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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
O=C1[C@@H]2CCCC[C@H]2C(=O)N1C[C@@]1(O)CCCSC1 | 2,343,697,224 | SEQQBQMDMLBRFP-GYSYKLTISA-N | 283.393 | 1.42 | 0 | 10 | CDAE | null | O=C1[C@@H]2CCCC[C@H]2C(=O)N1C[C@@]1(O)CCCSC1 | true | CC1C(CC2(C)CCCCC2)C(C)C2CCCCC12 | O=C1C2CCCCC2C(=O)N1CC1CCCSC1 | 283.393 | 73.6768 | 1.4197 | 4 | 1 |
COc1ccnc([C@H](O)c2cc(F)ncc2F)c1 | 2,056,938,427 | FQDKYQMJJKVWLK-GFCCVEGCSA-N | 252.22 | 1.845 | 0 | 10 | CDAE | null | COc1ccnc([C@H](O)c2cc(F)ncc2F)c1 | true | CCC1CCCC(C(C)C2CC(C)CCC2C)C1 | c1ccc(Cc2ccncc2)nc1 | 252.22 | 59.0038 | 1.8451 | 4 | 1 |
Cn1nc(Br)cc1[C@H]1CCNCCO1 | 1,953,053,668 | YNLUIEFUBOBBJP-MRVPVSSYSA-N | 260.135 | 1.234 | 0 | 10 | CDAE | null | Cn1nc(Br)cc1[C@H]1CCNCCO1 | true | CC1CC(C)C(C2CCCCCC2)C1 | c1cc(C2CCNCCO2)[nH]n1 | 260.135 | 57.0877 | 1.2336 | 4 | 1 |
CCO[C@@H]1CCCC[C@H]1NCc1cc(C(=O)O)on1 | 2,119,077,340 | WUFATAPQOUCLEV-GHMZBOCLSA-N | 268.313 | 1.81 | 0 | 10 | CDAE | null | CCO[C@@H]1CCCC[C@H]1NCc1cc(C(=O)O)on1 | true | CCCC1CCCCC1CCC1CCC(C(C)C)C1 | c1cc(CNC2CCCCC2)no1 | 268.313 | 67.972 | 1.8101 | 5 | 2 |
CCOC(=O)[C@@](O)(c1c(F)cncc1F)C(F)(F)F | 2,111,968,250 | NADUXOXZEKMBJN-VIFPVBQESA-N | 285.168 | 1.673 | 0 | 10 | CDAE | null | CCOC(=O)[C@@](O)(c1c(F)cncc1F)C(F)(F)F | true | CCCC(C)C(C)(C1C(C)CCCC1C)C(C)(C)C | c1ccncc1 | 285.168 | 50.7378 | 1.6728 | 4 | 1 |
CC[C@H]1COC[C@H]1N(C)C(=O)c1ccc(NN)cc1C | 688,217,803 | UHXVHVFKWZMSHB-SMDDNHRTSA-N | 277.368 | 1.778 | 0 | 10 | CDAE | null | CC[C@H]1COC[C@H]1N(C)C(=O)c1ccc(NN)cc1C | true | CCC1CCC(C(C)C(C)C2CCCC2CC)C(C)C1 | O=C(NC1CCOC1)c1ccccc1 | 277.368 | 79.4706 | 1.77762 | 4 | 2 |
CCN[C@H](CCCCS(C)(=O)=O)[C@@H](O)[C@@H](C)C1CC1 | 2,093,048,621 | PIADCCZJFOCFAV-YUTCNCBUSA-N | 291.457 | 1.586 | 0 | 10 | CDAE | null | CCN[C@H](CCCCS(C)(=O)=O)[C@@H](O)[C@@H](C)C1CC1 | true | CCCC(CCCCC(C)(C)C)C(C)C(C)C1CC1 | C1CC1 | 291.457 | 78.9213 | 1.5864 | 4 | 2 |
C[C@@H]1CCN(C(=O)c2c(Cl)cnn2C)[C@H](C)[C@@H]1C(=O)O | 2,200,609,464 | YNOSGZSGWKHWIF-NQMVMOMDSA-N | 299.758 | 1.645 | 0 | 10 | CDAE | null | C[C@@H]1CCN(C(=O)c2c(Cl)cnn2C)[C@H](C)[C@@H]1C(=O)O | true | CC(C)C1C(C)CCC(C(C)C2C(C)CCC2C)C1C | O=C(c1ccn[nH]1)N1CCCCC1 | 299.758 | 73.6233 | 1.6448 | 4 | 1 |
C[C@H](NCc1cn(C)cn1)c1ccc(-n2ccnn2)cc1 | 673,605,367 | BHRCEQGNVHQGNK-LBPRGKRZSA-N | 282.351 | 1.852 | 0 | 10 | CDAE | null | C[C@H](NCc1cn(C)cn1)c1ccc(-n2ccnn2)cc1 | true | CC1CCC(CCC(C)C2CCC(C3CCCC3)CC2)C1 | c1cn(-c2ccc(CNCc3c[nH]cn3)cc2)nn1 | 282.351 | 79.8217 | 1.8516 | 6 | 1 |
CCCN[C@@](C)(C[C@@H](C)N(CC)CC(F)F)C(N)=O | 386,994,531 | VTLIVDUVNUDHQU-MFKMUULPSA-N | 279.375 | 1.596 | 0 | 10 | CDAE | null | CCCN[C@@](C)(C[C@@H](C)N(CC)CC(F)F)C(N)=O | true | CCCCC(C)(CC(C)C(CC)CC(C)C)C(C)C | 279.375 | 73.2231 | 1.5956 | 3 | 2 | |
CO[C@H]1CNC[C@H](c2nc(-c3ccc(O)cc3)no2)C1 | 1,967,994,803 | LNJPUBCLTUJGRA-ZYHUDNBSSA-N | 275.308 | 1.534 | 0 | 10 | CDAE | null | CO[C@H]1CNC[C@H](c2nc(-c3ccc(O)cc3)no2)C1 | true | CCC1CCCC(C2CCC(C3CCC(C)CC3)C2)C1 | c1ccc(-c2noc(C3CCCNC3)n2)cc1 | 275.308 | 72.4235 | 1.5341 | 6 | 2 |
COC(=O)[C@H]1CC[C@@H](COc2cccc(N(C)C)c2)O1 | 2,184,657,933 | TVPJETGEFKLYKE-UONOGXRCSA-N | 279.336 | 1.852 | 0 | 10 | CDAE | null | COC(=O)[C@H]1CC[C@@H](COc2cccc(N(C)C)c2)O1 | true | CCC(C)C1CCC(CCC2CCCC(C(C)C)C2)C1 | c1ccc(OCC2CCCO2)cc1 | 279.336 | 76.175 | 1.852 | 5 | 0 |
C[C@H](C(=O)N1CC[C@@H](C)[C@@H]1CO)c1ccc(N)cc1 | 396,579,894 | SDFZTPKTYQRWPF-SUNKGSAMSA-N | 262.353 | 1.602 | 0 | 10 | CDAE | null | C[C@H](C(=O)N1CC[C@@H](C)[C@@H]1CO)c1ccc(N)cc1 | true | CCC1C(C)CCC1C(C)C(C)C1CCC(C)CC1 | O=C(Cc1ccccc1)N1CCCC1 | 262.353 | 75.6372 | 1.6016 | 3 | 2 |
CN[C@@]1(CO)CC[C@H](N(CCC(C)C)C2CC2)C1 | 226,005,067 | NNVYWPLGCCRUKW-GJZGRUSLSA-N | 254.418 | 2 | 0 | 10 | CDAE | null | CN[C@@]1(CO)CC[C@H](N(CCC(C)C)C2CC2)C1 | true | CCC1(CC)CCC(C(CCC(C)C)C2CC2)C1 | C1CCC(NC2CC2)C1 | 254.418 | 75.6985 | 1.9999 | 3 | 2 |
CO[C@@H]1C[C@@H]2C[C@](O)([C@H](N)c3cc(C)nc(C)c3)[C@@H]2C1 | 2,239,060,296 | VLKSEIFOKIFATO-OXGONZEZSA-N | 276.38 | 1.874 | 0 | 10 | CDAE | null | CO[C@@H]1C[C@@H]2C[C@](O)([C@H](N)c3cc(C)nc(C)c3)[C@@H]2C1 | true | CCC1CC2CC(C)(C(C)C3CC(C)CC(C)C3)C2C1 | c1cc(CC2CC3CCCC32)ccn1 | 276.38 | 77.2172 | 1.87424 | 4 | 2 |
CN(C[C@@H]1C[C@H]1C1CCC1)S(=O)(=O)c1cnc(O)nc1 | 2,200,035,273 | UFEJNFUZDZOYDI-JQWIXIFHSA-N | 297.38 | 1.239 | 0 | 10 | CDAE | null | CN(C[C@@H]1C[C@H]1C1CCC1)S(=O)(=O)c1cnc(O)nc1 | true | CC1CCC(C(C)(C)C(C)CC2CC2C2CCC2)CC1 | O=S(=O)(NCC1CC1C1CCC1)c1cncnc1 | 297.38 | 72.4506 | 1.2389 | 5 | 1 |
CN[C@H]1CCOC[C@H]1c1nc(C(F)(F)F)no1 | 234,498,001 | UZXPBCGTWNMCBU-RITPCOANSA-N | 251.208 | 1.18 | 0 | 10 | CDAE | null | CN[C@H]1CCOC[C@H]1c1nc(C(F)(F)F)no1 | true | CCC1CCCCC1C1CCC(C(C)(C)C)C1 | c1noc(C2CCCOC2)n1 | 251.208 | 50.3247 | 1.1803 | 5 | 1 |
CCN[C@H](c1cnccc1OC)c1cn(C)nc1C | 382,261,068 | CMIYRTYEWORVLQ-CQSZACIVSA-N | 260.341 | 1.831 | 0 | 10 | CDAE | null | CCN[C@H](c1cnccc1OC)c1cn(C)nc1C | true | CCCC(C1CC(C)CC1C)C1CCCCC1CC | c1cncc(Cc2cn[nH]c2)c1 | 260.341 | 74.2537 | 1.83102 | 5 | 1 |
C/C=C(/C)C(=O)N(C)C1CN(Cc2cc(C)on2)C1 | 1,277,581,000 | UPOVVVFMSKTQDP-YHYXMXQVSA-N | 263.341 | 1.592 | 0 | 10 | CDAE | null | C/C=C(/C)C(=O)N(C)C1CN(Cc2cc(C)on2)C1 | true | CCC(C)C(C)C(C)C1CC(CC2CCC(C)C2)C1 | c1cc(CN2CCC2)no1 | 263.341 | 72.506 | 1.59182 | 4 | 0 |
C[C@H]1C[C@H](CCC(=O)[C@@H]2CCOCC[C@H]2N)CO1 | 2,311,258,199 | WWVBIAYERUENPH-WUHRBBMRSA-N | 255.358 | 1.515 | 0 | 10 | CDAE | null | C[C@H]1C[C@H](CCC(=O)[C@@H]2CCOCC[C@H]2N)CO1 | true | CC1CCC(CCC(C)C2CCCCCC2C)C1 | O=C(CCC1CCOC1)C1CCCOCC1 | 255.358 | 69.2804 | 1.5146 | 4 | 1 |
COc1nscc1NC(=O)c1nccn2cc(C)nc12 | 1,643,891,467 | GPPCMPASQZMBRZ-UHFFFAOYSA-N | 289.32 | 1.755 | 0 | 10 | CDAE | null | COc1nscc1NC(=O)c1nccn2cc(C)nc12 | true | CCC1CCCC1CC(C)C1CCCC2CC(C)CC21 | O=C(Nc1cnsc1)c1nccn2ccnc12 | 289.32 | 74.3432 | 1.75512 | 7 | 1 |
CCOCCOC[C@H](O)CN[C@H]1CCC[C@H](F)C1 | 2,034,866,787 | NQKLGDCZIYESBF-RWMBFGLXSA-N | 263.353 | 1.271 | 0 | 10 | CDAE | null | CCOCCOC[C@H](O)CN[C@H]1CCC[C@H](F)C1 | true | CCCCCCCC(C)CCC1CCCC(C)C1 | C1CCCCC1 | 263.353 | 68.4735 | 1.2707 | 4 | 2 |
CC[C@]1(O)CCCN([C@@H]2C[C@H](COC)C[C@@H]2O)C1 | 710,646,855 | AWTCPFYPLVADBI-CRWXNKLISA-N | 257.374 | 1.009 | 0 | 10 | CDAE | null | CC[C@]1(O)CCCN([C@@H]2C[C@H](COC)C[C@@H]2O)C1 | true | CCCC1CC(C)C(C2CCCC(C)(CC)C2)C1 | C1CCN(C2CCCC2)CC1 | 257.374 | 70.4426 | 1.0092 | 4 | 2 |
O=C(O[C@@H]1CC[C@@H]2[C@@H]1C2(F)F)[C@@]12CCCO[C@H]1CNC2 | 2,239,052,344 | KLISRIPPBOFGJG-CFDXXZMTSA-N | 287.306 | 1.342 | 0 | 10 | CDAE | null | O=C(O[C@@H]1CC[C@@H]2[C@@H]1C2(F)F)[C@@]12CCCO[C@H]1CNC2 | true | CC(CC1CCC2C1C2(C)C)C12CCCCC1CCC2 | O=C(OC1CCC2CC21)C12CCCOC1CNC2 | 287.306 | 65.3177 | 1.3419 | 4 | 1 |
COC[C@@H]1C[C@@H](O)CN1C(=O)CCOc1ccc(F)cc1 | 652,779,764 | SBRIGIFVZSAVTP-QWHCGFSZSA-N | 297.326 | 1.203 | 0 | 10 | CDAE | null | COC[C@@H]1C[C@@H](O)CN1C(=O)CCOc1ccc(F)cc1 | true | CCCC1CC(C)CC1C(C)CCCC1CCC(C)CC1 | O=C(CCOc1ccccc1)N1CCCC1 | 297.326 | 74.5128 | 1.2028 | 4 | 1 |
CCN([C@H]1CCS(=O)(=O)C1)[C@@](C)(C(C)=O)C(C)C | 2,317,977,582 | ZSKAPNQRRHMABY-QWHCGFSZSA-N | 275.414 | 1.499 | 0 | 10 | CDAE | null | CCN([C@H]1CCS(=O)(=O)C1)[C@@](C)(C(C)=O)C(C)C | true | CCC(C1CCC(C)(C)C1)C(C)(C(C)C)C(C)C | O=S1(=O)CCCC1 | 275.414 | 73.3628 | 1.4991 | 4 | 0 |
CC[C@@H]1CN(c2noc(C)c2CNC)C[C@H](C)O1 | 2,045,108,439 | OAIXSPOZTZAZDY-GXSJLCMTSA-N | 253.346 | 1.706 | 0 | 10 | CDAE | null | CC[C@@H]1CN(c2noc(C)c2CNC)C[C@H](C)O1 | true | CCCC1C(C)CCC1C1CC(C)CC(CC)C1 | c1cc(N2CCOCC2)no1 | 253.346 | 70.8427 | 1.70612 | 5 | 1 |
O=C(O)C1(Nc2ccc(F)c(Br)c2)CNC1 | 1,903,500,967 | WTKOQJMEHUQLPE-UHFFFAOYSA-N | 289.104 | 1.427 | 0 | 10 | CDAE | null | O=C(O)C1(Nc2ccc(F)c(Br)c2)CNC1 | true | CC1CCC(CC2(C(C)C)CCC2)CC1C | c1ccc(NC2CNC2)cc1 | 289.104 | 60.9592 | 1.4267 | 3 | 3 |
CCN(C)CCCO[C@@H](C)CN1CCCNCC1 | 2,066,274,644 | RXGXZMDDYDJART-AWEZNQCLSA-N | 257.422 | 1.029 | 0 | 10 | CDAE | null | CCN(C)CCCO[C@@H](C)CN1CCCNCC1 | true | CCC(C)CCCCC(C)CC1CCCCCC1 | C1CNCCNC1 | 257.422 | 77.1287 | 1.0286 | 4 | 1 |
Nc1ccc2oc(=O)n(C[C@H]3OCC[C@@H]3F)c2c1 | 2,058,669,939 | WQBZHZKXCLEFKB-GZMMTYOYSA-N | 252.245 | 1.304 | 0 | 10 | CDAE | null | Nc1ccc2oc(=O)n(C[C@H]3OCC[C@@H]3F)c2c1 | true | CC1CCC2CC(C)C(CC3CCCC3C)C2C1 | O=c1oc2ccccc2n1CC1CCCO1 | 252.245 | 64.1394 | 1.3037 | 5 | 1 |
CO[C@H]1C[C@@H](NCC23CCC(CN)(CC2)OC3)C1 | 2,039,902,447 | YSOZLXFGGMEJFV-VTXSZYRJSA-N | 254.374 | 1.042 | 0 | 10 | CDAE | null | CO[C@H]1C[C@@H](NCC23CCC(CN)(CC2)OC3)C1 | true | CCC1CC(CCC23CCC(CC)(CC2)CC3)C1 | C1CC(NCC23CCC(CC2)OC3)C1 | 254.374 | 70.4601 | 1.0415 | 4 | 2 |
CC[C@@]1(C)NCC[C@]1(NC[C@H]1C[C@H](F)C1)C(=O)O | 2,325,991,080 | YNBGBLSYXVVRDU-WFFHOREQSA-N | 258.337 | 1.31 | 0 | 10 | CDAE | null | CC[C@@]1(C)NCC[C@]1(NC[C@H]1C[C@H](F)C1)C(=O)O | true | CCC1(C)CCCC1(CCC1CC(C)C1)C(C)C | C1CC(CNC2CCNC2)C1 | 258.337 | 67.3052 | 1.3095 | 3 | 3 |
O=S(=O)([C@H]1CCC12CNC2)N1CCCC2(CCC2)C1 | 2,123,311,997 | PGQCXWBNMWNCKP-LBPRGKRZSA-N | 284.425 | 1.334 | 0 | 10 | CDAE | null | O=S(=O)([C@H]1CCC12CNC2)N1CCCC2(CCC2)C1 | true | CC(C)(C1CCCC2(CCC2)C1)C1CCC12CCC2 | O=S(=O)(C1CCC12CNC2)N1CCCC2(CCC2)C1 | 284.425 | 74.3355 | 1.3343 | 3 | 1 |
C[C@@H]1CCC(=O)N1Cc1nn(C)cc1Br | 1,082,828,684 | WOCRMDDZBKYCLL-SSDOTTSWSA-N | 272.146 | 1.694 | 0 | 10 | CDAE | null | C[C@@H]1CCC(=O)N1Cc1nn(C)cc1Br | true | CC1CC(C)C(CC2C(C)CCC2C)C1 | O=C1CCCN1Cc1cc[nH]n1 | 272.146 | 60.154 | 1.6935 | 3 | 0 |
COC[C@]1(C)C[C@@H]1CN1C[C@@H](CO)CC(C)(C)C1 | 2,257,098,094 | VIHILAXNKBHYLK-GUTXKFCHSA-N | 255.402 | 1.999 | 0 | 10 | CDAE | null | COC[C@]1(C)C[C@@H]1CN1C[C@@H](CO)CC(C)(C)C1 | true | CCCC1(C)CC1CC1CC(CC)CC(C)(C)C1 | C1CCN(CC2CC2)CC1 | 255.402 | 73.5038 | 1.9994 | 3 | 1 |
CCN=c1nc(N2C[C@H](CC)OC[C@H]2C)cc[nH]1 | 403,909,012 | MRRCIARAKFJUOP-MNOVXSKESA-N | 250.346 | 1.334 | 0 | 10 | CDAE | null | CCN=c1nc(N2C[C@H](CC)OC[C@H]2C)cc[nH]1 | true | CCCC1CCCC(C2CC(CC)CCC2C)C1 | N=c1nc(N2CCOCC2)cc[nH]1 | 250.346 | 71.5307 | 1.334 | 4 | 1 |
C[C@@H]1CN(C[C@@H]2CCc3ccccc3C2)C[C@@H](CN)O1 | 2,178,394,510 | ZUHUBGQNHKQHQT-CKEIUWERSA-N | 274.408 | 1.84 | 0 | 10 | CDAE | null | C[C@@H]1CN(C[C@@H]2CCc3ccccc3C2)C[C@@H](CN)O1 | true | CCC1CC(C)CC(CC2CCC3CCCCC3C2)C1 | c1ccc2c(c1)CCC(CN1CCOCC1)C2 | 274.408 | 81.7864 | 1.8395 | 3 | 1 |
CS(=O)(=O)C1CN(CCCC(F)(F)C(F)(F)F)C1 | 2,223,683,009 | GBCSGRCXGFNSQW-UHFFFAOYSA-N | 295.273 | 1.693 | 0 | 10 | CDAE | null | CS(=O)(=O)C1CN(CCCC(F)(F)C(F)(F)F)C1 | true | CC(C)(C)C1CC(CCCC(C)(C)C(C)(C)C)C1 | C1CNC1 | 295.273 | 55.3078 | 1.693 | 3 | 0 |
O=C(NCC(F)(F)C(=O)O)N(C1CCC1)C1CCC1 | 2,105,010,718 | BQTFWLXUYBNUDO-UHFFFAOYSA-N | 276.283 | 1.823 | 0 | 10 | CDAE | null | O=C(NCC(F)(F)C(=O)O)N(C1CCC1)C1CCC1 | true | CC(CCC(C)(C)C(C)C)C(C1CCC1)C1CCC1 | C1CC(NC2CCC2)C1 | 276.283 | 63.0985 | 1.8229 | 2 | 2 |
Cn1nc(CN[C@@H]2CC[C@H](O)C2(C)C)cc1C1CC1 | 2,142,121,379 | IWEXHCNVHSRPSE-KGLIPLIRSA-N | 263.385 | 1.937 | 0 | 10 | CDAE | null | Cn1nc(CN[C@@H]2CC[C@H](O)C2(C)C)cc1C1CC1 | true | CC1CC(CCC2CCC(C)C2(C)C)CC1C1CC1 | c1c(CNC2CCCC2)n[nH]c1C1CC1 | 263.385 | 74.8325 | 1.9366 | 4 | 2 |
CCCn1ncnc1C[C@H](O)c1ccncc1OC | 134,694,011 | HBMUQWZKZNKWJK-NSHDSACASA-N | 262.313 | 1.368 | 0 | 10 | CDAE | null | CCCn1ncnc1C[C@H](O)c1ccncc1OC | true | CCCC1CCCC1CC(C)C1CCCCC1CC | c1cc(CCc2ncn[nH]2)ccn1 | 262.313 | 69.7658 | 1.3678 | 6 | 1 |
N[C@@H]1CN(CCCCn2ccnc2)CC12CCOCC2 | 2,169,680,082 | SRBNWTYYGUTXPT-CQSZACIVSA-N | 278.4 | 1.103 | 0 | 10 | CDAE | null | N[C@@H]1CN(CCCCn2ccnc2)CC12CCOCC2 | true | CC1CC(CCCCC2CCCC2)CC12CCCCC2 | c1cn(CCCCN2CCC3(CCOCC3)C2)cn1 | 278.4 | 78.3624 | 1.103 | 5 | 1 |
COc1cc(OC)c([C@@H](O)C(C)(C)CN)c(OC)c1 | 91,909,151 | AOVVLKRAGKEAPW-CYBMUJFWSA-N | 269.341 | 1.731 | 0 | 10 | CDAE | null | COc1cc(OC)c([C@@H](O)C(C)(C)CN)c(OC)c1 | true | CCC1CC(CC)C(C(C)C(C)(C)CC)C(CC)C1 | c1ccccc1 | 269.341 | 73.8932 | 1.7307 | 5 | 2 |
CCCN[C@@H](CCCOC)C1(O)CC([C@@H]2CCOC2)C1 | 2,151,177,553 | JPDFQUJBHKFOOE-CIDNJEQPSA-N | 285.428 | 1.959 | 0 | 10 | CDAE | null | CCCN[C@@H](CCCOC)C1(O)CC([C@@H]2CCOC2)C1 | true | CCCCCC(CCCC)C1(C)CC(C2CCCC2)C1 | C1CC(C2CCOC2)C1 | 285.428 | 79.7915 | 1.9588 | 4 | 2 |
Cc1ncc(N)cc1C(=O)N=[S@](C)(=O)N1CCCCC1 | 2,167,409,210 | BPNLTGBWLGELSZ-FQEVSTJZSA-N | 296.396 | 1.611 | 0 | 10 | CDAE | null | Cc1ncc(N)cc1C(=O)N=[S@](C)(=O)N1CCCCC1 | true | CC1CCC(C)C(C(C)CC(C)(C)C2CCCCC2)C1 | O=C(N=[SH](=O)N1CCCCC1)c1cccnc1 | 296.396 | 79.6353 | 1.61112 | 4 | 1 |
CCC[C@H](COC)C(=O)N1CC2CCC1(C(=O)O)CC2 | 2,193,439,777 | SHWAMEIMWHXXQW-MQYJIDSJSA-N | 283.368 | 1.905 | 0 | 10 | CDAE | null | CCC[C@H](COC)C(=O)N1CC2CCC1(C(=O)O)CC2 | true | CCCC(CCC)C(C)C1CC2CCC1(C(C)C)CC2 | C1CC2CCC1CN2 | 283.368 | 74.3118 | 1.9049 | 3 | 1 |
CC[C@H]1CCN(C2(C(=O)O)CC(n3cncn3)C2)C1 | 2,350,960,174 | CVZBCDBKYSQPCN-ZBOXLXRLSA-N | 264.329 | 1.168 | 0 | 10 | CDAE | null | CC[C@H]1CCN(C2(C(=O)O)CC(n3cncn3)C2)C1 | true | CCC1CCC(C2(C(C)C)CC(C3CCCC3)C2)C1 | c1ncn(C2CC(N3CCCC3)C2)n1 | 264.329 | 68.6308 | 1.1683 | 5 | 1 |
C[C@@H]1CN(C[C@H]2CCOCC[C@H]2N)CC(C)(C)CO1 | 2,120,582,965 | FVXFGBSRQMTQQA-MGPQQGTHSA-N | 270.417 | 1.487 | 0 | 10 | CDAE | null | C[C@@H]1CN(C[C@H]2CCOCC[C@H]2N)CC(C)(C)CO1 | true | CC1CCC(C)(C)CC(CC2CCCCCC2C)C1 | C1COCCC(CN2CCCOCC2)C1 | 270.417 | 77.1534 | 1.4872 | 4 | 1 |
CC(C)SCC(=O)N1CCO[C@@]2(CCOC2)C1 | 546,717,968 | IUOJSHQRPBFTQQ-LBPRGKRZSA-N | 259.371 | 1.146 | 0 | 10 | CDAE | null | CC(C)SCC(=O)N1CCO[C@@]2(CCOC2)C1 | true | CC(C)CCC(C)C1CCCC2(CCCC2)C1 | C1COC2(CCOC2)CN1 | 259.371 | 68.293 | 1.1459 | 4 | 0 |
CC(C)(CN=c1ccc(N)c(N)[nH]1)[C@H]1CCCO1 | 2,028,508,442 | CCNIPWMNWGWKDQ-SNVBAGLBSA-N | 250.346 | 1.285 | 0 | 10 | CDAE | null | CC(C)(CN=c1ccc(N)c(N)[nH]1)[C@H]1CCCO1 | true | CC1CCC(CCC(C)(C)C2CCCC2)CC1C | c1ccc(=NCCC2CCCO2)[nH]c1 | 250.346 | 72.8025 | 1.285 | 4 | 3 |
CC(C)[C@](N)(CO)CCCOC[C@H]1CC12CCOCC2 | 2,198,399,024 | XKUPLPFGPZSXOI-GDBMZVCRSA-N | 285.428 | 1.946 | 0 | 10 | CDAE | null | CC(C)[C@](N)(CO)CCCOC[C@H]1CC12CCOCC2 | true | CCC(C)(CCCCCC1CC12CCCCC2)C(C)C | C1CC2(CCO1)CC2 | 285.428 | 79.4882 | 1.9457 | 4 | 2 |
Cc1nc(OC[C@H](C)N(C)C)ccc1C(=N)NO | 2,055,647,031 | CZPDTITYSOFFBN-QMMMGPOBSA-N | 252.318 | 1.023 | 0 | 10 | CDAE | null | Cc1nc(OC[C@H](C)N(C)C)ccc1C(=N)NO | true | CCC(C)C1CCC(CCC(C)C(C)C)CC1C | c1ccncc1 | 252.318 | 69.3689 | 1.02309 | 5 | 3 |
COc1c(O)ncnc1N[C@@H]1CCC[C@H](OC)CC1 | 718,299,412 | LJLNEIWZTYSVNA-ZJUUUORDSA-N | 267.329 | 1.95 | 0 | 10 | CDAE | null | COc1c(O)ncnc1N[C@@H]1CCC[C@H](OC)CC1 | true | CCC1CCCC(CC2CCCC(C)C2CC)CC1 | c1cc(NC2CCCCCC2)ncn1 | 267.329 | 71.5415 | 1.9504 | 6 | 2 |
CCNCc1csc(N2CC[C@@H](C)[C@](C)(O)C2)n1 | 2,254,165,964 | GWXDCJHLRNMWKD-ZWNOBZJWSA-N | 269.414 | 1.85 | 0 | 10 | CDAE | null | CCNCc1csc(N2CC[C@@H](C)[C@](C)(O)C2)n1 | true | CCCCC1CCC(C2CCC(C)C(C)(C)C2)C1 | c1csc(N2CCCCC2)n1 | 269.414 | 76.1125 | 1.8498 | 5 | 2 |
CN=c1cc(N(C)C[C@@]23C[C@@H](CO2)C3(C)C)cc[nH]1 | 2,273,339,905 | FIZOCFQUHYFVQB-XHDPSFHLSA-N | 261.369 | 1.797 | 0 | 10 | CDAE | null | CN=c1cc(N(C)C[C@@]23C[C@@H](CO2)C3(C)C)cc[nH]1 | true | CCC1CCCC(C(C)CC23CCC(C2)C3(C)C)C1 | N=c1cc(NCC23CC(CO2)C3)cc[nH]1 | 261.369 | 76.1207 | 1.7965 | 3 | 1 |
C[C@@H]1CCN(C(=O)Nc2ncccc2F)[C@@H]1CO | 194,001,526 | KYJWXSFJQKVGIZ-PSASIEDQSA-N | 253.277 | 1.455 | 0 | 10 | CDAE | null | C[C@@H]1CCN(C(=O)Nc2ncccc2F)[C@@H]1CO | true | CCC1C(C)CCC1C(C)CC1CCCCC1C | O=C(Nc1ccccn1)N1CCCC1 | 253.277 | 64.5745 | 1.4553 | 3 | 2 |
C[C@H](N)c1nnc(N(C)C[C@@H]2OCC[C@H]2C(F)(F)F)o1 | 2,240,538,599 | MODPBHOOOBYUAO-RNJXMRFFSA-N | 294.277 | 1.493 | 0 | 10 | CDAE | null | C[C@H](N)c1nnc(N(C)C[C@@H]2OCC[C@H]2C(F)(F)F)o1 | true | CC(C)C1CCC(C(C)CC2CCCC2C(C)(C)C)C1 | c1nnc(NCC2CCCO2)o1 | 294.277 | 64.0724 | 1.4929 | 6 | 1 |
CC[C@@H]1CC[C@@H](C(=O)OCc2ccc(C(=O)OC)cn2)O1 | 793,387,060 | JEXGSBCGWLSYEV-OLZOCXBDSA-N | 293.319 | 1.869 | 0 | 10 | CDAE | null | CC[C@@H]1CC[C@@H](C(=O)OCc2ccc(C(=O)OC)cn2)O1 | true | CCC1CCC(C(C)CCC2CCC(C(C)CC)CC2)C1 | O=C(OCc1ccccn1)C1CCCO1 | 293.319 | 73.5585 | 1.869 | 6 | 0 |
CCc1cc([C@@H]2[C@H](CN)CCCN2CCOC)n(C)n1 | 2,192,391,430 | ALMBAUDYSNUYDE-WFASDCNBSA-N | 280.416 | 1.341 | 0 | 10 | CDAE | null | CCc1cc([C@@H]2[C@H](CN)CCCN2CCOC)n(C)n1 | true | CCCCC1CCCC(CC)C1C1CC(CC)CC1C | c1cc(C2CCCCN2)[nH]n1 | 280.416 | 80.5544 | 1.3407 | 5 | 1 |
C[C@@H]1CN(C(=O)[C@H]2CC(F)(F)CN2)CC(C)(C)C1 | 1,970,152,489 | FCEVWGSWCOTNRX-VHSXEESVSA-N | 260.328 | 1.878 | 0 | 10 | CDAE | null | C[C@@H]1CN(C(=O)[C@H]2CC(F)(F)CN2)CC(C)(C)C1 | true | CC1CC(C(C)C2CCC(C)(C)C2)CC(C)(C)C1 | O=C(C1CCCN1)N1CCCCC1 | 260.328 | 65.4967 | 1.8782 | 2 | 1 |
CN(C[C@@H]1CCCC1(F)F)C(=O)[C@@H]1C[C@H]2CNC[C@@H]21 | 2,117,751,479 | FXMBPFZXOPDZFE-YFKTTZPYSA-N | 272.339 | 1.736 | 0 | 10 | CDAE | null | CN(C[C@@H]1CCCC1(F)F)C(=O)[C@@H]1C[C@H]2CNC[C@@H]21 | true | CC(CC1CCCC1(C)C)C(C)C1CC2CCCC21 | O=C(NCC1CCCC1)C1CC2CNCC21 | 272.339 | 67.8817 | 1.7357 | 2 | 1 |
NC1(CNC[C@@]23COC[C@@H]2C3)CC(C(F)(F)F)C1 | 2,035,662,779 | CNMBWWJRPGCFIW-SEQHWMEXSA-N | 264.291 | 1.282 | 0 | 10 | CDAE | null | NC1(CNC[C@@]23COC[C@@H]2C3)CC(C(F)(F)F)C1 | true | CC1(CCCC23CCCC2C3)CC(C(C)(C)C)C1 | C1CC(CNCC23COCC2C3)C1 | 264.291 | 59.9261 | 1.2823 | 3 | 2 |
Cc1cc(C)nc(C(=O)N(C)[C@@H](C)CNC2CC2)c1 | 714,573,920 | MMWXRFMXVUPNQI-LBPRGKRZSA-N | 261.369 | 1.911 | 0 | 10 | CDAE | null | Cc1cc(C)nc(C(=O)N(C)[C@@H](C)CNC2CC2)c1 | true | CC1CC(C)CC(C(C)C(C)C(C)CCC2CC2)C1 | O=C(NCCNC1CC1)c1ccccn1 | 261.369 | 76.2912 | 1.91094 | 3 | 1 |
O=C(NC1CC(O)(CO)C1)[C@@H]1C[C@H]2CCCCCC[C@@H]21 | 2,284,568,589 | WSWGLWQJWAJWRD-BCWAKEQVSA-N | 281.396 | 1.595 | 0 | 10 | CDAE | null | O=C(NC1CC(O)(CO)C1)[C@@H]1C[C@H]2CCCCCC[C@@H]21 | true | CCC1(C)CC(CC(C)C2CC3CCCCCCC32)C1 | O=C(NC1CCC1)C1CC2CCCCCCC21 | 281.396 | 75.9893 | 1.5949 | 3 | 3 |
COC(C[C@](C)(O)C(=O)Cc1cccc(F)c1F)OC | 2,146,989,282 | WOBHBQJYSQSNGX-AWEZNQCLSA-N | 288.29 | 1.836 | 0 | 10 | CDAE | null | COC(C[C@](C)(O)C(=O)Cc1cccc(F)c1F)OC | true | CCC(CC)CC(C)(C)C(C)CC1CCCC(C)C1C | c1ccccc1 | 288.29 | 68.1158 | 1.8364 | 4 | 1 |
CN1CCC[C@H]1CCN1[C@H]2CCC[C@H](O)[C@H]1CC2 | 1,966,587,126 | ZSAVNLPPWIESKN-XQLPTFJDSA-N | 252.402 | 1.849 | 0 | 10 | CDAE | null | CN1CCC[C@H]1CCN1[C@H]2CCC[C@H](O)[C@H]1CC2 | true | CC1CCCC1CCC1C2CCCC(C)C1CC2 | C1CNC(CCN2C3CCCCC2CC3)C1 | 252.402 | 73.6428 | 1.8485 | 3 | 1 |
CC1(C)CC(=O)NCCN1C(=O)[C@H]1C[C@H]2C=C[C@H]1CC2 | 708,109,760 | ZLNUPTFPZGPCLG-AVGNSLFASA-N | 276.38 | 1.716 | 0 | 10 | CDAE | null | CC1(C)CC(=O)NCCN1C(=O)[C@H]1C[C@H]2C=C[C@H]1CC2 | true | CC1CCCC(C(C)C2CC3CCC2CC3)C(C)(C)C1 | O=C1CCN(C(=O)C2CC3C=CC2CC3)CCN1 | 276.38 | 76.8797 | 1.7158 | 2 | 1 |
CN1CCC[C@H](C(=O)N(C)[C@H]2CCCC[C@@H]2CN)C1 | 705,906,797 | KEDJMMRWFLABED-RDBSUJKOSA-N | 267.417 | 1.304 | 0 | 10 | CDAE | null | CN1CCC[C@H](C(=O)N(C)[C@H]2CCCC[C@@H]2CN)C1 | true | CCC1CCCCC1C(C)C(C)C1CCCC(C)C1 | O=C(NC1CCCCC1)C1CCCNC1 | 267.417 | 77.7914 | 1.3041 | 3 | 1 |
CCN[C@@H](c1cc(Cl)n(C)n1)c1cnn(C)c1OC | 2,112,568,175 | VCICTMQVJJRVTD-LLVKDONJSA-N | 283.763 | 1.515 | 0 | 10 | CDAE | null | CCN[C@@H](c1cc(Cl)n(C)n1)c1cnn(C)c1OC | true | CCCC(C1CC(C)C(C)C1)C1CCC(C)C1CC | c1cc(Cc2cn[nH]c2)n[nH]1 | 283.763 | 73.4977 | 1.5145 | 6 | 1 |
N[C@]1(C(=O)N=c2cc[nH]cc2Cl)CCC[C@H]2C[C@H]21 | 1,968,355,208 | WNGRUALZBNNYCC-IGJMFERPSA-N | 265.744 | 1.613 | 0 | 10 | CDAE | null | N[C@]1(C(=O)N=c2cc[nH]cc2Cl)CCC[C@H]2C[C@H]21 | true | CC1CCCCC1CC(C)C1(C)CCCC2CC21 | O=C(N=c1cc[nH]cc1)C1CCCC2CC21 | 265.744 | 68.7391 | 1.6129 | 2 | 2 |
C[C@@]1(C(=O)NC[C@H](CN)C(F)(F)F)C=CCCC1 | 1,972,347,954 | GOOLOIWZRMSAOS-GXSJLCMTSA-N | 264.291 | 1.986 | 0 | 10 | CDAE | null | C[C@@]1(C(=O)NC[C@H](CN)C(F)(F)F)C=CCCC1 | true | CCC(CCC(C)C1(C)CCCCC1)C(C)(C)C | C1=CCCCC1 | 264.291 | 62.7071 | 1.9862 | 2 | 2 |
COC[C@H](N(C)C[C@@H]1C[C@@H]1C(F)(F)F)C(C)(C)O | 2,076,624,850 | HFQYCVWGBYLXMQ-GUBZILKMSA-N | 269.307 | 1.903 | 0 | 10 | CDAE | null | COC[C@H](N(C)C[C@@H]1C[C@@H]1C(F)(F)F)C(C)(C)O | true | CCCC(C(C)CC1CC1C(C)(C)C)C(C)(C)C | C1CC1 | 269.307 | 62.2438 | 1.9025 | 3 | 1 |
CCC1(CC)NC(=O)C(C)(C)N(C[C@@H]2C[C@H]2OC)C1=O | 2,188,252,765 | NZNBLIXPXKDQIQ-WDEREUQCSA-N | 282.384 | 1.317 | 0 | 10 | CDAE | null | CCC1(CC)NC(=O)C(C)(C)N(C[C@@H]2C[C@H]2OC)C1=O | true | CCC1CC1CC1C(C)C(CC)(CC)CC(C)C1(C)C | O=C1CN(CC2CC2)C(=O)CN1 | 282.384 | 76.1517 | 1.3171 | 3 | 1 |
CC1(C)COCCN1CCOc1ccc2c(c1)OCO2 | 1,365,300,352 | PDZYRFHUGXTNPH-UHFFFAOYSA-N | 279.336 | 1.905 | 0 | 10 | CDAE | null | CC1(C)COCCN1CCOc1ccc2c(c1)OCO2 | true | CC1(C)CCCCC1CCCC1CCC2CCCC2C1 | c1cc2c(cc1OCCN1CCOCC1)OCO2 | 279.336 | 74.531 | 1.9049 | 5 | 0 |
CNC1(CC(=O)NC2(C(F)F)CCOCC2)CC1 | 1,973,244,238 | OMSKOAOIRQPJMM-UHFFFAOYSA-N | 262.3 | 1.059 | 0 | 10 | CDAE | null | CNC1(CC(=O)NC2(C(F)F)CCOCC2)CC1 | true | CCC1(CC(C)CC2(C(C)C)CCCCC2)CC1 | O=C(CC1CC1)NC1CCOCC1 | 262.3 | 62.5724 | 1.059 | 3 | 2 |
CCOC1CC(CNC(=O)N2CC[C@]2(C)CC(=O)O)C1 | 2,237,831,697 | XEHNJQLUIPZWBL-QIMFLAQGSA-N | 284.356 | 1.45 | 0 | 10 | CDAE | null | CCOC1CC(CNC(=O)N2CC[C@]2(C)CC(=O)O)C1 | true | CCCC1CC(CCC(C)C2CCC2(C)CC(C)C)C1 | O=C(NCC1CCC1)N1CCC1 | 284.356 | 73.5175 | 1.4502 | 3 | 2 |
Cn1nccc1[C@@H]1CCC[C@H](NCCOCCCN)C1 | 629,540,760 | XKOAILGGATWSIW-KGLIPLIRSA-N | 280.416 | 1.401 | 0 | 10 | CDAE | null | Cn1nccc1[C@@H]1CCC[C@H](NCCOCCCN)C1 | true | CCCCCCCCC1CCCC(C2CCCC2C)C1 | c1cc(C2CCCCC2)[nH]n1 | 280.416 | 80.6981 | 1.4013 | 5 | 2 |
CCN1CC[C@@H](CNC(=O)c2ccoc2CC(=O)OC)C1 | 289,567,039 | LMAJAIGDTLXAPZ-NSHDSACASA-N | 294.351 | 1.067 | 0 | 10 | CDAE | null | CCN1CC[C@@H](CNC(=O)c2ccoc2CC(=O)OC)C1 | true | CCC(C)CC1CCCC1C(C)CCC1CCC(CC)C1 | O=C(NCC1CCNC1)c1ccoc1 | 294.351 | 76.9822 | 1.0667 | 5 | 1 |
COCCC1(C[C@H](N)[C@]2(O)C[C@@H]3C[C@@H](OC)C[C@@H]32)CC1 | 2,195,187,536 | MAAIIONOGAMHEC-RGHULWKBSA-N | 283.412 | 1.697 | 0 | 10 | CDAE | null | COCCC1(C[C@H](N)[C@]2(O)C[C@@H]3C[C@@H](OC)C[C@@H]32)CC1 | true | CCCCC1(CC(C)C2(C)CC3CC(CC)CC32)CC1 | C1CC2CC(CCC3CC3)C2C1 | 283.412 | 77.3302 | 1.6965 | 4 | 2 |
CC(C)(C)OC(=O)CCNC(=O)CCc1ccc[nH]1 | 1,866,253,001 | RWNTYLCODMDMJA-UHFFFAOYSA-N | 266.341 | 1.795 | 0 | 10 | CDAE | null | CC(C)(C)OC(=O)CCNC(=O)CCc1ccc[nH]1 | true | CC(CCCC(C)CC(C)(C)C)CCC1CCCC1 | c1cc[nH]c1 | 266.341 | 72.5854 | 1.7953 | 3 | 2 |
CCn1cc(N=c2ccnc(Br)[nH]2)cn1 | 1,935,353,532 | KPYKGKUBBRDMMC-UHFFFAOYSA-N | 268.118 | 1.621 | 0 | 10 | CDAE | null | CCn1cc(N=c2ccnc(Br)[nH]2)cn1 | true | CCC1CCC(CC2CCCC(C)C2)C1 | c1cc(=Nc2cn[nH]c2)[nH]cn1 | 268.118 | 59.4117 | 1.621 | 4 | 1 |
Cn1ncc([C@@H](C[C@H]2[C@H]3[C@H]4C[C@@H]2C[C@H]43)OCC(=O)O)n1 | 2,292,357,391 | XGLMMLUOZGDWLP-GSUVNSRESA-N | 277.324 | 1.25 | 0 | 10 | CDAE | null | Cn1ncc([C@@H](C[C@@H]2[C@H]3C[C@@H]4[C@H](C3)[C@H]24)OCC(=O)O)n1 | false | CC(C)CCC(CC1C2CC3C(C2)C13)C1CCC(C)C1 | c1n[nH]nc1CCC1C2CC3C(C2)C13 | 277.324 | 68.6328 | 1.2495 | 5 | 1 |
CC[C@]1(C)OCC[C@H](CN(C)[C@@H]2CCOC2)[C@H]1NC | 2,098,907,360 | GKYQSNWYYIXVRE-TUVASFSCSA-N | 270.417 | 1.5 | 0 | 10 | CDAE | null | CC[C@]1(C)OCC[C@H](CN(C)[C@@H]2CCOC2)[C@H]1NC | true | CCC1C(CC(C)C2CCCC2)CCCC1(C)CC | C1CC(CNC2CCOC2)CCO1 | 270.417 | 77.4567 | 1.5003 | 4 | 1 |
CN1CCN([C@@H]2C[C@H](C(F)F)CC[C@H]2O)C(C)(C)C1 | 2,094,044,082 | UGFHPXBWOXEDBF-IJLUTSLNSA-N | 276.371 | 1.807 | 0 | 10 | CDAE | null | CN1CCN([C@@H]2C[C@H](C(F)F)CC[C@H]2O)C(C)(C)C1 | true | CC1CCC(C2CC(C(C)C)CCC2C)C(C)(C)C1 | C1CCC(N2CCNCC2)CC1 | 276.371 | 71.4218 | 1.8071 | 3 | 1 |
CN1CCC2(CCN(CCOC(C)(C)CN)CC2)C1 | 2,335,650,637 | SFZFJNQCNHKYET-UHFFFAOYSA-N | 269.433 | 1.158 | 0 | 10 | CDAE | null | CN1CCC2(CCN(CCOC(C)(C)CN)CC2)C1 | true | CCC(C)(C)CCCC1CCC2(CCC(C)C2)CC1 | C1CC2(CCN1)CCNC2 | 269.433 | 79.3064 | 1.158 | 4 | 1 |
CCC[C@@H]1C[C@]2(CCO1)N[C@@H](C(=O)O)C(C)(C)O2 | 2,067,727,097 | WFEMOMBLULRRJN-GBIKHYSHSA-N | 257.33 | 1.513 | 0 | 10 | CDAE | null | CCC[C@@H]1C[C@]2(CCO1)N[C@@H](C(=O)O)C(C)(C)O2 | true | CCCC1CCCC2(C1)CC(C(C)C)C(C)(C)C2 | C1COC2(CCOCC2)N1 | 257.33 | 66.3365 | 1.5134 | 4 | 2 |
CCC(=O)NC[C@H](C)NC(=O)c1oc(C2CC2)nc1C | 1,408,061,089 | SQNOOHCGUFQBNC-QMMMGPOBSA-N | 279.34 | 1.505 | 0 | 10 | CDAE | null | CCC(=O)NC[C@H](C)NC(=O)c1oc(C2CC2)nc1C | true | CCC(C)CCC(C)CC(C)C1CC(C2CC2)CC1C | c1coc(C2CC2)n1 | 279.34 | 73.4439 | 1.50492 | 4 | 2 |
CC[C@H](COC)NC(=O)[C@H]1COc2cc(F)ccc2C1 | 625,749,021 | UVFODXVAMJXGKA-DGCLKSJQSA-N | 281.327 | 1.918 | 0 | 10 | CDAE | null | CC[C@H](COC)NC(=O)[C@H]1COc2cc(F)ccc2C1 | true | CCCC(CC)CC(C)C1CCC2CC(C)CCC2C1 | c1ccc2c(c1)CCCO2 | 281.327 | 73.1867 | 1.918 | 3 | 1 |
O=C(OCC1CCCC1)C1=NO[C@@]2(CCNC2)C1 | 2,034,005,377 | XUWRAEFVHZMCNR-ZDUSSCGKSA-N | 252.314 | 1.228 | 0 | 10 | CDAE | null | O=C(OCC1CCCC1)C1=NO[C@@]2(CCNC2)C1 | true | CC(CCC1CCCC1)C1CCC2(CCCC2)C1 | O=C(OCC1CCCC1)C1=NOC2(CCNC2)C1 | 252.314 | 66.2717 | 1.2282 | 5 | 1 |
CC1(C)C[C@](NCCOC2CCC2)(C(=O)O)CCN1 | 2,346,579,978 | AKLASLXQDFNXRD-AWEZNQCLSA-N | 270.373 | 1.131 | 0 | 10 | CDAE | null | CC1(C)C[C@](NCCOC2CCC2)(C(=O)O)CCN1 | true | CC(C)C1(CCCCC2CCC2)CCCC(C)(C)C1 | C1CC(OCCNC2CCNCC2)C1 | 270.373 | 73.2762 | 1.1305 | 4 | 3 |
COC[C@]1(C(=O)N(C)c2ccc(Cl)nc2)CCOC1 | 841,209,439 | MOWIUOGXPJCEPM-CYBMUJFWSA-N | 284.743 | 1.751 | 0 | 10 | CDAE | null | COC[C@]1(C(=O)N(C)c2ccc(Cl)nc2)CCOC1 | true | CCCC1(C(C)C(C)C2CCC(C)CC2)CCCC1 | O=C(Nc1cccnc1)C1CCOC1 | 284.743 | 72.402 | 1.7509 | 4 | 0 |
C[C@H](CC(=O)N[C@@H]1C[P@@](C)(=O)C[C@@H]1N)c1ccccc1 | 2,183,680,571 | UWEIFJAOARCFIX-MCOIJGOFSA-N | 294.335 | 1.999 | 0 | 10 | CDAE | null | C[C@H](CC(=O)N[C@@H]1C[P@@](C)(=O)C[C@@H]1N)c1ccccc1 | true | CC(CC(C)C1CCCCC1)CC1CC(C)(C)CC1C | O=C(CCc1ccccc1)NC1CC[PH](=O)C1 | 294.335 | 82.6446 | 1.9988 | 3 | 2 |
COC1(OC)CCN(C(=O)[C@@H]2CC3(CCC3)CO2)C1 | 2,131,150,812 | DQMNBRWMNWUNGL-NSHDSACASA-N | 269.341 | 1.167 | 0 | 10 | CDAE | null | COC1(OC)CCN(C(=O)[C@@H]2CC3(CCC3)CO2)C1 | true | CCC1(CC)CCC(C(C)C2CCC3(CCC3)C2)C1 | O=C(C1CC2(CCC2)CO1)N1CCCC1 | 269.341 | 68.587 | 1.167 | 4 | 0 |
CN(C)[C@@H]1CN([C@@H]2C[C@@](C)(F)CC[C@H]2N)CC1(C)C | 2,228,101,462 | BETXLHBGSSKPFW-BHPKHCPMSA-N | 271.424 | 1.866 | 0 | 10 | CDAE | null | CN(C)[C@@H]1CN([C@@H]2C[C@@](C)(F)CC[C@H]2N)CC1(C)C | true | CC(C)C1CC(C2CC(C)(C)CCC2C)CC1(C)C | C1CCC(N2CCCC2)CC1 | 271.424 | 77.9564 | 1.8664 | 3 | 1 |
O=C(CCOC[C@H]1O[C@H]2CC[C@H]1C2)NC1CCC1 | 2,327,541,345 | DGMOOUYCUQTRJJ-WCFLWFBJSA-N | 253.342 | 1.629 | 0 | 10 | CDAE | null | O=C(CCOC[C@H]1O[C@H]2CC[C@H]1C2)NC1CCC1 | true | CC(CCCCC1CC2CCC1C2)CC1CCC1 | O=C(CCOCC1OC2CCC1C2)NC1CCC1 | 253.342 | 67.2197 | 1.6293 | 3 | 1 |
CCOC(=O)[C@@H](C)N1CCCC[C@H]1CNC(C)C | 250,666,630 | IRCGZKAOEYRZIG-OLZOCXBDSA-N | 256.39 | 1.791 | 0 | 10 | CDAE | null | CCOC(=O)[C@@H](C)N1CCCC[C@H]1CNC(C)C | true | CCCC(C)C(C)C1CCCCC1CCC(C)C | C1CCNCC1 | 256.39 | 73.5787 | 1.7905 | 4 | 1 |
CN1CC[C@H](COc2cc(F)cc(CN)c2)C1=O | 692,755,637 | ZHOXOMQAZVYZEI-SNVBAGLBSA-N | 252.289 | 1.142 | 0 | 10 | CDAE | null | CN1CC[C@H](COc2cc(F)cc(CN)c2)C1=O | true | CCC1CC(C)CC(CCC2CCC(C)C2C)C1 | O=C1NCCC1COc1ccccc1 | 252.289 | 65.5304 | 1.1415 | 3 | 1 |
CCN(C[C@H](N)[C@@H](O)C(C)(C)C)[C@H]1CCCOC1 | 2,072,687,237 | DIADUSWWEULQNS-RWMBFGLXSA-N | 258.406 | 1.222 | 0 | 10 | CDAE | null | CCN(C[C@H](N)[C@@H](O)C(C)(C)C)[C@H]1CCCOC1 | true | CCC(CC(C)C(C)C(C)(C)C)C1CCCCC1 | C1CCOCC1 | 258.406 | 74.5252 | 1.2216 | 4 | 2 |
Cc1cnc(CN[C@H](CO)CNC(=O)CC2CCC2)s1 | 1,379,368,560 | CQCIGGDQSSNVDR-LBPRGKRZSA-N | 297.424 | 1.208 | 0 | 10 | CDAE | null | Cc1cnc(CN[C@H](CO)CNC(=O)CC2CCC2)s1 | true | CCC(CCC(C)CC1CCC1)CCC1CCC(C)C1 | O=C(CC1CCC1)NCCNCc1nccs1 | 297.424 | 79.5322 | 1.20842 | 5 | 3 |
CC1(C)[C@@H](N)CC[C@H]1N=c1ccnc(C(F)(F)F)[nH]1 | 2,142,118,587 | OMLOBQDVZDZZEX-JGVFFNPUSA-N | 274.29 | 1.845 | 0 | 10 | CDAE | null | CC1(C)[C@@H](N)CC[C@H]1N=c1ccnc(C(F)(F)F)[nH]1 | true | CC1CCC(CC2CCCC(C(C)(C)C)C2)C1(C)C | c1cc(=NC2CCCC2)[nH]cn1 | 274.29 | 63.9311 | 1.8451 | 3 | 2 |
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