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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CCOc1nc(N)nc(NC[C@@H]2C[C@H]3[C@@H](C2)C3(F)F)n1 | 693,316,755 | OAUQKMVZPZQTBV-RNLVFQAGSA-N | 285.298 | 1.556 | 0 | 10 | CDAE | null | CCOc1nc(N)nc(NC[C@H]2C[C@@H]3[C@H](C2)C3(F)F)n1 | false | CCCC1CC(C)CC(CCC2CC3C(C2)C3(C)C)C1 | c1ncnc(NCC2CC3CC3C2)n1 | 285.298 | 68.5491 | 1.5557 | 6 | 2 |
CC(=O)c1ccc2c(c1)CCN(C(=O)[C@@H](C)CN)CC2 | 335,007,747 | PZJCCQCSCUOAMS-NSHDSACASA-N | 274.364 | 1.411 | 0 | 10 | CDAE | null | CC(=O)c1ccc2c(c1)CCN(C(=O)[C@@H](C)CN)CC2 | true | CCC(C)C(C)C1CCC2CCC(C(C)C)CC2CC1 | c1ccc2c(c1)CCNCC2 | 274.364 | 78.6529 | 1.4112 | 3 | 1 |
OCCNCCCNC[C@@H]1CCCC(F)(F)C1 | 2,303,210,373 | OPODWYUZOBBMJF-LLVKDONJSA-N | 250.333 | 1.374 | 0 | 10 | CDAE | null | OCCNCCCNC[C@@H]1CCCC(F)(F)C1 | true | CCCCCCCCCC1CCCC(C)(C)C1 | C1CCCCC1 | 250.333 | 64.3472 | 1.3735 | 3 | 3 |
Cc1cc(C(=O)OC[C@@H]2CN(C)C(=O)O2)c(C)[nH]1 | 802,930,757 | DQAYXWHXXXDQFL-VIFPVBQESA-N | 252.27 | 1.239 | 0 | 10 | CDAE | null | Cc1cc(C(=O)OC[C@@H]2CN(C)C(=O)O2)c(C)[nH]1 | true | CC1CC(C)C(C(C)CCC2CC(C)C(C)C2)C1 | O=C1NCC(COC(=O)c2cc[nH]c2)O1 | 252.27 | 63.4482 | 1.23894 | 4 | 1 |
CC[C@@]1(COCc2cncc(C)c2)COCCN1 | 2,049,927,675 | XWFOZPPMARKALD-AWEZNQCLSA-N | 250.342 | 1.675 | 0 | 10 | CDAE | null | CC[C@@]1(COCc2cncc(C)c2)COCCN1 | true | CCC1(CCCC2CCCC(C)C2)CCCCC1 | c1cncc(COCC2COCCN2)c1 | 250.342 | 70.4737 | 1.67522 | 4 | 1 |
CN1[C@H]2CC[C@H]1CC([C@H](C[C@@H]1CCOC1)NN)C2 | 400,919,154 | DZVJKNYRFHHBNK-PYJNHQTQSA-N | 253.39 | 1.118 | 0 | 10 | CDAE | null | CN1[C@H]2CC[C@H]1CC([C@H](C[C@@H]1CCOC1)NN)C2 | true | CCC(CC1CCCC1)C1CC2CCC(C1)C2C | C1CC(CCC2CC3CCC(C2)N3)CO1 | 253.39 | 71.9511 | 1.1177 | 4 | 2 |
CC(C)C[C@@H](NC(=O)N[C@@H]1C[C@H]2CCC[C@@H]21)C(=O)O | 2,087,579,463 | OHZNVSPFDFOOAZ-WRWGMCAJSA-N | 268.357 | 1.974 | 0 | 10 | CDAE | null | CC(C)C[C@@H](NC(=O)N[C@@H]1C[C@H]2CCC[C@@H]21)C(=O)O | true | CC(C)CC(CC(C)CC1CC2CCCC21)C(C)C | C1CC2CCC2C1 | 268.357 | 71.7822 | 1.9735 | 2 | 3 |
CC(C)C(C)(C)C[C@@H](C[C@@H]1CN(C)CCN1C)NN | 713,254,070 | QNNCEVQYQCRKGV-ZIAGYGMSSA-N | 270.465 | 1.527 | 0 | 10 | CDAE | null | CC(C)C(C)(C)C[C@@H](C[C@@H]1CN(C)CCN1C)NN | true | CCC(CC1CC(C)CCC1C)CC(C)(C)C(C)C | C1CNCCN1 | 270.465 | 82.8791 | 1.5265 | 4 | 2 |
CC1(C)CCC[C@]1(O)CNC(=O)C[C@](C)(N)C1CCC1 | 2,201,506,042 | WQRPHUPLPCGRPT-HOTGVXAUSA-N | 282.428 | 1.951 | 0 | 10 | CDAE | null | CC1(C)CCC[C@]1(O)CNC(=O)C[C@](C)(N)C1CCC1 | true | CC(CCC1(C)CCCC1(C)C)CC(C)(C)C1CCC1 | O=C(CCC1CCC1)NCC1CCCC1 | 282.428 | 80.1419 | 1.9514 | 3 | 3 |
Cn1c(Cl)cnc1CNCC[C@@H]1CC2(CC2)CN1 | 2,035,176,468 | MUTXZNRZVHAPPT-SNVBAGLBSA-N | 268.792 | 1.695 | 0 | 10 | CDAE | null | Cn1c(Cl)cnc1CNCC[C@@H]1CC2(CC2)CN1 | true | CC1CCC(CCCCC2CCC3(CC3)C2)C1C | c1c[nH]c(CNCCC2CC3(CC3)CN2)n1 | 268.792 | 72.6164 | 1.6953 | 4 | 2 |
CN[C@H](CS(=O)(=O)CCOC1CC1)C1CCCC1 | 2,070,830,248 | SCYCGEUBVPTHFR-CYBMUJFWSA-N | 275.414 | 1.358 | 0 | 10 | CDAE | null | CN[C@H](CS(=O)(=O)CCOC1CC1)C1CCCC1 | true | CCC(CC(C)(C)CCCC1CC1)C1CCCC1 | O=S(=O)(CCOC1CC1)CCC1CCCC1 | 275.414 | 72.4335 | 1.3584 | 4 | 1 |
CC[C@@H]1CN([C@H](CN)c2cn(CC)cn2)C[C@H](C)O1 | 2,088,030,390 | YOEDJDPBVHEUOM-OUCADQQQSA-N | 266.389 | 1.402 | 0 | 10 | CDAE | null | CC[C@@H]1CN([C@H](CN)c2cn(CC)cn2)C[C@H](C)O1 | true | CCC1CCC(C(CC)C2CC(C)CC(CC)C2)C1 | c1nc(CN2CCOCC2)c[nH]1 | 266.389 | 75.8954 | 1.4021 | 5 | 1 |
CCNC(C)(C)C(=O)N[C@H]1c2ccccc2C[C@@H]1O | 311,312,450 | RIHRLQQYNKFNQP-STQMWFEESA-N | 262.353 | 1.149 | 0 | 10 | CDAE | null | CCNC(C)(C)C(=O)N[C@H]1c2ccccc2C[C@@H]1O | true | CCCC(C)(C)C(C)CC1C(C)CC2CCCCC21 | c1ccc2c(c1)CCC2 | 262.353 | 74.7922 | 1.149 | 3 | 3 |
CCCN[C@H](c1ncc2sccc2n1)[C@@H](CN)OC | 2,352,330,358 | FUYPYOUUGPAENC-PWSUYJOCSA-N | 280.397 | 1.706 | 0 | 10 | CDAE | null | CCCN[C@H](c1ncc2sccc2n1)[C@@H](CN)OC | true | CCCCC(C(CC)CC)C1CCC2CCCC2C1 | c1ncc2sccc2n1 | 280.397 | 78.3011 | 1.7057 | 6 | 2 |
C[C@@H]1COC[C@@H]1N(C)Cc1ccc(C(=O)O)cc1F | 688,234,585 | ANSTZUAPNHLURJ-RNCFNFMXSA-N | 267.3 | 1.991 | 0 | 10 | CDAE | null | C[C@@H]1COC[C@@H]1N(C)Cc1ccc(C(=O)O)cc1F | true | CC(C)C1CCC(CC(C)C2CCCC2C)C(C)C1 | c1ccc(CNC2CCOC2)cc1 | 267.3 | 68.5973 | 1.9906 | 3 | 1 |
CC(C)CC[C@H](NC(=O)N[C@H]1CC[C@H]1N(C)C)C(=O)O | 2,157,716,893 | ACINJALVMWILMS-SDDRHHMPSA-N | 285.388 | 1.268 | 0 | 10 | CDAE | null | CC(C)CC[C@H](NC(=O)N[C@H]1CC[C@H]1N(C)C)C(=O)O | true | CC(C)CCC(CC(C)CC1CCC1C(C)C)C(C)C | C1CCC1 | 285.388 | 77.6602 | 1.2676 | 3 | 3 |
O[C@@H]1[C@@H]2C[C@H]3[C@@H](C2)CN(Cc2nc(Cl)cs2)[C@H]31 | 1,963,628,341 | BKGUDMVZDDVNFJ-JFIPXVDISA-N | 270.785 | 1.998 | 0 | 10 | CDAE | null | O[C@@H]1[C@H]2C[C@H]3CN(Cc4nc(Cl)cs4)[C@@H]1[C@H]3C2 | false | CC1CCC(CC2CC3CC4CC3C2C4C)C1 | c1csc(CN2CC3CC4CC3C2C4)n1 | 270.785 | 67.0328 | 1.9976 | 4 | 1 |
CNc1cncc(N=S2(=O)CCC3(CCN3)CC2)n1 | 2,117,310,387 | WUGWPFHKQADWSR-UHFFFAOYSA-N | 281.385 | 1.144 | 0 | 10 | CDAE | null | CNc1cncc(N=S2(=O)CCC3(CCN3)CC2)n1 | true | CCC1CCCC(CC2(C)CCC3(CCC3)CC2)C1 | O=S1(=Nc2cnccn2)CCC2(CCN2)CC1 | 281.385 | 76.1278 | 1.1437 | 6 | 2 |
CCc1nnc([C@H](O)[C@H]2C[C@@H]3CNC[C@@H]3C2)s1 | 1,996,789,606 | YMFYAVAVBUZPJM-PKIKSRDPSA-N | 253.371 | 1.38 | 0 | 10 | CDAE | null | CCc1nnc([C@H](O)[C@@H]2C[C@H]3CNC[C@H]3C2)s1 | false | CCC1CCC(C(C)C2CC3CCCC3C2)C1 | c1nnc(CC2CC3CNCC3C2)s1 | 253.371 | 66.8205 | 1.3795 | 5 | 2 |
C[C@]12CO[C@](C(=O)N[C@H](CC(=O)O)C(F)(F)F)(C1)C2 | 2,140,290,710 | TXPLGPLNNMHXCX-DRTBCBBWSA-N | 281.23 | 1.077 | 0 | 10 | CDAE | null | C[C@]12CO[C@](C(=O)N[C@H](CC(=O)O)C(F)(F)F)(C1)C2 | true | CC(C)CC(CC(C)C12CCC(C)(C1)C2)C(C)(C)C | C1OC2CC1C2 | 281.23 | 56.2625 | 1.0773 | 3 | 2 |
COC[C@]12CN([C@@](C)(CN)CC3CC3)C[C@@]1(C)C2 | 2,046,797,279 | ILPBYRGQOQDVEX-KFWWJZLASA-N | 252.402 | 1.862 | 0 | 10 | CDAE | null | COC[C@]12CN([C@@](C)(CN)CC3CC3)C[C@@]1(C)C2 | true | CCCC12CC(C(C)(CC)CC3CC3)CC1(C)C2 | C1CC1CCN1CC2CC2C1 | 252.402 | 73.4064 | 1.8623 | 3 | 1 |
C[C@@H]1CCC[C@@]1(CO)CN(C)[C@H](CO)CC1CC1 | 2,219,031,023 | ZBNSMRDBAKBQFP-SNPRPXQTSA-N | 255.402 | 1.878 | 0 | 10 | CDAE | null | C[C@@H]1CCC[C@@]1(CO)CN(C)[C@H](CO)CC1CC1 | true | CCC(CC1CC1)C(C)CC1(CC)CCCC1C | C1CCC(CNCCC2CC2)C1 | 255.402 | 73.3786 | 1.8779 | 3 | 2 |
O=C(O)[C@@H]1CCC[C@@H](CN[C@@H](CF)C(F)(F)F)O1 | 2,073,539,578 | DUAIWVOJGOOKRC-FXQIFTODSA-N | 273.226 | 1.499 | 0 | 10 | CDAE | null | O=C(O)[C@@H]1CCC[C@@H](CN[C@@H](CF)C(F)(F)F)O1 | true | CCC(CCC1CCCC(C(C)C)C1)C(C)(C)C | C1CCOCC1 | 273.226 | 53.9685 | 1.4987 | 3 | 2 |
CO[C@@H]1CC[C@@H]2CN([C@H]3CNC[C@@]4(CCCO4)C3)C[C@@H]21 | 1,924,244,598 | CUALBBPJRHWQDM-IBEHDNSVSA-N | 280.412 | 1.254 | 0 | 10 | CDAE | null | CO[C@@H]1CC[C@@H]2CN([C@H]3CNC[C@@]4(CCCO4)C3)C[C@@H]21 | true | CCC1CCC2CC(C3CCCC4(CCCC4)C3)CC12 | C1CC2CN(C3CNCC4(CCCO4)C3)CC2C1 | 280.412 | 77.7757 | 1.2543 | 4 | 1 |
CCC1(CC)CN([C@@]2(CN)CCOC[C@H]2OC)CCO1 | 2,152,725,164 | OEWCWEPWWFXAQO-UKRRQHHQSA-N | 286.416 | 1.01 | 0 | 10 | CDAE | null | CCC1(CC)CN([C@@]2(CN)CCOC[C@H]2OC)CCO1 | true | CCC1CCCCC1(CC)C1CCCC(CC)(CC)C1 | C1CC(N2CCOCC2)CCO1 | 286.416 | 78.8564 | 1.0102 | 5 | 1 |
CCN[C@@H]1C[C@H](C)N(Cc2cnc(N(C)C)s2)C1 | 2,032,213,349 | XUCIGRMXWJXFSZ-WDEREUQCSA-N | 268.43 | 1.781 | 0 | 10 | CDAE | null | CCN[C@@H]1C[C@H](C)N(Cc2cnc(N(C)C)s2)C1 | true | CCCC1CC(C)C(CC2CCC(C(C)C)C2)C1 | c1ncc(CN2CCCC2)s1 | 268.43 | 78.3947 | 1.7814 | 5 | 1 |
CN1CC2(CCN2S(=O)(=O)c2ccc(F)cc2F)C1 | 2,277,461,766 | LZZYCEVALYGMAJ-UHFFFAOYSA-N | 288.319 | 1.043 | 0 | 10 | CDAE | null | CN1CC2(CCN2S(=O)(=O)c2ccc(F)cc2F)C1 | true | CC1CCC(C(C)(C)C2CCC23CC(C)C3)C(C)C1 | O=S(=O)(c1ccccc1)N1CCC12CNC2 | 288.319 | 65.0948 | 1.0434 | 3 | 0 |
CC[C@@H]1CC[C@@H]1NCCc1nnc(Br)n1C | 1,986,764,993 | VKEBMCSOXFWPDC-BDAKNGLRSA-N | 287.205 | 1.898 | 0 | 10 | CDAE | null | CC[C@@H]1CC[C@@H]1NCCc1nnc(Br)n1C | true | CCC1CCC1CCCC1CCC(C)C1C | c1nnc(CCNC2CCC2)[nH]1 | 287.205 | 67.2127 | 1.8983 | 4 | 1 |
COCCNC[C@H]1CCN(Cc2c(Cl)cnn2C)C1 | 2,111,929,120 | JKPIRKARCDCJIJ-LLVKDONJSA-N | 286.807 | 1.131 | 0 | 10 | CDAE | null | COCCNC[C@H]1CCN(Cc2c(Cl)cnn2C)C1 | true | CCCCCCC1CCC(CC2C(C)CCC2C)C1 | c1cc(CN2CCCC2)[nH]n1 | 286.807 | 76.3477 | 1.1314 | 5 | 1 |
NC[C@@H]1CCC[C@@H](C(=O)NC[C@@H]2C[C@@H]2C2CC2)O1 | 2,311,062,187 | YZDFZSVPZVEUKR-RVMXOQNASA-N | 252.358 | 1.045 | 0 | 10 | CDAE | null | NC[C@@H]1CCC[C@@H](C(=O)NC[C@@H]2C[C@@H]2C2CC2)O1 | true | CCC1CCCC(C(C)CCC2CC2C2CC2)C1 | O=C(NCC1CC1C1CC1)C1CCCCO1 | 252.358 | 68.8971 | 1.0451 | 3 | 2 |
CCc1nc([C@H](O)[C@H]2C[C@H](CC)CN2)cn1CC | 2,041,328,752 | ZJLZUIVSROXPOM-MISXGVKJSA-N | 251.374 | 1.887 | 0 | 10 | CDAE | null | CCc1nc([C@H](O)[C@H]2C[C@H](CC)CN2)cn1CC | true | CCC1CCC(C(C)C2CC(CC)C(CC)C2)C1 | c1nc(CC2CCCN2)c[nH]1 | 251.374 | 72.4275 | 1.8869 | 4 | 2 |
CC(C)NC(=O)[C@@H]1CSCN1C(=O)c1ccccc1 | 48,420,666 | SQEUNXPSBHGUBE-LBPRGKRZSA-N | 278.377 | 1.726 | 0 | 10 | CDAE | null | CC(C)NC(=O)[C@@H]1CSCN1C(=O)c1ccccc1 | true | CC(C)CC(C)C1CCCC1C(C)C1CCCCC1 | O=C(c1ccccc1)N1CCSC1 | 278.377 | 77.0032 | 1.7263 | 3 | 1 |
Cc1cc(CNC[C@H]2[C@@H](CO)[C@H]3C=C[C@H]2O3)sn1 | 2,086,797,160 | VDACYEZCGNNNON-UMSGYPCISA-N | 266.366 | 1.103 | 0 | 10 | CDAE | null | Cc1cc(CNC[C@H]2[C@@H](CO)[C@H]3C=C[C@H]2O3)sn1 | true | CCC1C2CCC(C2)C1CCCC1CCC(C)C1 | C1=CC2OC1CC2CNCc1ccns1 | 266.366 | 70.4245 | 1.10302 | 5 | 2 |
CN1CCC[C@H](CCn2cc(CC3(N)CCC3)nn2)C1 | 2,151,375,303 | LMOAYIIPJBZUBU-CYBMUJFWSA-N | 277.416 | 1.434 | 0 | 10 | CDAE | null | CN1CCC[C@H](CCn2cc(CC3(N)CCC3)nn2)C1 | true | CC1CCCC(CCC2CCC(CC3(C)CCC3)C2)C1 | c1c(CC2CCC2)nnn1CCC1CCCNC1 | 277.416 | 79.3334 | 1.4339 | 5 | 1 |
CN[C@H](CC1CCOCC1)[C@]1(O)C[C@H]2C=C[C@H]1C2 | 2,030,830,338 | VLAPKBYBRWJAEJ-XQLPTFJDSA-N | 251.37 | 1.718 | 0 | 10 | CDAE | null | CN[C@H](CC1CCOCC1)[C@]1(O)C[C@H]2C=C[C@H]1C2 | true | CCC(CC1CCCCC1)C1(C)CC2CCC1C2 | C1=CC2CC1CC2CCC1CCOCC1 | 251.37 | 71.3115 | 1.7182 | 3 | 2 |
CC(C)NC[C@@H](O)CN(C)[C@@H]1CCCC1(F)F | 1,997,785,389 | BUPCPLWJEQBSAR-GHMZBOCLSA-N | 250.333 | 1.465 | 0 | 10 | CDAE | null | CC(C)NC[C@@H](O)CN(C)[C@@H]1CCCC1(F)F | true | CC(C)CCC(C)CC(C)C1CCCC1(C)C | C1CCCC1 | 250.333 | 64.3615 | 1.4649 | 3 | 2 |
CC[C@@H]1CCC[C@](CN)([C@H]2CS(=O)(=O)C[C@H]2OC)C1 | 696,857,295 | WELQBPOFJZNSPP-RQJABVFESA-N | 289.441 | 1.591 | 0 | 10 | CDAE | null | CC[C@@H]1CCC[C@](CN)([C@H]2CS(=O)(=O)C[C@H]2OC)C1 | true | CCC1CCCC(CC)(C2CC(C)(C)CC2CC)C1 | O=S1(=O)CCC(C2CCCCC2)C1 | 289.441 | 76.6772 | 1.5913 | 4 | 1 |
Cc1nc(N[C@@H]2CCN[C@@H]3CC[C@H]32)nc(C)c1C(=O)O | 2,177,710,059 | IBVFSUJBZNSVDB-GMTAPVOTSA-N | 276.34 | 1.344 | 0 | 10 | CDAE | null | Cc1nc(N[C@@H]2CCN[C@@H]3CC[C@H]32)nc(C)c1C(=O)O | true | CC(C)C1C(C)CC(CC2CCCC3CCC32)CC1C | c1cnc(NC2CCNC3CCC32)nc1 | 276.34 | 75.0077 | 1.34404 | 5 | 3 |
OC[C@H]1C=CCCN1C[C@H]1CCCC2(CCNCC2)O1 | 2,200,678,675 | SJSMCFCORYZEFO-HUUCEWRRSA-N | 280.412 | 1.301 | 0 | 10 | CDAE | null | OC[C@H]1C=CCCN1C[C@H]1CCCC2(CCNCC2)O1 | true | CCC1CCCCC1CC1CCCC2(CCCCC2)C1 | C1=CCN(CC2CCCC3(CCNCC3)O2)CC1 | 280.412 | 79.7625 | 1.3005 | 4 | 2 |
Cc1cnc([C@@H](C)NC(=O)[C@H](N)Cc2ccc[nH]2)s1 | 710,158,720 | COMUOEGIEVCVDH-MWLCHTKSSA-N | 278.381 | 1.527 | 0 | 10 | CDAE | null | Cc1cnc([C@@H](C)NC(=O)[C@H](N)Cc2ccc[nH]2)s1 | true | CC1CCC(C(C)CC(C)C(C)CC2CCCC2)C1 | O=C(CCc1ccc[nH]1)NCc1nccs1 | 278.381 | 75.8808 | 1.52682 | 4 | 3 |
CC1(C)CCCN[C@@H]1[C@@H](O)c1nccn2cncc12 | 2,268,969,652 | VZBVWWIPYMDPFR-QWHCGFSZSA-N | 260.341 | 1.541 | 0 | 10 | CDAE | null | CC1(C)CCCN[C@@H]1[C@@H](O)c1nccn2cncc12 | true | CC(C1CCCC2CCCC21)C1CCCCC1(C)C | c1cn2cncc2c(CC2CCCCN2)n1 | 260.341 | 72.7525 | 1.5409 | 5 | 2 |
CC[C@@H]1CCO[C@@H]1C(=O)N(C)CCNC(=O)C1(C)CCC1 | 1,387,956,248 | SACKLXNNCNXBAZ-OLZOCXBDSA-N | 296.411 | 1.566 | 0 | 10 | CDAE | null | CC[C@@H]1CCO[C@@H]1C(=O)N(C)CCNC(=O)C1(C)CCC1 | true | CCC1CCCC1C(C)C(C)CCCC(C)C1(C)CCC1 | O=C(NCCNC(=O)C1CCCO1)C1CCC1 | 296.411 | 80.7427 | 1.5663 | 3 | 1 |
CC(C)N[C@](C)(CN1CC[C@H](CC(F)F)C1)C(N)=O | 1,916,633,669 | REDNICRAZUWGPO-ZWNOBZJWSA-N | 277.359 | 1.206 | 0 | 10 | CDAE | null | CC(C)N[C@](C)(CN1CC[C@H](CC(F)F)C1)C(N)=O | true | CC(C)CC1CCC(CC(C)(CC(C)C)C(C)C)C1 | C1CCNC1 | 277.359 | 71.0391 | 1.2055 | 3 | 2 |
CCCc1nnsc1[C@H](NN)c1cc(OC)ncc1F | 312,717,593 | HAFAQVPBPXTVLI-LLVKDONJSA-N | 297.359 | 1.586 | 0 | 10 | CDAE | null | CCCc1nnsc1[C@H](NN)c1cc(OC)ncc1F | true | CCCC1CCCC1C(CC)C1CC(CC)CCC1C | c1cc(Cc2cnns2)ccn1 | 297.359 | 73.8171 | 1.586 | 7 | 2 |
CC(F)(F)c1ccnc(C(=O)[C@@](C)(O)C2CSC2)n1 | 2,117,786,354 | PTTOKBLGPYYEPD-NSHDSACASA-N | 288.319 | 1.885 | 0 | 10 | CDAE | null | CC(F)(F)c1ccnc(C(=O)[C@@](C)(O)C2CSC2)n1 | true | CC(C1CCCC(C(C)(C)C)C1)C(C)(C)C1CCC1 | O=C(CC1CSC1)c1ncccn1 | 288.319 | 67.3693 | 1.885 | 5 | 1 |
C[C@@]1(C2CC2)COCCN1C(=O)c1cccc2cnnn12 | 2,063,951,352 | JCFCMFDVBKAJMU-HNNXBMFYSA-N | 286.335 | 1.37 | 0 | 10 | CDAE | null | C[C@@]1(C2CC2)COCCN1C(=O)c1cccc2cnnn12 | true | CC(C1CCCC2CCCC21)C1CCCCC1(C)C1CC1 | O=C(c1cccc2cnnn12)N1CCOCC1C1CC1 | 286.335 | 75.9715 | 1.3704 | 5 | 0 |
CC[C@](C)(OC)[C@H](CN)N(C)[C@@H]1C[C@@H]2C[C@@H](OC)C[C@H]21 | 2,190,529,860 | FVZABMCZPCNSGK-OLZWRCARSA-N | 284.444 | 1.874 | 0 | 10 | CDAE | null | CC[C@](C)(OC)[C@H](CN)N(C)[C@@H]1C[C@@H]2C[C@@H](OC)C[C@H]21 | true | CCC1CC2CC(C(C)C(CC)C(C)(CC)CC)C2C1 | C1CC2CCC2C1 | 284.444 | 81.7264 | 1.8741 | 4 | 1 |
C[C@@H]1C[C@H](N(C)S(=O)(=O)[C@@H]2CCCC[C@H]2O)CS1 | 2,069,132,465 | ORCHJBOCUAMURY-WRWGMCAJSA-N | 293.454 | 1.446 | 0 | 10 | CDAE | null | C[C@@H]1C[C@H](N(C)S(=O)(=O)[C@@H]2CCCC[C@H]2O)CS1 | true | CC1CCC(C(C)C(C)(C)C2CCCCC2C)C1 | O=S(=O)(NC1CCSC1)C1CCCCC1 | 293.454 | 75.2706 | 1.4455 | 4 | 1 |
CN(c1ncnc(O)c1N)[C@@H](CC(C)(C)C)C(=O)O | 395,554,040 | CFRMKWQJGBRCMC-ZETCQYMHSA-N | 268.317 | 1.09 | 0 | 10 | CDAE | null | CN(c1ncnc(O)c1N)[C@@H](CC(C)(C)C)C(=O)O | true | CC(C)C(CC(C)(C)C)C(C)C1CCCC(C)C1C | c1cncnc1 | 268.317 | 72.008 | 1.09 | 6 | 3 |
COc1cccc(Cl)c1CNC(=O)[C@@H]1OCC[C@@H]1N | 638,279,779 | RSYKRQHFBYELIY-CMPLNLGQSA-N | 284.743 | 1.081 | 0 | 10 | CDAE | null | COc1cccc(Cl)c1CNC(=O)[C@@H]1OCC[C@@H]1N | true | CCC1CCCC(C)C1CCC(C)C1CCCC1C | O=C(NCc1ccccc1)C1CCCO1 | 284.743 | 72.1831 | 1.081 | 4 | 2 |
CCOC(=O)CC[C@@H](C)NC(=O)N[C@H](C)c1ccn(C)n1 | 458,604,299 | YARFZERHSCXKPI-GHMZBOCLSA-N | 296.371 | 1.512 | 0 | 10 | CDAE | null | CCOC(=O)CC[C@@H](C)NC(=O)N[C@H](C)c1ccn(C)n1 | true | CCCC(C)CCC(C)CC(C)CC(C)C1CCC(C)C1 | c1cn[nH]c1 | 296.371 | 78.6194 | 1.5121 | 5 | 2 |
C[C@H](c1ccc(F)c(F)c1)N(C)C(=O)[C@H](O)C(C)(C)O | 827,613,034 | DJUHSGPCHJZTBS-PELKAZGASA-N | 287.306 | 1.616 | 0 | 10 | CDAE | null | C[C@H](c1ccc(F)c(F)c1)N(C)C(=O)[C@H](O)C(C)(C)O | true | CC1CCC(C(C)C(C)C(C)C(C)C(C)(C)C)CC1C | c1ccccc1 | 287.306 | 69.8476 | 1.616 | 3 | 2 |
C[C@](CN)(CC(=O)OCCOC(F)(F)F)C(F)(F)F | 2,265,062,958 | CONPPIDYUYOGPO-SSDOTTSWSA-N | 297.195 | 1.983 | 0 | 10 | CDAE | null | C[C@](CN)(CC(=O)OCCOC(F)(F)F)C(F)(F)F | true | CCC(C)(CC(C)CCCCC(C)(C)C)C(C)(C)C | 297.195 | 50.7994 | 1.9834 | 4 | 1 | |
O[C@@H]1C[C@@H]2COC[C@@H]2[C@H]1CN1CC[C@H](CCF)C1 | 2,047,237,759 | DCWSDDQUSHPBCK-MQLXINIDSA-N | 257.349 | 1.311 | 0 | 10 | CDAE | null | O[C@@H]1C[C@@H]2COC[C@@H]2[C@H]1CN1CC[C@H](CCF)C1 | true | CCCC1CCC(CC2C(C)CC3CCCC32)C1 | C1CCN(CC2CCC3COCC32)C1 | 257.349 | 67.0518 | 1.3113 | 3 | 1 |
CCn1ccnc(S[C@@H](C)[C@@H](C)C(=O)O)c1=O | 1,941,523,649 | BHDLLGLEMKONLR-SFYZADRCSA-N | 256.327 | 1.465 | 0 | 10 | CDAE | null | CCn1ccnc(S[C@@H](C)[C@@H](C)C(=O)O)c1=O | true | CCC1CCCC(CC(C)C(C)C(C)C)C1C | O=c1cncc[nH]1 | 256.327 | 66.2898 | 1.4645 | 5 | 1 |
CCn1cc([C@H](N)[C@H](O)c2cnc(C)nc2)nc1C | 1,913,109,883 | TUGXQNKCTNWFCK-QWHCGFSZSA-N | 261.329 | 1.043 | 0 | 10 | CDAE | null | CCn1cc([C@H](N)[C@H](O)c2cnc(C)nc2)nc1C | true | CCC1CC(C(C)C(C)C2CCC(C)CC2)CC1C | c1ncc(CCc2c[nH]cn2)cn1 | 261.329 | 71.2952 | 1.04324 | 6 | 2 |
CCN(Cc1cnn(CC)c1)[C@@]1(CN)CC[C@@H]1OC | 724,179,138 | GOVFWDBPVKJCDH-UONOGXRCSA-N | 266.389 | 1.231 | 0 | 10 | CDAE | null | CCN(Cc1cnn(CC)c1)[C@@]1(CN)CC[C@@H]1OC | true | CCC1CCC(CC(CC)C2(CC)CCC2CC)C1 | c1n[nH]cc1CNC1CCC1 | 266.389 | 75.8014 | 1.2312 | 5 | 1 |
CCC[C@@H]1CN=C(NCC2(S(C)(=O)=O)CC2)SC1 | 2,057,116,616 | DSLDDACAUOVQPM-SNVBAGLBSA-N | 290.454 | 1.672 | 0 | 10 | CDAE | null | CCC[C@@H]1CN=C(NCC2(S(C)(=O)=O)CC2)SC1 | true | CCCC1CCC(CCC2(C(C)(C)C)CC2)CC1 | C1CN=C(NCC2CC2)SC1 | 290.454 | 77.9695 | 1.6723 | 5 | 1 |
CCCN(C(=O)[C@H](F)C1CCC1)[C@H]1COC[C@@H]1C(=O)O | 2,236,386,545 | JLPXSTFLFUTIKF-SDDRHHMPSA-N | 287.331 | 1.463 | 0 | 10 | CDAE | null | CCCN(C(=O)[C@H](F)C1CCC1)[C@H]1COC[C@@H]1C(=O)O | true | CCCC(C(C)C(C)C1CCC1)C1CCCC1C(C)C | O=C(CC1CCC1)NC1CCOC1 | 287.331 | 69.9738 | 1.4628 | 3 | 1 |
COc1ccc(C)cc1C(=O)NC1CC(CCO)C1 | 1,965,301,043 | KRCHMOKDPRIETL-UHFFFAOYSA-N | 263.337 | 1.894 | 0 | 10 | CDAE | null | COc1ccc(C)cc1C(=O)NC1CC(CCO)C1 | true | CCCC1CC(CC(C)C2CC(C)CCC2CC)C1 | O=C(NC1CCC1)c1ccccc1 | 263.337 | 73.412 | 1.89442 | 3 | 2 |
CO[C@@H]1C[C@]2(C(=O)NC3C[C@@H]4CSC[C@H](C3)C4O)C[C@H]12 | 2,285,792,449 | GCBPEHLITYHQFH-SRDQTLAESA-N | 297.42 | 1.03 | 0 | 10 | CDAE | null | CO[C@@H]1C[C@]2(C(=O)NC3C[C@H]4CSC[C@@H](C3)C4O)C[C@H]12 | false | CCC1CC2(C(C)CC3CC4CCCC(C3)C4C)CC12 | O=C(NC1CC2CSCC(C2)C1)C12CCC1C2 | 297.42 | 77.4305 | 1.0301 | 4 | 2 |
COCCSC[C@](NC1CC1)(C(=O)O)[C@H]1C[C@@H]1C | 2,328,008,287 | BERCCOJKJIGUGA-XHVZSJERSA-N | 273.398 | 1.597 | 0 | 10 | CDAE | null | COCCSC[C@](NC1CC1)(C(=O)O)[C@H]1C[C@@H]1C | true | CCCCCCC(CC1CC1)(C(C)C)C1CC1C | C1CC1CNC1CC1 | 273.398 | 72.9965 | 1.5974 | 4 | 2 |
C[C@]12C[C@H]1CN(CCOc1ccc(S(C)(=O)=O)cc1)C2 | 2,152,463,345 | FQAZSWFDSXLTTN-SWLSCSKDSA-N | 295.404 | 1.811 | 0 | 10 | CDAE | null | C[C@]12C[C@H]1CN(CCOc1ccc(S(C)(=O)=O)cc1)C2 | true | CC(C)(C)C1CCC(CCCC2CC3CC3(C)C2)CC1 | c1ccc(OCCN2CC3CC3C2)cc1 | 295.404 | 77.7008 | 1.8107 | 4 | 0 |
C[C@H]1COCCN1C(=O)c1cccc2c1ncn2C | 2,064,133,984 | BUBWULCEQDRZFA-JTQLQIEISA-N | 259.309 | 1.434 | 0 | 10 | CDAE | null | C[C@H]1COCCN1C(=O)c1cccc2c1ncn2C | true | CC1CCCCC1C(C)C1CCCC2C(C)CCC21 | O=C(c1cccc2[nH]cnc12)N1CCOCC1 | 259.309 | 72.0315 | 1.4342 | 4 | 0 |
CO[C@@H](C)c1nsc(N2CC[C@@H](O)[C@H]2C(C)C)n1 | 2,310,406,756 | AXRXDCPTOXRRJG-IVZWLZJFSA-N | 271.386 | 1.841 | 0 | 10 | CDAE | null | CO[C@@H](C)c1nsc(N2CC[C@@H](O)[C@H]2C(C)C)n1 | true | CCC(C)C1CCC(C2CCC(C)C2C(C)C)C1 | c1nsc(N2CCCC2)n1 | 271.386 | 71.9288 | 1.8411 | 6 | 1 |
C[C@H](C(=O)NC[C@@H]1CC[C@@H](CO)CO1)C1CCCC1 | 2,264,643,152 | LMZUQHYIOJLMPV-OBJOEFQTSA-N | 269.385 | 1.716 | 0 | 10 | CDAE | null | C[C@H](C(=O)NC[C@@H]1CC[C@@H](CO)CO1)C1CCCC1 | true | CCC1CCC(CCC(C)C(C)C2CCCC2)CC1 | O=C(CC1CCCC1)NCC1CCCCO1 | 269.385 | 73.6815 | 1.7164 | 3 | 2 |
CO[C@@]1(CN2CC3(CCC3)CC[C@H]2CO)CCOC1 | 2,095,707,373 | HREVNXNQICMZPL-DZGCQCFKSA-N | 269.385 | 1.419 | 0 | 10 | CDAE | null | CO[C@@]1(CN2CC3(CCC3)CC[C@H]2CO)CCOC1 | true | CCC1CCC2(CCC2)CC1CC1(CC)CCCC1 | C1CN(CC2CCOC2)CC2(C1)CCC2 | 269.385 | 73.1408 | 1.4189 | 4 | 1 |
CCn1ncc([C@]2(OCCCN)C[C@@H]3C[C@@H]3C2)n1 | 2,316,593,098 | AGPPPRMIJNTKCC-PTEHBNRSSA-N | 250.346 | 1.289 | 0 | 10 | CDAE | null | CCn1ncc([C@@]2(OCCCN)C[C@H]3C[C@H]3C2)n1 | false | CCCCCC1(C2CCC(CC)C2)CC2CC2C1 | c1n[nH]nc1C1CC2CC2C1 | 250.346 | 67.8284 | 1.2886 | 5 | 1 |
CC(C)[C@H](C)C(=O)NC[C@H]1CCN1C(=O)CN(C)C(C)C | 1,535,061,995 | VLDQILQAHKDNIK-UONOGXRCSA-N | 297.443 | 1.336 | 0 | 10 | CDAE | null | CC(C)[C@H](C)C(=O)NC[C@H]1CCN1C(=O)CN(C)C(C)C | true | CC(C)C(C)CC(C)C1CCC1CCC(C)C(C)C(C)C | C1CNC1 | 297.443 | 84.8957 | 1.3358 | 3 | 1 |
Cc1cc(CNCc2ccnc(N(C)C)n2)ccn1 | 527,681,501 | BTTUQYZTYQAPGN-UHFFFAOYSA-N | 257.341 | 1.536 | 0 | 10 | CDAE | null | Cc1cc(CNCc2ccnc(N(C)C)n2)ccn1 | true | CC1CCCC(CCCC2CCCC(C(C)C)C2)C1 | c1cc(CNCc2ccncn2)ccn1 | 257.341 | 75.8767 | 1.53582 | 5 | 1 |
CC1(C)NCCO[C@@H]1COc1ccc(C(=O)O)cc1N | 2,198,980,873 | GXWRUUTVWYNDFH-GFCCVEGCSA-N | 280.324 | 1.113 | 0 | 10 | CDAE | null | CC1(C)NCCO[C@@H]1COc1ccc(C(=O)O)cc1N | true | CC(C)C1CCC(CCC2CCCCC2(C)C)C(C)C1 | c1ccc(OCC2CNCCO2)cc1 | 280.324 | 75.1304 | 1.1128 | 5 | 3 |
NNc1cccnc1C(=O)NCC[C@@H]1CCC(F)(F)C1 | 2,185,323,575 | ZOYCHMSPBAJDFX-VIFPVBQESA-N | 284.31 | 1.923 | 0 | 10 | CDAE | null | NNc1cccnc1C(=O)NCC[C@@H]1CCC(F)(F)C1 | true | CCC1CCCCC1C(C)CCCC1CCC(C)(C)C1 | O=C(NCCC1CCCC1)c1ccccn1 | 284.31 | 71.2853 | 1.9225 | 4 | 3 |
CCCn1cc(CNC(=O)[C@H]2CC[C@H](C(=O)O)C2)cn1 | 1,615,682,672 | LGXADSAYTCTHIY-RYUDHWBXSA-N | 279.34 | 1.41 | 0 | 10 | CDAE | null | CCCn1cc(CNC(=O)[C@H]2CC[C@H](C(=O)O)C2)cn1 | true | CCCC1CCC(CCC(C)C2CCC(C(C)C)C2)C1 | O=C(NCc1cn[nH]c1)C1CCCC1 | 279.34 | 72.8315 | 1.4102 | 4 | 2 |
Cc1csc([C@H](N)[C@@]2(O)COC3(CCCC3)C2)n1 | 2,058,587,022 | MUARTABLMHOCPF-GWCFXTLKSA-N | 268.382 | 1.916 | 0 | 10 | CDAE | null | Cc1csc([C@H](N)[C@@]2(O)COC3(CCCC3)C2)n1 | true | CC1CCC(C(C)C2(C)CCC3(CCCC3)C2)C1 | c1csc(CC2COC3(CCCC3)C2)n1 | 268.382 | 70.4972 | 1.91552 | 5 | 2 |
C1C[C@@H](CN[C@@H]2COC3(CCNCC3)C2)[C@H]2C[C@H]2C1 | 2,330,365,518 | SGCIQUQEMLVFBD-QPSCCSFWSA-N | 264.413 | 1.923 | 0 | 10 | CDAE | null | C1C[C@@H]2C[C@@H]2[C@H](CN[C@@H]2COC3(CCNCC3)C2)C1 | false | C1CCC2(CC1)CCC(CCC1CCCC3CC13)C2 | C1CC(CNC2COC3(CCNCC3)C2)C2CC2C1 | 264.413 | 76.1324 | 1.9233 | 3 | 2 |
CCO[C@H](CN)CC(=O)N(C)C[C@@H](C)C1CCC1 | 700,868,587 | PWZRFJLKVMPJLO-YPMHNXCESA-N | 256.39 | 1.635 | 0 | 10 | CDAE | null | CCO[C@H](CN)CC(=O)N(C)C[C@@H](C)C1CCC1 | true | CCCC(CC)CC(C)C(C)CC(C)C1CCC1 | C1CCC1 | 256.39 | 73.2274 | 1.6349 | 3 | 1 |
N[C@H](C1CS(=O)(=O)C1)[C@H]1CCOC2(CCCCC2)C1 | 2,089,879,346 | SPWPJHBUZJNBOG-AAEUAGOBSA-N | 287.425 | 1.488 | 0 | 10 | CDAE | null | N[C@H](C1CS(=O)(=O)C1)[C@H]1CCOC2(CCCCC2)C1 | true | CC(C1CC(C)(C)C1)C1CCCC2(CCCCC2)C1 | O=S1(=O)CC(CC2CCOC3(CCCCC3)C2)C1 | 287.425 | 74.6112 | 1.4878 | 4 | 1 |
Cc1nsc([C@H](OCCN)[C@H]2C[C@H]3C[C@@H]2C3)n1 | 2,302,953,995 | ZSBCXEYSJIZNCL-ZRUFSTJUSA-N | 253.371 | 1.909 | 0 | 10 | CDAE | null | Cc1nsc([C@H](OCCN)[C@H]2C[C@H]3C[C@@H]2C3)n1 | true | CCCCC(C1CCC(C)C1)C1CC2CC1C2 | c1nsc(CC2CC3CC2C3)n1 | 253.371 | 66.7144 | 1.90902 | 5 | 1 |
OC[C@@]12CCC[C@]1(CN[C@H]1CC[C@@]13CCCO3)C2 | 2,312,138,770 | WNAQRGYOWGOFRV-XGUBFFRZSA-N | 251.37 | 1.84 | 0 | 10 | CDAE | null | OC[C@@]12CCC[C@]1(CN[C@H]1CC[C@@]13CCCO3)C2 | true | CCC12CCCC1(CCC1CCC13CCCC3)C2 | C1CC2CC2(CNC2CCC23CCCO3)C1 | 251.37 | 69.3615 | 1.8403 | 3 | 2 |
CCNC(=S)NCCNC(=O)c1ccc(C)c(C)c1 | 586,397,171 | LVACXNORJSLNEJ-UHFFFAOYSA-N | 279.409 | 1.517 | 0 | 10 | CDAE | null | CCNC(=S)NCCNC(=O)c1ccc(C)c(C)c1 | true | CCCC(C)CCCCC(C)C1CCC(C)C(C)C1 | c1ccccc1 | 279.409 | 82.5266 | 1.51724 | 2 | 3 |
COCCN(C[C@@H](C)O)C(=O)NC1CCC(C)CC1 | 2,272,458,283 | VMRCJHLNPNYWPV-OTTFEQOBSA-N | 272.389 | 1.604 | 0 | 10 | CDAE | null | COCCN(C[C@@H](C)O)C(=O)NC1CCC(C)CC1 | true | CCCCC(CC(C)C)C(C)CC1CCC(C)CC1 | C1CCCCC1 | 272.389 | 75.0815 | 1.6039 | 3 | 2 |
CC(=O)Nc1nc(CN2CCC[C@H]2c2ncon2)cs1 | 377,497,561 | UIWHVRYBWXGJFM-JTQLQIEISA-N | 293.352 | 1.822 | 0 | 10 | CDAE | null | CC(=O)Nc1nc(CN2CCC[C@H]2c2ncon2)cs1 | true | CC(C)CC1CCC(CC2CCCC2C2CCCC2)C1 | c1nc(C2CCCN2Cc2cscn2)no1 | 293.352 | 73.1007 | 1.8216 | 7 | 1 |
CC(=O)N(CC(=O)N1[C@H]2COC[C@H]1C2)c1ccccc1 | 640,284,282 | NBQXAEHMPFIENU-ZIAGYGMSSA-N | 274.32 | 1.039 | 0 | 10 | CDAE | null | CC(=O)N(CC(=O)N1[C@H]2COC[C@H]1C2)c1ccccc1 | true | CC(C)C(CC(C)C1C2CCCC1C2)C1CCCCC1 | O=C(CNc1ccccc1)N1C2COCC1C2 | 274.32 | 74.327 | 1.0392 | 3 | 0 |
C[C@@H]1NCC[C@]1(C(=O)O)N(C)[C@@H]1CCC(F)(F)C1 | 2,326,266,016 | ZEEDAMPPNYWKTM-SBMIAAHKSA-N | 262.3 | 1.311 | 0 | 10 | CDAE | null | C[C@@H]1NCC[C@]1(C(=O)O)N(C)[C@@H]1CCC(F)(F)C1 | true | CC(C)C1(C(C)C2CCC(C)(C)C2)CCCC1C | C1CCC(NC2CCNC2)C1 | 262.3 | 62.7975 | 1.3112 | 3 | 2 |
C[C@@H]1C[C@H](CC(=O)N2CC[C@@H](O)C[C@@H]2C(F)(F)F)CO1 | 2,294,694,678 | NCWACRIXDLJGQR-GWOFURMSSA-N | 295.301 | 1.716 | 0 | 10 | CDAE | null | C[C@@H]1C[C@H](CC(=O)N2CC[C@@H](O)C[C@@H]2C(F)(F)F)CO1 | true | CC1CCC(CC(C)C2CCC(C)CC2C(C)(C)C)C1 | O=C(CC1CCOC1)N1CCCCC1 | 295.301 | 64.9348 | 1.7157 | 3 | 1 |
COC[C@@H]1CN(S(=O)(=O)Cc2ccccc2N)C[C@@H]1C | 2,175,257,194 | OPDZKGRPGGEADH-AAEUAGOBSA-N | 298.408 | 1.313 | 0 | 10 | CDAE | null | COC[C@@H]1CN(S(=O)(=O)Cc2ccccc2N)C[C@@H]1C | true | CCCC1CC(C(C)(C)CC2CCCCC2C)CC1C | O=S(=O)(Cc1ccccc1)N1CCCC1 | 298.408 | 79.5812 | 1.3129 | 4 | 1 |
Cc1ncsc1CN[C@]1(C(=O)O)CCN[C@H](C)C1 | 2,321,886,918 | QEDZTIVAOGZMDJ-PRHODGIISA-N | 269.37 | 1.136 | 0 | 10 | CDAE | null | Cc1ncsc1CN[C@]1(C(=O)O)CCN[C@H](C)C1 | true | CC1CCCC(CCC2CCCC2C)(C(C)C)C1 | c1ncc(CNC2CCNCC2)s1 | 269.37 | 70.7562 | 1.13642 | 5 | 3 |
COCCN(c1ccc(C(=O)O)nc1)C1CCOCC1 | 716,386,759 | LQIOLVGCJNMFCD-UHFFFAOYSA-N | 280.324 | 1.412 | 0 | 10 | CDAE | null | COCCN(c1ccc(C(=O)O)nc1)C1CCOCC1 | true | CCCCC(C1CCCCC1)C1CCC(C(C)C)CC1 | c1cncc(NC2CCOCC2)c1 | 280.324 | 74.2593 | 1.4116 | 5 | 1 |
CC[C@H]1CCN[C@@H](C(=O)OC2C[C@@H](OC)[C@H](OC)C2)C1 | 2,354,899,036 | ZNGKGIICJCXZQP-IGHBBLSQSA-N | 285.384 | 1.5 | 0 | 10 | CDAE | null | CC[C@H]1CCN[C@@H](C(=O)OC2C[C@@H](OC)[C@H](OC)C2)C1 | true | CCC1CCCC(C(C)CC2CC(CC)C(CC)C2)C1 | O=C(OC1CCCC1)C1CCCCN1 | 285.384 | 75.5137 | 1.5002 | 5 | 1 |
CN(C)C(=O)c1ccc(Cl)c(NC[C@H]2CCC(=O)N2)c1 | 396,774,754 | ANBUJGJDSIGHDW-SNVBAGLBSA-N | 295.77 | 1.732 | 0 | 10 | CDAE | null | CN(C)C(=O)c1ccc(Cl)c(NC[C@H]2CCC(=O)N2)c1 | true | CC1CCC(CCC2CC(C(C)C(C)C)CCC2C)C1 | O=C1CCC(CNc2ccccc2)N1 | 295.77 | 79.1239 | 1.7323 | 3 | 2 |
O[C@H](c1ccnc2nccn12)[C@H]1C[C@@H]2CCC[C@@H]2N1 | 2,330,213,978 | ZKTVVIZFSDCWIW-KQXIARHKSA-N | 258.325 | 1.293 | 0 | 10 | CDAE | null | O[C@H](c1ccnc2nccn12)[C@H]1C[C@@H]2CCC[C@@H]2N1 | true | CC(C1CC2CCCC2C1)C1CCCC2CCCC21 | c1cc(CC2CC3CCCC3N2)n2ccnc2n1 | 258.325 | 70.6165 | 1.2933 | 5 | 2 |
CCN(CC)c1cc(NC[C@@H]2C[C@H](O)CCO2)ncn1 | 2,158,123,509 | LUYWPLQWDVGEFW-NEPJUHHUSA-N | 280.372 | 1.275 | 0 | 10 | CDAE | null | CCN(CC)c1cc(NC[C@@H]2C[C@H](O)CCO2)ncn1 | true | CCC(CC)C1CCCC(CCC2CCCC(C)C2)C1 | c1cc(NCC2CCCCO2)ncn1 | 280.372 | 79.0635 | 1.2746 | 6 | 2 |
COc1cccc([C@@H](C[C@]2(C)CCCOC2)NN)n1 | 1,878,170,955 | PISCKFZKUVPKQA-OCCSQVGLSA-N | 265.357 | 1.801 | 0 | 10 | CDAE | null | COc1cccc([C@@H](C[C@]2(C)CCCOC2)NN)n1 | true | CCC1CCCC(C(CC)CC2(C)CCCCC2)C1 | c1ccc(CCC2CCCOC2)nc1 | 265.357 | 73.6301 | 1.8014 | 5 | 2 |
COC[C@H]1CC[C@]1(OCC(=O)O)c1ccncc1 | 2,262,206,803 | PVEKSUUOLDMTNJ-YPMHNXCESA-N | 251.282 | 1.435 | 0 | 10 | CDAE | null | COC[C@H]1CC[C@]1(OCC(=O)O)c1ccncc1 | true | CCCC1CCC1(CCC(C)C)C1CCCCC1 | c1cc(C2CCC2)ccn1 | 251.282 | 64.1028 | 1.4345 | 4 | 1 |
COc1ccc(C)c(C(=O)N[C@H](C)CCCN)c1 | 1,971,725,257 | CMGBOGMUJQGPDB-LLVKDONJSA-N | 250.342 | 1.861 | 0 | 10 | CDAE | null | COc1ccc(C)c(C(=O)N[C@H](C)CCCN)c1 | true | CCCCC(C)CC(C)C1CC(CC)CCC1C | c1ccccc1 | 250.342 | 72.9476 | 1.86082 | 3 | 2 |
CCS[C@H]1CCC[C@H]1NCCC(=O)NCCOC | 1,963,312,716 | JHZWSVFPUVMIAW-NEPJUHHUSA-N | 274.43 | 1.403 | 0 | 10 | CDAE | null | CCS[C@H]1CCC[C@H]1NCCC(=O)NCCOC | true | CCCCCC(C)CCCC1CCCC1CCC | C1CCCC1 | 274.43 | 77.0644 | 1.4029 | 4 | 2 |
COC1([C@H](CN)N2CCOC[C@H](C3CC3)C2)CCCC1 | 2,152,874,112 | IQNRPHHFENYVDJ-CABCVRRESA-N | 282.428 | 1.631 | 0 | 10 | CDAE | null | COC1([C@H](CN)N2CCOC[C@H](C3CC3)C2)CCCC1 | true | CCC(C1CCCCC(C2CC2)C1)C1(CC)CCCC1 | C1CCC(CN2CCOCC(C3CC3)C2)C1 | 282.428 | 79.6564 | 1.6313 | 4 | 1 |
CO[C@@H]1[C@H]2C[C@@H]3CN(CCSCCN)[C@@H]1[C@H]3C2 | 394,287,547 | LRPPNXRHONQYRX-OBPIAQAESA-N | 256.415 | 1.034 | 0 | 10 | CDAE | null | CO[C@@H]1[C@H]2C[C@@H]3CN(CCSCCN)[C@@H]1[C@H]3C2 | true | CCCCCCC1CC2CC3CC2C1C3CC | C1NC2CC3CC1C2C3 | 256.415 | 72.2414 | 1.0335 | 4 | 1 |
CC[C@H]1CNC[C@@H]1Oc1cncc(Br)n1 | 1,908,981,932 | MSMYWBZKCKUUNZ-YUMQZZPRSA-N | 272.146 | 1.616 | 0 | 10 | CDAE | null | CC[C@H]1CNC[C@@H]1Oc1cncc(Br)n1 | true | CCC1CCCC1CC1CCCC(C)C1 | c1cnc(OC2CCNC2)cn1 | 272.146 | 60.7987 | 1.6159 | 4 | 1 |
CCN(C[C@](NC)(C(=O)O)C1CCC1)C1CCC1 | 2,086,631,479 | PXROJELBENJOJG-CQSZACIVSA-N | 254.374 | 1.704 | 0 | 10 | CDAE | null | CCN(C[C@](NC)(C(=O)O)C1CCC1)C1CCC1 | true | CCC(CC(CC)(C(C)C)C1CCC1)C1CCC1 | C1CC(CCNC2CCC2)C1 | 254.374 | 71.6535 | 1.7037 | 3 | 2 |
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