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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CNC[C@H](O)CCCN1C[C@H](COC)C2(CCCC2)C1 | 2,175,258,293 | XGNXTHWNYCGXAW-HUUCEWRRSA-N | 284.444 | 1.486 | 0 | 10 | CDAE | null | CNC[C@H](O)CCCN1C[C@H](COC)C2(CCCC2)C1 | true | CCCC(C)CCCC1CC(CCC)C2(CCCC2)C1 | C1CCC2(C1)CCNC2 | 284.444 | 81.8745 | 1.4855 | 4 | 2 |
C[C@H](CC1CNC1)NC(=O)c1ccc2c(c1)COCC2 | 2,152,738,812 | OWXFKTHHZWSYSZ-LLVKDONJSA-N | 274.364 | 1.487 | 0 | 10 | CDAE | null | C[C@H](CC1CNC1)NC(=O)c1ccc2c(c1)COCC2 | true | CC(CC1CCC1)CC(C)C1CCC2CCCCC2C1 | O=C(NCCC1CNC1)c1ccc2c(c1)COCC2 | 274.364 | 77.7069 | 1.4871 | 3 | 2 |
CN(C)CCC(C)(C)N[C@]1(C(=O)O)CCC1(C)C | 2,322,385,660 | BLMRXFSLGVGYLD-AWEZNQCLSA-N | 256.39 | 1.95 | 0 | 10 | CDAE | null | CN(C)CCC(C)(C)N[C@]1(C(=O)O)CCC1(C)C | true | CC(C)CCC(C)(C)CC1(C(C)C)CCC1(C)C | C1CCC1 | 256.39 | 73.7675 | 1.9497 | 3 | 2 |
CC[C@@](C)(NC(=O)NC1CCSCC1)C(=N)NO | 2,254,151,811 | WJSNWBBALKTFGP-LLVKDONJSA-N | 274.39 | 1.306 | 0 | 10 | CDAE | null | CC[C@@](C)(NC(=O)NC1CCSCC1)C(=N)NO | true | CCC(C)C(C)(CC)CC(C)CC1CCCCC1 | C1CCSCC1 | 274.39 | 73.3593 | 1.30597 | 4 | 5 |
COC[C@@]1(C(=O)N2CCc3ccccc3CC2)CCOC1 | 567,557,865 | GOPBAZGVJCWKEU-KRWDZBQOSA-N | 289.375 | 1.667 | 0 | 10 | CDAE | null | COC[C@@]1(C(=O)N2CCc3ccccc3CC2)CCOC1 | true | CCCC1(C(C)C2CCC3CCCCC3CC2)CCCC1 | O=C(C1CCOC1)N1CCc2ccccc2CC1 | 289.375 | 80.175 | 1.6669 | 3 | 0 |
CCC[C@H](N)[C@H](CO)N(C)[C@H]1C[C@@H]2C[C@H]1[C@H]1C[C@@H]21 | 2,309,568,009 | HGKDBLUMCCHDCZ-OMYYISACSA-N | 252.402 | 1.451 | 0 | 10 | CDAE | null | CCC[C@H](N)[C@H](CO)N(C)[C@H]1C[C@@H]2C[C@H]1[C@H]1C[C@@H]21 | true | CCCC(C)C(CC)C(C)C1CC2CC1C1CC21 | C1CC2CC1C1CC21 | 252.402 | 73.1192 | 1.451 | 3 | 2 |
Cc1cccc(C(=O)N[C@@H]2[C@@H]3CNC[C@@H]32)c1Cl | 2,010,998,746 | RADMKJHEIZEMAL-PEGIJTEDSA-N | 250.729 | 1.596 | 0 | 10 | CDAE | null | Cc1cccc(C(=O)N[C@@H]2[C@@H]3CNC[C@@H]32)c1Cl | true | CC1CCCC(C(C)CC2C3CCCC32)C1C | O=C(NC1C2CNCC21)c1ccccc1 | 250.729 | 67.2929 | 1.59602 | 2 | 2 |
O=C(CC[C@@H]1CCOC1)NCc1ccc2cncn2c1 | 297,430,695 | ZPEGVTFRODFMAB-GFCCVEGCSA-N | 273.336 | 1.767 | 0 | 10 | CDAE | null | O=C(CC[C@@H]1CCOC1)NCc1ccc2cncn2c1 | true | CC(CCC1CCCC1)CCC1CCC2CCCC2C1 | O=C(CCC1CCOC1)NCc1ccc2cncn2c1 | 273.336 | 75.1987 | 1.7672 | 4 | 1 |
CN(C)[C@@H]1CC[C@H]1Nc1nc(Br)cnc1N | 1,895,997,825 | HXJCTFAERYUERO-RNFRBKRXSA-N | 286.177 | 1.326 | 0 | 10 | CDAE | null | CN(C)[C@@H]1CC[C@H]1Nc1nc(Br)cnc1N | true | CC1CCC(C)C(CC2CCC2C(C)C)C1 | c1cnc(NC2CCC2)cn1 | 286.177 | 68.2641 | 1.3258 | 5 | 2 |
Clc1ccnc(CN2CC[C@@H]3OCCO[C@@H]3C2)c1 | 2,034,314,257 | BELXXKULZAPPAE-QWHCGFSZSA-N | 268.744 | 1.725 | 0 | 10 | CDAE | null | Clc1ccnc(CN2CC[C@@H]3OCCO[C@@H]3C2)c1 | true | CC1CCCC(CC2CCC3CCCCC3C2)C1 | c1ccc(CN2CCC3OCCOC3C2)nc1 | 268.744 | 68.621 | 1.7247 | 4 | 0 |
COCC1CC2(CCN2[C@H](CC(=O)O)C(F)(F)F)C1 | 2,104,439,141 | QGTJYUTXZFBANX-INWMGODYSA-N | 281.274 | 1.893 | 0 | 10 | CDAE | null | COCC1CC2(CCN2[C@H](CC(=O)O)C(F)(F)F)C1 | true | CCCC1CC2(CCC2C(CC(C)C)C(C)(C)C)C1 | C1CC2(C1)CCN2 | 281.274 | 60.7498 | 1.8929 | 3 | 1 |
O=C(O)C[C@@H](N[C@@H]1C[C@H]2[C@H]3CC[C@@H](O3)[C@@H]12)C(F)F | 2,310,706,733 | BBUUGACKYFJMFB-YRMXFSIDSA-N | 261.268 | 1.25 | 0 | 10 | CDAE | null | O=C(O)C[C@@H](N[C@@H]1C[C@@H]2[C@H]1[C@H]1CC[C@H]2O1)C(F)F | false | CC(C)CC(CC1CC2C3CCC(C3)C12)C(C)C | C1CC2OC1C1CCC21 | 261.268 | 58.4605 | 1.2503 | 3 | 2 |
CC1(C)C[C@@H]2C(=O)N(c3cccc(N)c3)C(=O)N2C1 | 1,912,415,192 | KFTOWQVMGYAFHI-LLVKDONJSA-N | 259.309 | 1.836 | 0 | 10 | CDAE | null | CC1(C)C[C@@H]2C(=O)N(c3cccc(N)c3)C(=O)N2C1 | true | CC1CCCC(C2C(C)C3CC(C)(C)CC3C2C)C1 | O=C1C2CCCN2C(=O)N1c1ccccc1 | 259.309 | 72.6284 | 1.8359 | 3 | 1 |
CC1(C)C[C@H](c2noc([C@@H](N)[C@@H](O)C(F)(F)F)n2)CO1 | 2,280,099,516 | BYANSPTZQMBORK-LYFYHCNISA-N | 295.261 | 1.275 | 0 | 10 | CDAE | null | CC1(C)C[C@H](c2noc([C@@H](N)[C@@H](O)C(F)(F)F)n2)CO1 | true | CC(C1CCC(C2CCC(C)(C)C2)C1)C(C)C(C)(C)C | c1nc(C2CCOC2)no1 | 295.261 | 60.6772 | 1.2751 | 6 | 2 |
Cc1cc(N[C@@H]2CONC2=O)c([N+](=O)[O-])cc1C | 393,755,887 | SOPBKODTLZDJTD-SECBINFHSA-N | 251.242 | 1.054 | 0 | 10 | CDAE | null | Cc1cc(N[C@@H]2CONC2=O)c([N+](=O)[O-])cc1C | true | CC(C)C1CC(C)C(C)CC1CC1CCCC1C | O=C1NOCC1Nc1ccccc1 | 251.242 | 64.0758 | 1.05354 | 5 | 2 |
COCC1CC(N[C@@]2(C)CCO[C@H]2C)(C(=O)O)C1 | 2,326,441,726 | WJRRLGIINGHHPK-FDVDFKCBSA-N | 257.33 | 1.023 | 0 | 10 | CDAE | null | COCC1CC(N[C@@]2(C)CCO[C@H]2C)(C(=O)O)C1 | true | CCCC1CC(CC2(C)CCCC2C)(C(C)C)C1 | C1CC(NC2CCOC2)C1 | 257.33 | 66.5385 | 1.0233 | 4 | 2 |
CC1(C)CC[C@H](Cn2c(O)nc(Cl)c(F)c2=O)OC1 | 711,292,690 | DADMGLDEYSRASU-SSDOTTSWSA-N | 290.722 | 1.947 | 0 | 10 | CDAE | null | CC1(C)CC[C@H](Cn2c(O)nc(Cl)c(F)c2=O)OC1 | true | CC1CC(C)C(CC2CCC(C)(C)CC2)C(C)C1C | O=c1ccncn1CC1CCCCO1 | 290.722 | 67.8848 | 1.9466 | 5 | 1 |
CN(C)[C@@](C)(C(N)=O)c1cccc(C(F)(F)F)c1 | 95,532,509 | SGYMQGQNRFXNLH-LLVKDONJSA-N | 260.259 | 1.968 | 0 | 10 | CDAE | null | CN(C)[C@@](C)(C(N)=O)c1cccc(C(F)(F)F)c1 | true | CC(C)C(C)(C(C)C)C1CCCC(C(C)(C)C)C1 | c1ccccc1 | 260.259 | 61.6774 | 1.9675 | 2 | 1 |
Cc1nnc([C@@]2(OCCN)CC[C@H](C)SC2)n1C | 2,262,692,691 | XZJYCIXUKJRGNJ-JOYOIKCWSA-N | 270.402 | 1.21 | 0 | 10 | CDAE | null | Cc1nnc([C@@]2(OCCN)CC[C@H](C)SC2)n1C | true | CCCCC1(C2CCC(C)C2C)CCC(C)CC1 | c1nnc(C2CCCSC2)[nH]1 | 270.402 | 73.5784 | 1.20962 | 6 | 1 |
O=C(CC1CC(F)C1)N1CCC[C@H](C2CNC2)C1 | 2,033,335,276 | DTBFKTOLYCOOLZ-AKJDGMEZSA-N | 254.349 | 1.583 | 0 | 10 | CDAE | null | O=C(CC1CC(F)C1)N1CCC[C@H](C2CNC2)C1 | true | CC1CC(CC(C)C2CCCC(C3CCC3)C2)C1 | O=C(CC1CCC1)N1CCCC(C2CNC2)C1 | 254.349 | 67.9007 | 1.5826 | 2 | 1 |
C[C@@H]1c2cccn2CCN1[C@H]1CN[C@@]2(CCOC2)C1 | 2,114,534,449 | CBHGNEDNILFVQJ-NFAWXSAZSA-N | 261.369 | 1.386 | 0 | 10 | CDAE | null | C[C@@H]1c2cccn2CCN1[C@H]1CN[C@@]2(CCOC2)C1 | true | CC1C2CCCC2CCC1C1CCC2(CCCC2)C1 | c1cc2n(c1)CCN(C1CNC3(CCOC3)C1)C2 | 261.369 | 74.1277 | 1.3857 | 4 | 1 |
COC[C@]1(C)C[C@@H]1[C@H](O)c1ncn(CC2CC2)n1 | 2,257,063,159 | XUMOEGDBWLHFLD-MDZLAQPJSA-N | 251.33 | 1.394 | 0 | 10 | CDAE | null | COC[C@]1(C)C[C@@H]1[C@H](O)c1ncn(CC2CC2)n1 | true | CCCC1(C)CC1C(C)C1CCC(CC2CC2)C1 | c1nc(CC2CC2)nn1CC1CC1 | 251.33 | 65.7958 | 1.3941 | 5 | 1 |
CCCN(CCNC(=O)C[C@H]1CCCO1)C(=O)[C@H]1C[C@@H]1C | 1,431,788,523 | PALOEXYCNPRRHN-MJBXVCDLSA-N | 296.411 | 1.566 | 0 | 10 | CDAE | null | CCCN(CCNC(=O)C[C@H]1CCCO1)C(=O)[C@H]1C[C@@H]1C | true | CCCC(CCCC(C)CC1CCCC1)C(C)C1CC1C | O=C(CC1CCCO1)NCCNC(=O)C1CC1 | 296.411 | 80.7427 | 1.5663 | 3 | 1 |
COc1nccc(Cl)c1C[C@@]1(O)CCCNC1 | 1,952,782,893 | XNSACBQHXDBAOL-LBPRGKRZSA-N | 256.733 | 1.401 | 0 | 10 | CDAE | null | COc1nccc(Cl)c1C[C@@]1(O)CCCNC1 | true | CCC1CCCC(C)C1CC1(C)CCCCC1 | c1cncc(CC2CCCNC2)c1 | 256.733 | 66.5565 | 1.4006 | 4 | 2 |
O[C@@H]1c2ccccc2C[C@@H]1N1CCOC[C@H]1C(F)(F)F | 2,150,387,353 | RGGGYNBDUUABTO-RWMBFGLXSA-N | 287.281 | 1.908 | 0 | 10 | CDAE | null | O[C@@H]1c2ccccc2C[C@@H]1N1CCOC[C@H]1C(F)(F)F | true | CC1C2CCCCC2CC1C1CCCCC1C(C)(C)C | c1ccc2c(c1)CC(N1CCOCC1)C2 | 287.281 | 66.2618 | 1.9078 | 3 | 1 |
CN[C@@](CC1CC1)(Cn1cnc(C2CCC2)n1)C(=O)O | 2,207,948,006 | VHHMFHUTXSZPIZ-AWEZNQCLSA-N | 278.356 | 1.389 | 0 | 10 | CDAE | null | CN[C@@](CC1CC1)(Cn1cnc(C2CCC2)n1)C(=O)O | true | CCC(CC1CC1)(CC1CCC(C2CCC2)C1)C(C)C | c1nc(C2CCC2)nn1CCCC1CC1 | 278.356 | 73.3815 | 1.3885 | 5 | 2 |
Cc1cc(C(F)(F)F)nnc1[C@@](C)(N)c1cn(C)cn1 | 2,233,060,938 | BYUSLMSWOQLHLM-NSHDSACASA-N | 285.273 | 1.76 | 0 | 10 | CDAE | null | Cc1cc(C(F)(F)F)nnc1[C@@](C)(N)c1cn(C)cn1 | true | CC1CCC(C(C)(C)C2CCC(C(C)(C)C)CC2C)C1 | c1cnnc(Cc2c[nH]cn2)c1 | 285.273 | 65.6204 | 1.75952 | 5 | 1 |
CC1(C)C[C@H](C(=O)O)N(C[C@@H]2CC[C@@H]3C[C@H]2CO3)C1 | 2,334,124,522 | AHWTVYIAHDAQLH-WUHRBBMRSA-N | 267.369 | 1.987 | 0 | 10 | CDAE | null | CC1(C)C[C@H](C(=O)O)N(C[C@@H]2CC[C@@H]3C[C@H]2CO3)C1 | true | CC(C)C1CC(C)(C)CC1CC1CCC2CCC1C2 | C1CCN(CC2CCC3CC2CO3)C1 | 267.369 | 71.9658 | 1.9866 | 3 | 1 |
OC[C@H]1CCNCC[C@@H]1Nc1cccc2c1CCO2 | 2,229,742,123 | PPHNPEOYLRGONW-YPMHNXCESA-N | 262.353 | 1.394 | 0 | 10 | CDAE | null | OC[C@H]1CCNCC[C@@H]1Nc1cccc2c1CCO2 | true | CCC1CCCCCC1CC1CCCC2CCCC21 | c1cc(NC2CCCNCC2)c2c(c1)OCC2 | 262.353 | 75.7312 | 1.3939 | 4 | 3 |
COC(=O)[C@@]1(CC2CCC2)CCS(=O)(=O)C[C@H]1F | 218,758,940 | PUUWIUJREKSNPO-ZYHUDNBSSA-N | 278.345 | 1.493 | 0 | 10 | CDAE | null | COC(=O)[C@@]1(CC2CCC2)CCS(=O)(=O)C[C@H]1F | true | CCC(C)C1(CC2CCC2)CCC(C)(C)CC1C | O=S1(=O)CCC(CC2CCC2)CC1 | 278.345 | 64.5738 | 1.4926 | 4 | 0 |
CN[C@H](C[C@@H]1C[C@@H]1C1CCC1)[C@]1(O)CCOC[C@H]1OC | 2,199,919,318 | JIXNDEZAOQRABY-UYJHQMFVSA-N | 283.412 | 1.567 | 0 | 10 | CDAE | null | CN[C@H](C[C@@H]1C[C@@H]1C1CCC1)[C@]1(O)CCOC[C@H]1OC | true | CCC1CCCCC1(C)C(CC)CC1CC1C1CCC1 | C1CC(C2CC2CCC2CCOCC2)C1 | 283.412 | 77.5855 | 1.5671 | 4 | 2 |
CCN[C@H]1CCCCC[C@@H]1N(C)Cc1cn(C)nn1 | 689,222,874 | ASUXDMPVVXATJB-KBPBESRZSA-N | 265.405 | 1.558 | 0 | 10 | CDAE | null | CCN[C@H]1CCCCC[C@@H]1N(C)Cc1cn(C)nn1 | true | CCCC1CCCCCC1C(C)CC1CCC(C)C1 | c1[nH]nnc1CNC1CCCCCC1 | 265.405 | 76.8077 | 1.5577 | 5 | 1 |
Cc1nsc(C(=O)N(CC(F)F)C[C@@H](C)O)c1N | 2,063,022,269 | SONZTNSASUIHNU-RXMQYKEDSA-N | 279.312 | 1.122 | 0 | 10 | CDAE | null | Cc1nsc(C(=O)N(CC(F)F)C[C@@H](C)O)c1N | true | CC(C)CC(CC(C)C)C(C)C1CCC(C)C1C | c1cnsc1 | 279.312 | 64.8517 | 1.12182 | 5 | 2 |
C[C@@H]1C[C@H](N(C)[C@@H]2C[C@H]3CC[C@H]2CN3)CCN1C | 2,071,549,645 | PSNZHULUVSDTNE-XLWJZTARSA-N | 251.418 | 1.541 | 0 | 10 | CDAE | null | C[C@@H]1C[C@H](N(C)[C@@H]2C[C@H]3CC[C@H]2CN3)CCN1C | true | CC1CCC(C(C)C2CC3CCC2CC3)CC1C | C1CC(NC2CC3CCC2CN3)CCN1 | 251.418 | 75.7967 | 1.5414 | 3 | 1 |
Cc1nc(-c2cccc(NC(=O)c3nccnc3N)c2)no1 | 371,035,335 | DZIHMTVJOHDAQY-UHFFFAOYSA-N | 296.29 | 1.67 | 0 | 10 | CDAE | null | Cc1nc(-c2cccc(NC(=O)c3nccnc3N)c2)no1 | true | CC1CCC(C2CCCC(CC(C)C3CCCCC3C)C2)C1 | O=C(Nc1cccc(-c2ncon2)c1)c1cnccn1 | 296.29 | 78.8686 | 1.66952 | 7 | 2 |
CO[C@@H]1C[C@]2(C(=O)N(CC(=O)O)c3ccccc3)C[C@@H]12 | 2,157,508,210 | ZXHBZHOISIEZGF-YWPYICTPSA-N | 275.304 | 1.529 | 0 | 10 | CDAE | null | CO[C@@H]1C[C@]2(C(=O)N(CC(=O)O)c3ccccc3)C[C@@H]12 | true | CCC1CC2(C(C)C(CC(C)C)C3CCCCC3)CC12 | O=C(Nc1ccccc1)C12CCC1C2 | 275.304 | 72.3848 | 1.5292 | 3 | 1 |
COCC[C@@H](C)[C@H](NN)c1cnc(C(F)(F)F)o1 | 2,320,622,489 | ARKOYSDXMCRDNS-SVRRBLITSA-N | 267.251 | 1.87 | 0 | 10 | CDAE | null | COCC[C@@H](C)[C@H](NN)c1cnc(C(F)(F)F)o1 | true | CCCCC(C)C(CC)C1CCC(C(C)(C)C)C1 | c1cocn1 | 267.251 | 57.2261 | 1.8704 | 5 | 2 |
CC1(C)C[C@@H](CN[C@]2(C(=O)O)C[C@@]3(C)CCO[C@H]32)O1 | 2,349,330,308 | FVXWEJQNJNXIDZ-GZZJDILISA-N | 269.341 | 1.166 | 0 | 10 | CDAE | null | CC1(C)C[C@@H](CN[C@]2(C(=O)O)C[C@@]3(C)CCO[C@H]32)O1 | true | CC(C)C1(CCC2CC(C)(C)C2)CC2(C)CCCC21 | C1CC(CNC2CC3CCOC32)O1 | 269.341 | 69.0195 | 1.1658 | 4 | 2 |
CCNCc1sc(N2CC(=O)N[C@@H](C)C2)nc1Cl | 2,037,792,001 | ZNJVKSPFNOGAIG-ZETCQYMHSA-N | 288.804 | 1.231 | 0 | 10 | CDAE | null | CCNCc1sc(N2CC(=O)N[C@@H](C)C2)nc1Cl | true | CCCCC1CC(C2CC(C)CC(C)C2)CC1C | O=C1CN(c2nccs2)CCN1 | 288.804 | 74.3224 | 1.2307 | 5 | 2 |
CO[C@H]1CCN(c2ncc3c(c2CO)CCC3)[C@H]1C | 2,337,573,060 | NNQNCUSERZZGBF-HZMBPMFUSA-N | 262.353 | 1.676 | 0 | 10 | CDAE | null | CO[C@H]1CCN(c2ncc3c(c2CO)CCC3)[C@H]1C | true | CCC1CCC(C2CCC3CCCC3C2CC)C1C | c1nc(N2CCCC2)cc2c1CCC2 | 262.353 | 74.4068 | 1.6762 | 4 | 1 |
O=C(CN1CCC2(C1)OCCO2)C1CCCCC1 | 1,960,186,061 | SMJKAZIXYREWBS-UHFFFAOYSA-N | 253.342 | 1.585 | 0 | 10 | CDAE | null | O=C(CN1CCC2(C1)OCCO2)C1CCCCC1 | true | CC(CC1CCC2(CCCC2)C1)C1CCCCC1 | O=C(CN1CCC2(C1)OCCO2)C1CCCCC1 | 253.342 | 67.274 | 1.5846 | 4 | 0 |
C[C@@]1(NC(=O)[C@@H]2CCCN2C2CNC2)CC=CCC1 | 2,271,807,946 | FFWDFFCXEGURNP-DZGCQCFKSA-N | 263.385 | 1.038 | 0 | 10 | CDAE | null | C[C@@]1(NC(=O)[C@@H]2CCCN2C2CNC2)CC=CCC1 | true | CC(CC1(C)CCCCC1)C1CCCC1C1CCC1 | O=C(NC1CC=CCC1)C1CCCN1C1CNC1 | 263.385 | 75.9244 | 1.0376 | 3 | 2 |
CCc1ccc(CN(C)[C@@](C)(CCCN)C(=O)O)o1 | 2,347,748,310 | BDZQLXCJSASTOQ-AWEZNQCLSA-N | 268.357 | 1.856 | 0 | 10 | CDAE | null | CCc1ccc(CN(C)[C@@](C)(CCCN)C(=O)O)o1 | true | CCCCC(C)(C(C)C)C(C)CC1CCC(CC)C1 | c1ccoc1 | 268.357 | 73.8822 | 1.856 | 4 | 2 |
Cc1nn(C)c(C)c1C[C@@H](C)NC(=O)[C@H]1CCC(=O)C1 | 576,229,143 | MPWFTVIQUDMLLA-SKDRFNHKSA-N | 277.368 | 1.453 | 0 | 10 | CDAE | null | Cc1nn(C)c(C)c1C[C@@H](C)NC(=O)[C@H]1CCC(=O)C1 | true | CC1CCC(C(C)CC(C)CC2C(C)CC(C)C2C)C1 | O=C1CCC(C(=O)NCCc2cn[nH]c2)C1 | 277.368 | 76.3387 | 1.45334 | 4 | 1 |
O=C(N[C@@H]1[C@H]2CCC[C@H]21)N1CC[C@H]([C@H]2CCOC2)C1 | 426,759,379 | MQAXQHGMEFNKEN-QSLWVIQJSA-N | 264.369 | 1.853 | 0 | 10 | CDAE | null | O=C(N[C@H]1[C@@H]2CCC[C@@H]21)N1CC[C@H]([C@H]2CCOC2)C1 | false | CC(CC1C2CCCC21)C1CCC(C2CCCC2)C1 | O=C(NC1C2CCCC21)N1CCC(C2CCOC2)C1 | 264.369 | 71.7567 | 1.8529 | 2 | 1 |
COC1CCC(OCCCN)(c2ccnn2C)CC1 | 2,276,447,886 | JNSCUMOLNHEGGD-UHFFFAOYSA-N | 267.373 | 1.57 | 0 | 10 | CDAE | null | COC1CCC(OCCCN)(c2ccnn2C)CC1 | true | CCCCCC1(C2CCCC2C)CCC(CC)CC1 | c1cc(C2CCCCC2)[nH]n1 | 267.373 | 73.7744 | 1.5698 | 5 | 1 |
C[C@H]1N(S(=O)(=O)c2cc(CN)co2)CCC1(F)F | 2,052,037,307 | WOBXOEVMAANTLA-SSDOTTSWSA-N | 280.296 | 1.157 | 0 | 10 | CDAE | null | C[C@H]1N(S(=O)(=O)c2cc(CN)co2)CCC1(F)F | true | CCC1CCC(C(C)(C)C2CCC(C)(C)C2C)C1 | O=S(=O)(c1ccco1)N1CCCC1 | 280.296 | 59.5172 | 1.1565 | 4 | 1 |
Cc1csc(CNC(=O)NC[C@H](O)c2ccnn2C)c1 | 922,706,119 | VENJLGBMWSOOHF-LBPRGKRZSA-N | 294.38 | 1.323 | 0 | 10 | CDAE | null | Cc1csc(CNC(=O)NC[C@H](O)c2ccnn2C)c1 | true | CC(CCC1CCC(C)C1)CCC(C)C1CCCC1C | O=C(NCCc1ccn[nH]1)NCc1cccs1 | 294.38 | 77.4622 | 1.32282 | 5 | 3 |
N[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)N1C[C@H]2C(C(F)F)[C@@H]2C1 | 1,877,076,824 | TWVYRNLIVAVWQH-PVPNSNEASA-N | 270.323 | 1.329 | 0 | 10 | CDAE | null | N[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)N1C[C@H]2C(C(F)F)[C@@H]2C1 | true | CC(C)C1C2CC(C(C)C3C4CCC(C4)C3C)CC21 | O=C(C1CC2CCC1C2)N1CC2CC2C1 | 270.323 | 65.3504 | 1.3293 | 2 | 1 |
CC(=O)[C@]1(C)CCN1S(=O)(=O)c1cc(C)ccc1F | 1,974,013,448 | XHICATANMWOLIC-ZDUSSCGKSA-N | 285.34 | 1.876 | 0 | 10 | CDAE | null | CC(=O)[C@]1(C)CCN1S(=O)(=O)c1cc(C)ccc1F | true | CC1CCC(C)C(C(C)(C)C2CCC2(C)C(C)C)C1 | O=S(=O)(c1ccccc1)N1CCC1 | 285.34 | 68.7318 | 1.87622 | 3 | 0 |
CC/C=C/CCNCCN(C)C(=O)[C@H]1CC(=O)N(CC)C1 | 1,691,336,019 | BWXMZSNTRUKMLT-UZYOAWRESA-N | 295.427 | 1.259 | 0 | 10 | CDAE | null | CC/C=C/CCNCCN(C)C(=O)[C@H]1CC(=O)N(CC)C1 | true | CCCCCCCCCC(C)C(C)C1CC(C)C(CC)C1 | O=C1CCCN1 | 295.427 | 84.9157 | 1.2591 | 3 | 1 |
Cn1ncc2c(NC[C@H]3CCCCCO3)ncnc21 | 2,096,322,152 | MDZVKQIEKMYDRG-SNVBAGLBSA-N | 261.329 | 1.734 | 0 | 10 | CDAE | null | Cn1ncc2c(NC[C@H]3CCCCCO3)ncnc21 | true | CC1CCC2C(CCC3CCCCCC3)CCCC12 | c1nc(NCC2CCCCCO2)c2cn[nH]c2n1 | 261.329 | 73.0017 | 1.7344 | 6 | 1 |
NCc1c(F)cccc1N1C[C@@H]2CCC[C@H](O)[C@H]2C1 | 2,094,537,147 | AUURHJPBYKFDCM-WBIUFABUSA-N | 264.344 | 1.882 | 0 | 10 | CDAE | null | NCc1c(F)cccc1N1C[C@@H]2CCC[C@H](O)[C@H]2C1 | true | CCC1C(C)CCCC1C1CC2CCCC(C)C2C1 | c1ccc(N2CC3CCCCC3C2)cc1 | 264.344 | 73.3422 | 1.8816 | 3 | 2 |
COC[C@H]1CC[C@]1(O)C(=O)c1cn(C)nc1C(F)(F)F | 2,207,417,668 | MSZQHOFORWUDPL-RDDDGLTNSA-N | 292.257 | 1.409 | 0 | 10 | CDAE | null | COC[C@H]1CC[C@]1(O)C(=O)c1cn(C)nc1C(F)(F)F | true | CCCC1CCC1(C)C(C)C1CC(C)CC1C(C)(C)C | O=C(c1cn[nH]c1)C1CCC1 | 292.257 | 62.0903 | 1.4091 | 5 | 1 |
CC(C)[C@H](CN)NC(=O)c1cncc(Br)c1 | 83,567,967 | JWZPUWDAKOFPSE-JTQLQIEISA-N | 286.173 | 1.557 | 0 | 10 | CDAE | null | CC(C)[C@H](CN)NC(=O)c1cncc(Br)c1 | true | CCC(CC(C)C1CCCC(C)C1)C(C)C | c1ccncc1 | 286.173 | 67.0836 | 1.5572 | 3 | 2 |
CO[C@@]1(C)CCCN([C@@](C(=O)O)(C(F)F)C2CC2)C1 | 2,346,270,788 | YDUNQPMNAMSYMY-QWHCGFSZSA-N | 277.311 | 1.986 | 0 | 10 | CDAE | null | CO[C@@]1(C)CCCN([C@@](C(=O)O)(C(F)F)C2CC2)C1 | true | CCC1(C)CCCC(C(C(C)C)(C(C)C)C2CC2)C1 | C1CCN(CC2CC2)CC1 | 277.311 | 65.3158 | 1.9858 | 3 | 1 |
CCN(C(=O)c1cc[nH]c(=N)c1Cl)[C@H]1CCN(C)C1 | 2,120,722,692 | PPZYFUYHBXJVBS-VIFPVBQESA-N | 282.775 | 1.314 | 0 | 10 | CDAE | null | CCN(C(=O)c1cc[nH]c(=N)c1Cl)[C@H]1CCN(C)C1 | true | CCC(C1CCC(C)C1)C(C)C1CCCC(C)C1C | N=c1cc(C(=O)NC2CCNC2)cc[nH]1 | 282.775 | 74.2699 | 1.31377 | 3 | 2 |
CC1(C)[C@@H]2CNC[C@H]2CN1c1ccc(Br)nn1 | 701,747,142 | ZHMRKUHVDDWKKP-DTWKUNHWSA-N | 297.2 | 1.673 | 0 | 10 | CDAE | null | CC1(C)[C@@H]2CNC[C@H]2CN1c1ccc(Br)nn1 | true | CC1CCC(C2CC3CCCC3C2(C)C)CC1 | c1cnnc(N2CC3CNCC3C2)c1 | 297.2 | 71.0067 | 1.6733 | 4 | 1 |
CC(C)(C)[C@]1(CO)CCN(C(=O)[C@@H]2[C@H](CN)C2(F)F)C1 | 2,160,929,079 | HBOWRBZXAVSANK-OUJBWJOFSA-N | 290.354 | 1.084 | 0 | 10 | CDAE | null | CC(C)(C)[C@]1(CO)CCN(C(=O)[C@@H]2[C@H](CN)C2(F)F)C1 | true | CCC1C(C(C)C2CCC(CC)(C(C)(C)C)C2)C1(C)C | O=C(C1CC1)N1CCCC1 | 290.354 | 71.1522 | 1.0835 | 3 | 2 |
CCO[C@@H](COC(=O)[C@@H]1C[C@H]2CC(=O)[C@@H]1C2)C1CC1 | 859,720,150 | VDZYQHYEYPITJF-RSXIPKFTSA-N | 266.337 | 1.96 | 0 | 10 | CDAE | null | CCO[C@@H](COC(=O)[C@@H]1C[C@H]2CC(=O)[C@@H]1C2)C1CC1 | true | CCCC(CCC(C)C1CC2CC(C)C1C2)C1CC1 | O=C1CC2CC1C(C(=O)OCCC1CC1)C2 | 266.337 | 68.425 | 1.9599 | 4 | 0 |
C[C@H]1CN(C[C@H]2C[C@@H](O)CCN2)C[C@@H](C)C1(F)F | 2,057,328,143 | YEVGCZQOKIIIBJ-KXNHARMFSA-N | 262.344 | 1.322 | 0 | 10 | CDAE | null | C[C@@H]1CN(C[C@H]2C[C@@H](O)CCN2)C[C@H](C)C1(F)F | false | CC1CCCC(CC2CC(C)C(C)(C)C(C)C2)C1 | C1CCN(CC2CCCCN2)CC1 | 262.344 | 66.7465 | 1.3224 | 3 | 2 |
O=C(CN1CCC[C@H]2C[C@@H]21)NOCc1ccccc1 | 1,923,824,845 | SEDSFBMQDWRFSN-KBPBESRZSA-N | 260.337 | 1.719 | 0 | 10 | CDAE | null | O=C(CN1CCC[C@H]2C[C@@H]21)NOCc1ccccc1 | true | CC(CCCC1CCCCC1)CC1CCCC2CC12 | O=C(CN1CCCC2CC21)NOCc1ccccc1 | 260.337 | 72.0757 | 1.7187 | 3 | 1 |
NC(=S)C1(C(=O)N2CC[C@@H]3CC[C@H](O)[C@H]2C3)CCC1 | 2,330,954,709 | ATQHJYIALJTTHF-AXFHLTTASA-N | 282.409 | 1.205 | 0 | 10 | CDAE | null | NC(=S)C1(C(=O)N2CC[C@@H]3CC[C@H](O)[C@H]2C3)CCC1 | true | CC1CCC2CCC(C(C)C3(C(C)C)CCC3)C1C2 | O=C(C1CCC1)N1CCC2CCCC1C2 | 282.409 | 76.5352 | 1.2047 | 3 | 2 |
O=C(O)[C@]1(NC[C@@H]2CCCC23CC3)C[C@@H]2NCC[C@@H]21 | 2,349,202,125 | GRZLSFOUPUOLKW-ASHKBJFXSA-N | 264.369 | 1.362 | 0 | 10 | CDAE | null | O=C(O)[C@]1(NC[C@@H]2CCCC23CC3)C[C@@H]2NCC[C@@H]21 | true | CC(C)C1(CCC2CCCC23CC3)CC2CCCC21 | C1CC(CNC2CC3NCCC32)C2(C1)CC2 | 264.369 | 71.8922 | 1.3615 | 3 | 3 |
O=C(C[C@@H]1CCN1)N1CCC[C@@H]1C1CCOCC1 | 2,071,885,319 | KKMDZFJZEFRYIN-QWHCGFSZSA-N | 252.358 | 1.156 | 0 | 10 | CDAE | null | O=C(C[C@@H]1CCN1)N1CCC[C@@H]1C1CCOCC1 | true | CC(CC1CCC1)C1CCCC1C1CCCCC1 | O=C(CC1CCN1)N1CCCC1C1CCOCC1 | 252.358 | 69.3027 | 1.156 | 3 | 1 |
Cc1nocc1C(=O)NCCNC(=O)C1(F)CCCCC1 | 1,742,681,107 | WITANTNVQNCZQV-UHFFFAOYSA-N | 297.33 | 1.501 | 0 | 10 | CDAE | null | Cc1nocc1C(=O)NCCNC(=O)C1(F)CCCCC1 | true | CC(CCCCC(C)C1(C)CCCCC1)C1CCCC1C | O=C(NCCNC(=O)C1CCCCC1)c1cnoc1 | 297.33 | 73.5069 | 1.50142 | 4 | 2 |
COCc1cncc(C(=O)N(CC2CCOCC2)OC)c1 | 801,596,980 | WJSFKKXTMYULLE-UHFFFAOYSA-N | 294.351 | 1.658 | 0 | 10 | CDAE | null | COCc1cncc(C(=O)N(CC2CCOCC2)OC)c1 | true | CCCC1CCCC(C(C)C(CC)CC2CCCCC2)C1 | O=C(NCC1CCOCC1)c1cccnc1 | 294.351 | 76.5385 | 1.6582 | 5 | 0 |
CC[C@]1(C)CN(C(=O)c2[nH]c(=N)ccc2Cl)CCO1 | 2,096,415,836 | MZVFZODVWHBCJU-CYBMUJFWSA-N | 283.759 | 1.789 | 0 | 10 | CDAE | null | CC[C@]1(C)CN(C(=O)c2[nH]c(=N)ccc2Cl)CCO1 | true | CCC1(C)CCCC(C(C)C2CC(C)CCC2C)C1 | N=c1cccc(C(=O)N2CCOCC2)[nH]1 | 283.759 | 72.2089 | 1.78867 | 3 | 2 |
CCCn1ccc([C@H](O)[C@@H](N)C[C@H]2CCCOCC2)n1 | 2,206,923,338 | MOGGFZREXUOJMF-KCQAQPDRSA-N | 281.4 | 1.861 | 0 | 10 | CDAE | null | CCCn1ccc([C@H](O)[C@@H](N)C[C@H]2CCCOCC2)n1 | true | CCCC1CCC(C(C)C(C)CC2CCCCCC2)C1 | c1cc(CCCC2CCCOCC2)n[nH]1 | 281.4 | 78.2302 | 1.8606 | 5 | 2 |
CCCNC[C@H](O)CNC(=O)[C@H](C)c1ccccc1F | 1,667,905,851 | ZGAGQYLXHYTYNV-NEPJUHHUSA-N | 282.359 | 1.406 | 0 | 10 | CDAE | null | CCCNC[C@H](O)CNC(=O)[C@H](C)c1ccccc1F | true | CCCCCC(C)CCC(C)C(C)C1CCCCC1C | c1ccccc1 | 282.359 | 76.9922 | 1.4059 | 3 | 3 |
COc1cc(C(=O)NCC[C@@H]2C[C@H]2C2CC2)nn1C | 927,409,168 | SUFZZFNPHAIRPZ-MNOVXSKESA-N | 263.341 | 1.595 | 0 | 10 | CDAE | null | COc1cc(C(=O)NCC[C@@H]2C[C@H]2C2CC2)nn1C | true | CCC1CC(C(C)CCCC2CC2C2CC2)CC1C | O=C(NCCC1CC1C1CC1)c1cc[nH]n1 | 263.341 | 71.0312 | 1.5947 | 4 | 1 |
COc1ccc(C(=O)O)c(N(C)[C@H]2CCCN(C)C2)n1 | 2,239,850,876 | DNHNUFILVOZWAZ-JTQLQIEISA-N | 279.34 | 1.319 | 0 | 10 | CDAE | null | COc1ccc(C(=O)O)c(N(C)[C@H]2CCCN(C)C2)n1 | true | CCC1CCC(C(C)C)C(C(C)C2CCCC(C)C2)C1 | c1ccc(NC2CCCNC2)nc1 | 279.34 | 76.6703 | 1.3188 | 5 | 1 |
CC[C@@H]1CCC[C@H]([C@@H](Cc2nncn2C)NN)C1 | 690,877,930 | XOPNZKUKHMBBMR-GRYCIOLGSA-N | 251.378 | 1.406 | 0 | 10 | CDAE | null | CC[C@@H]1CCC[C@H]([C@@H](Cc2nncn2C)NN)C1 | true | CCC1CCCC(C(CC)CC2CCCC2C)C1 | c1nnc(CCC2CCCCC2)[nH]1 | 251.378 | 71.5571 | 1.4059 | 5 | 2 |
N[C@@]1(C(=O)N[C@H]2C=CCCC2)C[C@@H]2OCCC[C@@H]21 | 2,313,256,326 | QTWIJXDIOQCVNS-MNXVOIDGSA-N | 250.342 | 1.108 | 0 | 10 | CDAE | null | N[C@@]1(C(=O)N[C@H]2C=CCCC2)C[C@@H]2OCCC[C@@H]21 | true | CC(CC1CCCCC1)C1(C)CC2CCCCC21 | O=C(NC1C=CCCC1)C1CC2OCCCC21 | 250.342 | 68.9211 | 1.1077 | 3 | 2 |
Cc1cnsc1[C@@H](O)CCCCS(C)(=O)=O | 1,981,009,471 | CNOKSZXPPAMWOZ-VIFPVBQESA-N | 263.384 | 1.7 | 0 | 10 | CDAE | null | Cc1cnsc1[C@@H](O)CCCCS(C)(=O)=O | true | CC(CCCCC(C)(C)C)C1CCCC1C | c1cnsc1 | 263.384 | 65.3726 | 1.69982 | 5 | 1 |
CO[C@H]1C[C@H](N2CCCC23CCC(O)CC3)C[C@H]1OC | 2,202,042,047 | ABMZLPBTVTWPEU-CCVYVMJOSA-N | 283.412 | 1.948 | 0 | 10 | CDAE | null | CO[C@H]1C[C@H](N2CCCC23CCC(O)CC3)C[C@H]1OC | true | CCC1CC(C2CCCC23CCC(C)CC3)CC1CC | C1CCC2(CC1)CCCN2C1CCCC1 | 283.412 | 77.7618 | 1.9483 | 4 | 1 |
CCN[C@H](C[C@H]1CCOC1)C1(O)CC2(CSC2)C1 | 2,328,142,118 | RTXXJAMZMGUJNR-VXGBXAGGSA-N | 271.426 | 1.649 | 0 | 10 | CDAE | null | CCN[C@H](C[C@H]1CCOC1)C1(O)CC2(CSC2)C1 | true | CCCC(CC1CCCC1)C1(C)CC2(CCC2)C1 | C1CC(CCC2CC3(CSC3)C2)CO1 | 271.426 | 74.9495 | 1.6492 | 4 | 2 |
CC1(C)C[C@H](Nc2ccc(N)cc2C(=O)O)CCN1 | 1,876,462,082 | PVGKJAJZBLLGDB-SNVBAGLBSA-N | 263.341 | 1.91 | 0 | 10 | CDAE | null | CC1(C)C[C@H](Nc2ccc(N)cc2C(=O)O)CCN1 | true | CC1CCC(CC2CCCC(C)(C)C2)C(C(C)C)C1 | c1ccc(NC2CCNCC2)cc1 | 263.341 | 76.5401 | 1.9095 | 4 | 4 |
CCN[C@H]1CCC[C@@H]1Oc1ccc(N)c(OC)n1 | 2,217,625,406 | XQVLCXULWVBWBQ-QWRGUYRKSA-N | 251.33 | 1.582 | 0 | 10 | CDAE | null | CCN[C@H]1CCC[C@@H]1Oc1ccc(N)c(OC)n1 | true | CCCC1CCCC1CC1CCC(C)C(CC)C1 | c1ccc(OC2CCCC2)nc1 | 251.33 | 70.9331 | 1.5818 | 5 | 2 |
COc1ncc(CNC[C@H]2C(F)(F)C23CC3)cn1 | 2,255,346,362 | HSWKYQHXXICAHR-SECBINFHSA-N | 255.268 | 1.62 | 0 | 10 | CDAE | null | COc1ncc(CNC[C@H]2C(F)(F)C23CC3)cn1 | true | CCC1CCC(CCCC2C(C)(C)C23CC3)CC1 | c1ncc(CNCC2CC23CC3)cn1 | 255.268 | 60.3947 | 1.6201 | 4 | 1 |
Cc1cnc([C@@H](O)[C@](C)(CN)c2ccccc2)n1C | 713,389,669 | HWPFJRSCNYGEMB-UKRRQHHQSA-N | 259.353 | 1.679 | 0 | 10 | CDAE | null | Cc1cnc([C@@H](O)[C@](C)(CN)c2ccccc2)n1C | true | CCC(C)(C1CCCCC1)C(C)C1CCC(C)C1C | c1ccc(CCc2ncc[nH]2)cc1 | 259.353 | 75.7532 | 1.67852 | 4 | 2 |
CCCc1nsc([C@@H](NC)[C@@](C)(O)C2CC2)n1 | 1,999,712,844 | DQTZPJXXAXDMGI-PWSUYJOCSA-N | 255.387 | 1.912 | 0 | 10 | CDAE | null | CCCc1nsc([C@@H](NC)[C@@](C)(O)C2CC2)n1 | true | CCCC1CCC(C(CC)C(C)(C)C2CC2)C1 | c1nsc(CCC2CC2)n1 | 255.387 | 69.0525 | 1.9121 | 5 | 2 |
CCCCC[C@H](NC)[C@@H](O)c1cn(CCC)nn1 | 2,031,359,740 | UQRWRYRTBOTXFO-WCQYABFASA-N | 254.378 | 1.89 | 0 | 10 | CDAE | null | CCCCC[C@H](NC)[C@@H](O)c1cn(CCC)nn1 | true | CCCCCC(CC)C(C)C1CCC(CCC)C1 | c1c[nH]nn1 | 254.378 | 72.2625 | 1.8898 | 5 | 2 |
O=C(O)CCO[C@@H](c1ccnnc1)C1CCOCC1 | 2,275,336,153 | GDVDLDAEMDFXSK-CYBMUJFWSA-N | 266.297 | 1.436 | 0 | 10 | CDAE | null | O=C(O)CCO[C@@H](c1ccnnc1)C1CCOCC1 | true | CC(C)CCCC(C1CCCCC1)C1CCCCC1 | c1cc(CC2CCOCC2)cnn1 | 266.297 | 66.5208 | 1.4356 | 5 | 1 |
NCc1cc(F)cc(CN2CCSC[C@H]2CCO)c1 | 689,818,206 | FBBVQJODICLWPH-CQSZACIVSA-N | 284.4 | 1.584 | 0 | 10 | CDAE | null | NCc1cc(F)cc(CN2CCSC[C@H]2CCO)c1 | true | CCCC1CCCCC1CC1CC(C)CC(CC)C1 | c1ccc(CN2CCSCC2)cc1 | 284.4 | 77.5172 | 1.5842 | 4 | 2 |
C[C@](O)([C@@H]1CCCO1)[C@@H](N)c1nccc(C(F)(F)F)n1 | 2,174,421,043 | ADXNFBDSYGQTFQ-QXEWZRGKSA-N | 291.273 | 1.425 | 0 | 10 | CDAE | null | C[C@](O)([C@@H]1CCCO1)[C@@H](N)c1nccc(C(F)(F)F)n1 | true | CC(C1CCCC(C(C)(C)C)C1)C(C)(C)C1CCCC1 | c1cnc(CCC2CCCO2)nc1 | 291.273 | 63.5602 | 1.4252 | 5 | 2 |
CO[C@@H]1C[C@@H]2C[C@@H](NC(=O)C[C@@H]3CCC[C@H]3N)C[C@H]21 | 2,331,957,346 | COCWANXNEGEISN-PRSXHHODSA-N | 266.385 | 1.434 | 0 | 10 | CDAE | null | CO[C@@H]1C[C@@H]2C[C@@H](NC(=O)C[C@@H]3CCC[C@H]3N)C[C@H]21 | true | CCC1CC2CC(CC(C)CC3CCCC3C)CC12 | O=C(CC1CCCC1)NC1CC2CCC2C1 | 266.385 | 73.4921 | 1.4336 | 3 | 2 |
CO[C@@H]1CN([C@]2(C(=O)O)C[C@@H]3CCC[C@H]32)CC1(C)C | 2,345,832,797 | PHPVBZZOSUJGFF-FUTJPDQTSA-N | 267.369 | 1.987 | 0 | 10 | CDAE | null | CO[C@@H]1CN([C@]2(C(=O)O)C[C@@H]3CCC[C@H]32)CC1(C)C | true | CCC1CC(C2(C(C)C)CC3CCCC32)CC1(C)C | C1CC2CC(N3CCCC3)C2C1 | 267.369 | 71.9658 | 1.9866 | 3 | 1 |
CCC[C@@H]1C[C@H](N(C)C[C@H]2CNCCSC2)CO1 | 2,065,856,027 | WRKFZRNKGXMTRP-HZSPNIEDSA-N | 272.458 | 1.828 | 0 | 10 | CDAE | null | CCC[C@@H]1C[C@H](N(C)C[C@H]2CNCCSC2)CO1 | true | CCCC1CCC(C(C)CC2CCCCCC2)C1 | C1CSCC(CNC2CCOC2)CN1 | 272.458 | 79.3677 | 1.8284 | 4 | 1 |
Cc1cc([C@H](O)C(=O)c2cnc3c(c2)ncn3C)sn1 | 2,232,799,869 | ZUOGUEQIMVWRAY-LBPRGKRZSA-N | 288.332 | 1.65 | 0 | 10 | CDAE | null | Cc1cc([C@H](O)C(=O)c2cnc3c(c2)ncn3C)sn1 | true | CC1CCC(C(C)C(C)C2CCC3C(C)CCC3C2)C1 | O=C(Cc1ccns1)c1cnc2[nH]cnc2c1 | 288.332 | 74.6503 | 1.64952 | 7 | 1 |
Cc1nn(C)c(C)c1C[C@H](C)Nc1ncnc2[nH]ncc12 | 301,443,354 | JGTOPFGUWUGELL-QMMMGPOBSA-N | 285.355 | 1.746 | 0 | 10 | CDAE | null | Cc1nn(C)c(C)c1C[C@H](C)Nc1ncnc2[nH]ncc12 | true | CC(CC1CCCC2CCCC21)CC1C(C)CC(C)C1C | c1nc(NCCc2cn[nH]c2)c2cn[nH]c2n1 | 285.355 | 81.1544 | 1.74634 | 6 | 2 |
c1csc(C2(OCC3COCCOC3)CNC2)c1 | 2,073,096,200 | BKYPHSQLZMZIIU-UHFFFAOYSA-N | 269.366 | 1.226 | 0 | 10 | CDAE | null | c1csc(C2(OCC3COCCOC3)CNC2)c1 | true | C1CCCC(CCC2(C3CCCC3)CCC2)CC1 | c1csc(C2(OCC3COCCOC3)CNC2)c1 | 269.366 | 69.9467 | 1.2262 | 5 | 1 |
Cc1cc(N[C@@H]2COC[C@H]2C(=O)O)ncc1C(F)F | 2,095,630,295 | CHFYNRRUDYAORE-RKDXNWHRSA-N | 272.251 | 1.839 | 0 | 10 | CDAE | null | Cc1cc(N[C@@H]2COC[C@H]2C(=O)O)ncc1C(F)F | true | CC(C)C1CCC(CC2CCCC2C(C)C)CC1C | c1ccc(NC2CCOC2)nc1 | 272.251 | 63.2865 | 1.83912 | 4 | 2 |
CCOC(=O)CCN1CCC[C@]2(CO)CCCC[C@H]12 | 2,108,939,189 | UODZZMFOLAMRIT-ZFWWWQNUSA-N | 269.385 | 1.957 | 0 | 10 | CDAE | null | CCOC(=O)CCN1CCC[C@]2(CO)CCCC[C@H]12 | true | CCCC(C)CCC1CCCC2(CC)CCCCC12 | C1CCC2NCCCC2C1 | 269.385 | 73.8318 | 1.9567 | 4 | 1 |
CCCc1nnc(SCC(=O)O)n1[C@@H]1CN(C)C[C@H]1C | 722,241,663 | WWJBVTZDKJMWDE-NXEZZACHSA-N | 298.412 | 1.53 | 0 | 10 | CDAE | null | CCCc1nnc(SCC(=O)O)n1[C@@H]1CN(C)C[C@H]1C | true | CCCC1CCC(CCC(C)C)C1C1CC(C)CC1C | c1nncn1C1CCNC1 | 298.412 | 78.0748 | 1.5299 | 6 | 1 |
CC(=O)N1CCCN(C[C@H]2C[C@H]3[C@@H](C2)C3(F)F)CC1 | 2,108,892,575 | VUMWQASRPLFTOR-XYYAHUGASA-N | 272.339 | 1.832 | 0 | 10 | CDAE | null | CC(=O)N1CCCN(C[C@@H]2C[C@@H]3[C@H](C2)C3(F)F)CC1 | false | CC(C)C1CCCC(CC2CC3C(C2)C3(C)C)CC1 | C1CNCCN(CC2CC3CC3C2)C1 | 272.339 | 67.962 | 1.8319 | 2 | 0 |
CN1C[C@H](O)[C@H](C2(C(=O)O)CCC(C)(C)CC2)C1 | 2,039,106,059 | XUCOFOOHQFOUQN-MNOVXSKESA-N | 255.358 | 1.58 | 0 | 10 | CDAE | null | CN1C[C@@H](C2(C(=O)O)CCC(C)(C)CC2)[C@@H](O)C1 | false | CC1CC(C)C(C2(C(C)C)CCC(C)(C)CC2)C1 | C1CCC(C2CCNC2)CC1 | 255.358 | 69.3116 | 1.5801 | 3 | 2 |
COCC[C@@H](C)N1CCCN(C(=O)N(C)C)CC1 | 2,319,986,875 | SVAKZVCSTHGONP-GFCCVEGCSA-N | 257.378 | 1.101 | 0 | 10 | CDAE | null | COCC[C@@H](C)N1CCCN(C(=O)N(C)C)CC1 | true | CCCCC(C)C1CCCC(C(C)C(C)C)CC1 | C1CNCCNC1 | 257.378 | 72.801 | 1.1007 | 3 | 0 |
COCC[C@]1(C(=O)Nc2cnsc2)CCCN1 | 2,023,621,349 | LYZZOZGVFIOEJZ-NSHDSACASA-N | 255.343 | 1.24 | 0 | 10 | CDAE | null | COCC[C@]1(C(=O)Nc2cnsc2)CCCN1 | true | CCCCC1(C(C)CC2CCCC2)CCCC1 | O=C(Nc1cnsc1)C1CCCN1 | 255.343 | 67.2044 | 1.2403 | 5 | 2 |
CNC(=O)[C@@H]1[C@H](C)CCN1c1cncc(Br)n1 | 2,006,375,025 | JUSKOUBZZVWFPB-XCBNKYQSSA-N | 299.172 | 1.2 | 0 | 10 | CDAE | null | CNC(=O)[C@@H]1[C@H](C)CCN1c1cncc(Br)n1 | true | CCC(C)C1C(C)CCC1C1CCCC(C)C1 | c1cnc(N2CCCC2)cn1 | 299.172 | 68.7137 | 1.1999 | 4 | 1 |
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