | 69.4718 | 1.3559 | 6 | 1 |
CC(C)(C)OC(=O)N1CCNC[C@H]1[C@@H]1C[C@H]2CC[C@H]1O2 | 1,535,998,214 | CAIXVCWXZUUSBE-MROQNXINSA-N | 282.384 | 1.763 | 0 | 10 | CDAE | null | CC(C)(C)OC(=O)N1CCNC[C@H]1[C@@H]1C[C@H]2CC[C@H]1O2 | true | CC(CC(C)(C)C)C1CCCCC1C1CC2CCC1C2 | C1CNC(C2CC3CCC2O3)CN1 | 282.384 | 75.5997 | 1.7628 | 4 | 1 |
CN[C@@H](C[C@@H]1CN(C)CCN1C)C[C@@H]1[C@@H](C)C1(F)F | 2,328,805,557 | XOEBHHDKCCAVPM-YVECIDJPSA-N | 275.387 | 1.502 | 0 | 10 | CDAE | null | CN[C@@H](C[C@@H]1CN(C)CCN1C)C[C@@H]1[C@@H](C)C1(F)F | true | CCC(CC1CC(C)CCC1C)CC1C(C)C1(C)C | C(CC1CC1)CC1CNCCN1 | 275.387 | 73.5977 | 1.5016 | 3 | 1 |
CCCNC[C@H](C)S(=O)(=O)N=c1cc(C)[nH]cc1C | 2,092,620,224 | VAHVZBMSLBBYRV-LBPRGKRZSA-N | 285.413 | 1.25 | 0 | 10 | CDAE | null | CCCNC[C@H](C)S(=O)(=O)N=c1cc(C)[nH]cc1C | true | CCCCCC(C)C(C)(C)CC1CC(C)CCC1C | N=c1cc[nH]cc1 | 285.413 | 77.3722 | 1.25014 | 3 | 2 |
CN(C[C@@H]1C[C@H]1C(F)F)C(=O)[C@H]1C[C@H](N)C1(C)C | 2,310,994,478 | NXLVKHXCDQNYRY-JLIMGVALSA-N | 260.328 | 1.719 | 0 | 10 | CDAE | null | CN(C[C@@H]1C[C@H]1C(F)F)C(=O)[C@H]1C[C@H](N)C1(C)C | true | CC(C)C1CC1CC(C)C(C)C1CC(C)C1(C)C | O=C(NCC1CC1)C1CCC1 | 260.328 | 65.1014 | 1.7194 | 2 | 1 |
CC[C@@](O)(C(F)F)[C@@H](NC)c1nccc(OC)n1 | 2,058,432,823 | QKXOXLCQIYLGJR-KWQFWETISA-N | 261.272 | 1.152 | 0 | 10 | CDAE | null | CC[C@@](O)(C(F)F)[C@@H](NC)c1nccc(OC)n1 | true | CCC1CCCC(C(CC)C(C)(CC)C(C)C)C1 | c1cncnc1 | 261.272 | 61.6295 | 1.1519 | 5 | 2 |
O=C1CN(C2CC2)C[C@@H]1c1cnc2scnc2c1 | 2,060,981,748 | YRIKDBZCGDPLGE-SNVBAGLBSA-N | 259.334 | 1.822 | 0 | 10 | CDAE | null | O=C1CN(C2CC2)C[C@@H]1c1cnc2scnc2c1 | true | CC1CC(C2CC2)CC1C1CCC2CCCC2C1 | O=C1CN(C2CC2)CC1c1cnc2scnc2c1 | 259.334 | 69.758 | 1.822 | 5 | 0 |
COc1cc(CN(C)C[C@H]2OC(=O)NC2(C)C)sn1 | 2,230,826,518 | SSSDWIYZEBXZSM-SECBINFHSA-N | 285.369 | 1.471 | 0 | 10 | CDAE | null | COc1cc(CN(C)C[C@H]2OC(=O)NC2(C)C)sn1 | true | CCC1CCC(CC(C)CC2CC(C)CC2(C)C)C1 | O=C1NCC(CNCc2ccns2)O1 | 285.369 | 72.4837 | 1.4705 | 6 | 1 |
CN[C@@H](c1ncsn1)[C@@H](O)c1nc(C)cs1 | 1,978,154,920 | UKBNRHRRYMBNCN-RNFRBKRXSA-N | 256.356 | 1.297 | 0 | 10 | CDAE | null | CN[C@@H](c1ncsn1)[C@@H](O)c1nc(C)cs1 | true | CCC(C1CCCC1)C(C)C1CCC(C)C1 | c1csc(CCc2ncsn2)n1 | 256.356 | 63.5205 | 1.29712 | 7 | 2 |
C/C=C(/C)C(=O)N[C@H](CO)[C@H](O)C1CCCCC1 | 913,052,691 | KFAUUBJTVLMXKL-MXUOJZLISA-N | 255.358 | 1.371 | 0 | 10 | CDAE | null | C/C=C(/C)C(=O)N[C@H](CO)[C@H](O)C1CCCCC1 | true | CCC(CC(C)C(C)CC)C(C)C1CCCCC1 | C1CCCCC1 | 255.358 | 71.0293 | 1.3709 | 3 | 3 |
CC(C)CN1CCC(CN)(N(C)CCCF)CC1 | 716,791,153 | QEONOSDADIYTDJ-UHFFFAOYSA-N | 259.413 | 1.727 | 0 | 10 | CDAE | null | CC(C)CN1CCC(CN)(N(C)CCCF)CC1 | true | CCCCC(C)C1(CC)CCC(CC(C)C)CC1 | C1CCNCC1 | 259.413 | 75.5194 | 1.7271 | 3 | 1 |
CCOC(=O)c1nc(N2CCC[C@H](NC)C2)oc1C | 2,110,129,229 | GNLAWDRJJJBOHJ-JTQLQIEISA-N | 267.329 | 1.348 | 0 | 10 | CDAE | null | CCOC(=O)c1nc(N2CCC[C@H](NC)C2)oc1C | true | CCCC(C)C1CC(C2CCCC(CC)C2)CC1C | c1coc(N2CCCCC2)n1 | 267.329 | 71.4912 | 1.34792 | 6 | 1 |
CCC(CC)CN(CC)CC[C@@H]1CNCCS1(=O)=O | 725,009,447 | GWVXXJGLJLKBGZ-CQSZACIVSA-N | 290.473 | 1.521 | 0 | 10 | CDAE | null | CCC(CC)CN(CC)CC[C@@H]1CNCCS1(=O)=O | true | CCC(CC)CC(CC)CCC1CCCCC1(C)C | O=S1(=O)CCNCC1 | 290.473 | 81.2475 | 1.5212 | 4 | 1 |
C[C@H]1CCCN(C[C@H](C)Cn2ccnc2)S1(=O)=O | 2,050,466,239 | YPILVMDMURCRKW-NEPJUHHUSA-N | 271.386 | 1.333 | 0 | 10 | CDAE | null | C[C@@H](CN1CCC[C@H](C)S1(=O)=O)Cn1ccnc1 | false | CC(CC1CCCC1)CC1CCCC(C)C1(C)C | O=S1(=O)CCCCN1CCCn1ccnc1 | 271.386 | 70.5798 | 1.3333 | 4 | 0 |
CN([C@H](CN)C1(C)CCOCC1)[C@H]1[C@H]2[C@H]3C[C@@H]1C[C@H]32 | 2,134,320,066 | OKWHUBULZBTJLF-ZAQNNHEOSA-N | 264.413 | 1.717 | 0 | 10 | CDAE | null | CN([C@@H]1[C@H]2C[C@@H]3[C@H](C2)[C@@H]31)[C@H](CN)C1(C)CCOCC1 | false | CCC(C(C)C1C2CC3C(C2)C31)C1(C)CCCCC1 | C1CC(CNC2C3CC4C(C3)C42)CCO1 | 264.413 | 75.7474 | 1.7166 | 3 | 1 |
CN=c1[nH]ccc(N2C[C@H]3CCC[C@@](CN)(C3)C2)c1C | 2,199,684,106 | JVGBKYCNZOBUOQ-BBRMVZONSA-N | 274.412 | 1.809 | 0 | 10 | CDAE | null | CN=c1[nH]ccc(N2C[C@H]3CCC[C@@](CN)(C3)C2)c1C | true | CCC1CCCC(C2CC3CCCC(CC)(C3)C2)C1C | N=c1cc(N2CC3CCCC(C3)C2)cc[nH]1 | 274.412 | 82.6751 | 1.80892 | 3 | 2 |
COC[C@]1(C)C[C@@H]1C(=O)NCc1cc(C(=O)O)co1 | 2,269,269,136 | AMSWFHYJABFGNP-MFKMUULPSA-N | 267.281 | 1.267 | 0 | 10 | CDAE | null | COC[C@]1(C)C[C@@H]1C(=O)NCc1cc(C(=O)O)co1 | true | CCCC1(C)CC1C(C)CCC1CCC(C(C)C)C1 | O=C(NCc1ccco1)C1CC1 | 267.281 | 65.604 | 1.2666 | 4 | 2 |
CCC(CC)(C(=N)NO)C(=O)N(C)[C@H]1CC[C@@H](O)CC1 | 2,160,127,236 | NHZKEHLBEKQWLY-PHIMTYICSA-N | 285.388 | 1.511 | 0 | 10 | CDAE | null | CCC(CC)(C(=N)NO)C(=O)N(C)[C@H]1CC[C@@H](O)CC1 | true | CCC(C)C(CC)(CC)C(C)C(C)C1CCC(C)CC1 | C1CCCCC1 | 285.388 | 76.6967 | 1.51077 | 4 | 4 |
O=C(NCCC1(CO)CC1)NCc1cnc(Cl)s1 | 923,683,687 | MDAKSETZBPTNHW-UHFFFAOYSA-N | 289.788 | 1.758 | 0 | 10 | CDAE | null | O=C(NCCC1(CO)CC1)NCc1cnc(Cl)s1 | true | CCC1(CCCC(C)CCC2CCC(C)C2)CC1 | O=C(NCCC1CC1)NCc1cncs1 | 289.788 | 70.7322 | 1.7583 | 4 | 3 |
CS(=O)(=O)N1CCC[C@H]([C@@H]2CCC3(CNC3)C2)C1 | 2,317,575,665 | DNIOFGYUULIRGP-NEPJUHHUSA-N | 272.414 | 1.048 | 0 | 10 | CDAE | null | CS(=O)(=O)N1CCC[C@H]([C@@H]2CCC3(CNC3)C2)C1 | true | CC(C)(C)C1CCCC(C2CCC3(CCC3)C2)C1 | C1CNCC(C2CCC3(CNC3)C2)C1 | 272.414 | 71.7845 | 1.0477 | 3 | 1 |
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