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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C[C@H]1CC[C@@H](C)CN1CC1CN(C2CCNCC2)C1 | 2,271,244,614 | DPPLMGTYHALYPG-KGLIPLIRSA-N | 265.445 | 1.791 | 0 | 10 | CDAE | null | C[C@@H]1CC[C@H](C)N(CC2CN(C3CCNCC3)C2)C1 | false | CC1CCC(C)C(CC2CC(C3CCCCC3)C2)C1 | C1CCN(CC2CN(C3CCNCC3)C2)CC1 | 265.445 | 80.3877 | 1.7906 | 3 | 1 |
C[C@H](O)c1csc(-n2cnc(C(F)(F)F)n2)n1 | 2,009,589,770 | OFTACUNXIMHWRY-BYPYZUCNSA-N | 264.232 | 1.796 | 0 | 10 | CDAE | null | C[C@H](O)c1csc(-n2cnc(C(F)(F)F)n2)n1 | true | CC(C)C1CCC(C2CCC(C(C)(C)C)C2)C1 | c1csc(-n2cncn2)n1 | 264.232 | 52.6668 | 1.7959 | 6 | 1 |
CCCn1nccc1[C@H](NCC)[C@@H](O)[C@H](C)COC | 2,091,541,601 | XKHMEFFHMCSWJK-XBFCOCLRSA-N | 269.389 | 1.587 | 0 | 10 | CDAE | null | CCCn1nccc1[C@H](NCC)[C@@H](O)[C@H](C)COC | true | CCCC(C)C(C)C(CCC)C1CCCC1CCC | c1cn[nH]c1 | 269.389 | 75.9825 | 1.5871 | 5 | 2 |
C[C@@H]1C[C@H](CCN)CCN1C[C@H](O)c1ccco1 | 2,050,537,150 | CAHAFVFRKXAMOW-UPJWGTAASA-N | 252.358 | 1.762 | 0 | 10 | CDAE | null | C[C@@H]1C[C@H](CCN)CCN1C[C@H](O)c1ccco1 | true | CCCC1CCC(CC(C)C2CCCC2)C(C)C1 | c1coc(CCN2CCCCC2)c1 | 252.358 | 71.0982 | 1.7623 | 4 | 2 |
CCC[C@H]1C(=O)N[C@@](C)(C2CC2)C(=O)N1C[C@@H]1C[C@H]1C | 2,357,012,720 | LSUHRCUNIMQHHW-IZBNFRDHSA-N | 278.396 | 1.938 | 0 | 10 | CDAE | null | CCC[C@H]1C(=O)N[C@@](C)(C2CC2)C(=O)N1C[C@@H]1C[C@H]1C | true | CCCC1C(C)CC(C)(C2CC2)C(C)C1CC1CC1C | O=C1CN(CC2CC2)C(=O)C(C2CC2)N1 | 278.396 | 76.9517 | 1.9382 | 2 | 1 |
C[C@@H]1C[C@@](CO)(CN2CCCN(C)C[C@H]2C)CCO1 | 2,105,213,779 | BEHCLUVUIRHRGK-RBSFLKMASA-N | 270.417 | 1.19 | 0 | 10 | CDAE | null | C[C@@H]1C[C@@](CO)(CN2CCCN(C)C[C@H]2C)CCO1 | true | CCC1(CC2CCCC(C)CC2C)CCCC(C)C1 | C1CNCCN(CC2CCOCC2)C1 | 270.417 | 77.3158 | 1.19 | 4 | 1 |
O=C(N[C@@H]1CCCCC(F)(F)C1)[C@@]1(O)CCCNC1 | 1,974,283,332 | ZEVCDWDVQSTGOY-ZYHUDNBSSA-N | 276.327 | 1.185 | 0 | 10 | CDAE | null | O=C(N[C@@H]1CCCCC(F)(F)C1)[C@@]1(O)CCCNC1 | true | CC(CC1CCCCC(C)(C)C1)C1(C)CCCCC1 | O=C(NC1CCCCCC1)C1CCCNC1 | 276.327 | 67.0162 | 1.1851 | 3 | 3 |
CC[C@@]1(F)CCN(C[C@@](CC)(NC)C(=O)OC)C1 | 2,086,516,410 | JERYKGRRYPKJBD-CHWSQXEVSA-N | 260.353 | 1.352 | 0 | 10 | CDAE | null | CC[C@@]1(F)CCN(C[C@@](CC)(NC)C(=O)OC)C1 | true | CCC(C)C(CC)(CC)CC1CCC(C)(CC)C1 | C1CCNC1 | 260.353 | 69.2847 | 1.3516 | 4 | 1 |
O[C@@H]1CCCC[C@H]1CNC1C[C@@H]2CCC[C@H](C1)N2 | 1,922,296,535 | JAFVSJNYWBLVPY-DFKRWLTFSA-N | 252.402 | 1.8 | 0 | 10 | CDAE | null | O[C@@H]1CCCC[C@H]1CNC1C[C@H]2CCC[C@@H](C1)N2 | false | CC1CCCCC1CCC1CC2CCCC(C2)C1 | C1CCC(CNC2CC3CCCC(C2)N3)CC1 | 252.402 | 73.5522 | 1.8002 | 3 | 3 |
Cc1cc(=O)c(C(=O)O)cn1-c1cc(F)cc(CN)c1 | 2,189,268,232 | OUGPQMOTMCPHQB-UHFFFAOYSA-N | 276.267 | 1.442 | 0 | 10 | CDAE | null | Cc1cc(=O)c(C(=O)O)cn1-c1cc(F)cc(CN)c1 | true | CCC1CC(C)CC(C2CC(C(C)C)C(C)CC2C)C1 | O=c1ccn(-c2ccccc2)cc1 | 276.267 | 71.5847 | 1.44192 | 4 | 2 |
CO[C@](C)(CNC(=O)CNCc1ccccc1)C1CC1 | 692,483,322 | PYFHWAACNOXHSE-MRXNPFEDSA-N | 276.38 | 1.708 | 0 | 10 | CDAE | null | CO[C@](C)(CNC(=O)CNCc1ccccc1)C1CC1 | true | CCC(C)(CCC(C)CCCC1CCCCC1)C1CC1 | O=C(CNCc1ccccc1)NCCC1CC1 | 276.38 | 79.2964 | 1.7075 | 3 | 2 |
COC(=O)N(C)CCNCCc1ccc2c(c1)CCO2 | 701,709,347 | OOKCDQWZIXVMEC-UHFFFAOYSA-N | 278.352 | 1.452 | 0 | 10 | CDAE | null | COC(=O)N(C)CCNCCc1ccc2c(c1)CCO2 | true | CCC(C)C(C)CCCCCC1CCC2CCCC2C1 | c1ccc2c(c1)CCO2 | 278.352 | 77.2497 | 1.4518 | 4 | 1 |
O=C(NC1(C(F)F)CCCC1)[C@]12CC[C@@H]1CNC2 | 2,059,376,314 | LVFNOHRKTLCNRP-SKDRFNHKSA-N | 258.312 | 1.68 | 0 | 10 | CDAE | null | O=C(NC1(C(F)F)CCCC1)[C@]12CC[C@@H]1CNC2 | true | CC(C)C1(CC(C)C23CCCC2CC3)CCCC1 | O=C(NC1CCCC1)C12CCC1CNC2 | 258.312 | 63.3724 | 1.6801 | 2 | 2 |
C[C@]1(O)CCC[C@]1(C)N1CC(O)(c2ccccn2)C1 | 2,121,303,950 | IDNXCCIVJQMFGM-KBPBESRZSA-N | 262.353 | 1.278 | 0 | 10 | CDAE | null | C[C@]1(O)CCC[C@]1(C)N1CC(O)(c2ccccn2)C1 | true | CC1(C2CCCCC2)CC(C2(C)CCCC2(C)C)C1 | c1ccc(C2CN(C3CCCC3)C2)nc1 | 262.353 | 72.5866 | 1.2784 | 4 | 2 |
CC(C)[C@@H](CNC(=O)C[C@@H](N)C(C)C)N1CCCC1 | 136,430,067 | QHRKHUJICGRKEP-ZIAGYGMSSA-N | 269.433 | 1.596 | 0 | 10 | CDAE | null | CC(C)[C@H](N)CC(=O)NC[C@H](C(C)C)N1CCCC1 | false | CC(CCC(C(C)C)C1CCCC1)CC(C)C(C)C | C1CCNC1 | 269.433 | 79.8731 | 1.5964 | 3 | 2 |
CC1(C)OCCO[C@H]1CN1[C@H]2CC[C@H](C2)[C@H]1CC(=O)O | 2,356,271,603 | KLNJRXJZAGWNGW-XQHKEYJVSA-N | 283.368 | 1.508 | 0 | 10 | CDAE | null | CC1(C)OCCO[C@H]1CN1[C@H]2CC[C@H](C2)[C@H]1CC(=O)O | true | CC(C)CC1C2CCC(C2)C1CC1CCCCC1(C)C | C1COC(CN2CC3CCC2C3)CO1 | 283.368 | 73.6468 | 1.508 | 4 | 1 |
N=c1[nH]nc(CN2CCCSC[C@H]2C2CC2)s1 | 1,940,770,270 | OCGAZOMCNFEZNO-VIFPVBQESA-N | 270.427 | 1.668 | 0 | 10 | CDAE | null | N=c1[nH]nc(CN2CCCSC[C@H]2C2CC2)s1 | true | CC1CCC(CC2CCCCCC2C2CC2)C1 | N=c1[nH]nc(CN2CCCSCC2C2CC2)s1 | 270.427 | 71.1834 | 1.66817 | 5 | 2 |
CC(C)(C)OC(=O)N1CC[C@@H]2[C@H]1C(C)(C)[C@]2(O)CCN | 1,881,904,577 | ZXOHORJREWEYKK-ZETOZRRWSA-N | 284.4 | 1.732 | 0 | 10 | CDAE | null | CC(C)(C)OC(=O)N1CC[C@@H]2[C@H]1C(C)(C)[C@]2(O)CCN | true | CCCC1(C)C2CCC(C(C)CC(C)(C)C)C2C1(C)C | C1CC2CCC2N1 | 284.4 | 77.2372 | 1.7317 | 4 | 2 |
CCCNCc1coc(N(C)[C@H]2CCCOC2)n1 | 401,499,243 | XKGHLNCYQMRMOX-LBPRGKRZSA-N | 253.346 | 1.789 | 0 | 10 | CDAE | null | CCCNCc1coc(N(C)[C@H]2CCCOC2)n1 | true | CCCCCC1CCC(C(C)C2CCCCC2)C1 | c1coc(NC2CCCOC2)n1 | 253.346 | 70.7447 | 1.7894 | 5 | 1 |
CC1(C)OCCC[C@@H]1NC(=O)[C@@H](N)Cc1ccccc1 | 1,973,764,463 | ZGKRGDOTMALCJH-KBPBESRZSA-N | 276.38 | 1.63 | 0 | 10 | CDAE | null | CC1(C)OCCC[C@@H]1NC(=O)[C@@H](N)Cc1ccccc1 | true | CC(CC1CCCCC1)C(C)CC1CCCCC1(C)C | O=C(CCc1ccccc1)NC1CCCOC1 | 276.38 | 79.3171 | 1.6302 | 3 | 2 |
CCCN[C@H](CC(C)C)CN1CCO[C@@H]2COCC[C@H]21 | 2,207,653,691 | DNOBMQRZRLIROK-BZUAXINKSA-N | 284.444 | 1.89 | 0 | 10 | CDAE | null | CCCN[C@H](CC(C)C)CN1CCO[C@@H]2COCC[C@H]21 | true | CCCCC(CC(C)C)CC1CCCC2CCCCC21 | C1COC2COCCC2N1 | 284.444 | 82.0737 | 1.8904 | 4 | 1 |
CCCN(C[C@H]1CCOC1)C[C@@H]1OC(=O)CC12CC2 | 2,344,995,832 | ACLAGYLUFWBKNM-OLZOCXBDSA-N | 267.369 | 1.831 | 0 | 10 | CDAE | null | CCCN(C[C@H]1CCOC1)C[C@@H]1OC(=O)CC12CC2 | true | CCCC(CC1CCCC1)CC1CC(C)CC12CC2 | O=C1CC2(CC2)C(CNCC2CCOC2)O1 | 267.369 | 71.821 | 1.8306 | 4 | 0 |
CCC(=O)c1sc(NCCCOC)c(C(=O)NC)c1N | 232,842,086 | IPEWTSWKXZESDP-UHFFFAOYSA-N | 299.396 | 1.731 | 0 | 10 | CDAE | null | CCC(=O)c1sc(NCCCOC)c(C(=O)NC)c1N | true | CCCCCCC1CC(C(C)CC)C(C)C1C(C)CC | c1ccsc1 | 299.396 | 81.7258 | 1.731 | 6 | 3 |
CN1CC[C@H](N[C@H]2CO[C@@]3(CCCOC3)C2)C(C)(C)C1 | 2,179,040,304 | NSGFVQMKCPAMRW-YCPHGPKFSA-N | 282.428 | 1.644 | 0 | 10 | CDAE | null | CN1CC[C@H](N[C@H]2CO[C@@]3(CCCOC3)C2)C(C)(C)C1 | true | CC1CCC(CC2CCC3(CCCCC3)C2)C(C)(C)C1 | C1COCC2(C1)CC(NC1CCNCC1)CO2 | 282.428 | 79.9597 | 1.6444 | 4 | 1 |
CCN[C@@H]1CC[C@]2(CCO2)C[C@H]1N1Cc2conc2C1 | 2,235,650,657 | QREGACNYMZWXMJ-YUELXQCFSA-N | 277.368 | 1.68 | 0 | 10 | CDAE | null | CCN[C@@H]1CC[C@]2(CCO2)C[C@H]1N1Cc2conc2C1 | true | CCCC1CCC2(CCC2)CC1C1CC2CCCC2C1 | c1onc2c1CN(C1CCCC3(CCO3)C1)C2 | 277.368 | 74.1537 | 1.6799 | 5 | 1 |
CC(C)CCN[C@@H]1CCN(C(=O)CCc2cnc[nH]2)[C@H]1C | 1,403,743,570 | CWHUGSBYVFFMSD-DZGCQCFKSA-N | 292.427 | 1.967 | 0 | 10 | CDAE | null | CC(C)CCN[C@@H]1CCN(C(=O)CCc2cnc[nH]2)[C@H]1C | true | CC(C)CCCC1CCC(C(C)CCC2CCCC2)C1C | O=C(CCc1cnc[nH]1)N1CCCC1 | 292.427 | 83.9464 | 1.9674 | 3 | 2 |
C[C@H]1CCC[C@@H](CN2CCN(CCCF)CC2)O1 | 2,219,690,495 | RGSYSWGYGUWUKD-KBPBESRZSA-N | 258.381 | 1.921 | 0 | 10 | CDAE | null | C[C@H]1CCC[C@@H](CN2CCN(CCCF)CC2)O1 | true | CCCCC1CCC(CC2CCCC(C)C2)CC1 | C1CCC(CN2CCNCC2)OC1 | 258.381 | 71.658 | 1.9212 | 3 | 0 |
CCOCCCNC(=S)N[C@@H]1COC(C)(C)C1 | 396,582,294 | IOMRDDIREXHCGS-JTQLQIEISA-N | 260.403 | 1.445 | 0 | 10 | CDAE | null | CCOCCCNC(=S)N[C@@H]1COC(C)(C)C1 | true | CCCCCCCC(C)CC1CCC(C)(C)C1 | C1CCOC1 | 260.403 | 73.2824 | 1.4446 | 3 | 2 |
O=C(O)[C@@H]1CCN(C(=O)[C@@H]2CCC[C@@H]2C(F)F)C1 | 2,257,804,487 | GZVSBNOVEYMOCS-HRDYMLBCSA-N | 261.268 | 1.601 | 0 | 10 | CDAE | null | O=C(O)[C@@H]1CCN(C(=O)[C@@H]2CCC[C@@H]2C(F)F)C1 | true | CC(C)C1CCC(C(C)C2CCCC2C(C)C)C1 | O=C(C1CCCC1)N1CCCC1 | 261.268 | 59.1578 | 1.6009 | 2 | 1 |
NC[C@@H]1CCN(C(=O)N2CCC[C@@H]2c2ccncc2)C1 | 2,171,509,530 | OHOQKPPARTZUTL-GXTWGEPZSA-N | 274.368 | 1.619 | 0 | 10 | CDAE | null | NC[C@@H]1CCN(C(=O)N2CCC[C@@H]2c2ccncc2)C1 | true | CCC1CCC(C(C)C2CCCC2C2CCCCC2)C1 | O=C(N1CCCC1)N1CCCC1c1ccncc1 | 274.368 | 77.0484 | 1.6191 | 3 | 1 |
CCO[C@@H]1C[C@H]1C(=O)Nc1cc(F)cc(CN)c1 | 687,625,867 | KUECQPDHNCPVLI-VXGBXAGGSA-N | 252.289 | 1.648 | 0 | 10 | CDAE | null | CCO[C@@H]1C[C@H]1C(=O)Nc1cc(F)cc(CN)c1 | true | CCCC1CC1C(C)CC1CC(C)CC(CC)C1 | O=C(Nc1ccccc1)C1CC1 | 252.289 | 66.4421 | 1.6479 | 3 | 2 |
Cc1noc(C)c1CCC(=O)N1CC(F)(F)C[C@H]1CO | 372,505,395 | MKYYAGRAEPRJRC-JTQLQIEISA-N | 288.294 | 1.453 | 0 | 10 | CDAE | null | Cc1noc(C)c1CCC(=O)N1CC(F)(F)C[C@H]1CO | true | CCC1CC(C)(C)CC1C(C)CCC1C(C)CCC1C | O=C(CCc1cnoc1)N1CCCC1 | 288.294 | 66.4488 | 1.45254 | 4 | 1 |
CN1CC[C@@]2(CCN(CC(=O)C3CCCC3)C2)C1 | 310,856,613 | QOSNYBOQVNOUEN-OAHLLOKOSA-N | 250.386 | 1.773 | 0 | 10 | CDAE | null | CN1CC[C@@]2(CCN(CC(=O)C3CCCC3)C2)C1 | true | CC1CCC2(CCC(CC(C)C3CCCC3)C2)C1 | O=C(CN1CCC2(CCNC2)C1)C1CCCC1 | 250.386 | 72.569 | 1.7733 | 3 | 0 |
Cc1cc(C)nc(CCN[C@@H]2[C@H]3CC[C@@H]2C[C@@H](N)C3)n1 | 2,285,816,527 | ZZMQVGOWBWPVOS-UWOLEIRVSA-N | 274.412 | 1.741 | 0 | 10 | CDAE | null | Cc1cc(C)nc(CCN[C@H]2[C@@H]3CC[C@H]2C[C@H](N)C3)n1 | false | CC1CC(C)CC(CCCC2C3CCC2CC(C)C3)C1 | c1cnc(CCNC2C3CCCC2CC3)nc1 | 274.412 | 80.4241 | 1.74144 | 4 | 2 |
CNc1cc(N(C)[C@@H]2C3CCN(CC3)[C@H]2C)nc(C)n1 | 2,192,766,901 | FABQRSAWQBYATP-BONVTDFDSA-N | 275.4 | 1.746 | 0 | 10 | CDAE | null | CNc1cc(N(C)[C@@H]2C3CCN(CC3)[C@H]2C)nc(C)n1 | true | CCC1CC(C)CC(C(C)C2C3CCC(CC3)C2C)C1 | c1cc(NC2CN3CCC2CC3)ncn1 | 275.4 | 82.2657 | 1.74562 | 5 | 1 |
C[C@H](OCc1ccc(F)cc1)[C@@H](CO)NC1CC1 | 2,083,852,600 | PZEVNFYWAJIEJP-IINYFYTJSA-N | 253.317 | 1.844 | 0 | 10 | CDAE | null | C[C@H](OCc1ccc(F)cc1)[C@@H](CO)NC1CC1 | true | CCC(CC1CC1)C(C)CCC1CCC(C)CC1 | c1ccc(COCCNC2CC2)cc1 | 253.317 | 67.6825 | 1.8437 | 3 | 2 |
CC1(C)[C@H](O)CCN1C(=O)c1cnc(NN)c(Cl)c1 | 311,812,699 | CTFBCWWIUPLEKQ-SECBINFHSA-N | 284.747 | 1.006 | 0 | 10 | CDAE | null | CC1(C)[C@H](O)CCN1C(=O)c1cnc(NN)c(Cl)c1 | true | CCC1CCC(C(C)C2CCC(C)C2(C)C)CC1C | O=C(c1cccnc1)N1CCCC1 | 284.747 | 72.7964 | 1.006 | 5 | 3 |
CCO[C@]1(COC[C@]23CCC[C@@H]2CNC3)CCOC1 | 2,271,498,072 | NQXVTIFPHIPVCY-RBSFLKMASA-N | 269.385 | 1.588 | 0 | 10 | CDAE | null | CCO[C@]1(COC[C@]23CCC[C@@H]2CNC3)CCOC1 | true | CCCC1(CCCC23CCCC2CCC3)CCCC1 | C1CC2CNCC2(COCC2CCOC2)C1 | 269.385 | 73.2557 | 1.5883 | 4 | 1 |
Nc1ccc(C(=O)N[C@@H]2C[C@H](CO)[C@@H]3C[C@H]23)cc1F | 2,110,550,512 | SQOMAOLRTNOFQN-KEPMVKOISA-N | 264.3 | 1.155 | 0 | 10 | CDAE | null | Nc1ccc(C(=O)N[C@@H]2C[C@H](CO)[C@@H]3C[C@@H]32)cc1F | false | CCC1CC(CC(C)C2CCC(C)C(C)C2)C2CC12 | O=C(NC1CCC2CC21)c1ccccc1 | 264.3 | 68.8564 | 1.1546 | 3 | 3 |
CC[C@]1(C)C[C@H]1N[C@@](C)(CS(=O)(=O)CC)C(=O)O | 2,321,903,455 | PMRARRHUTAYDFM-JLLWLGSASA-N | 277.386 | 1.043 | 0 | 10 | CDAE | null | CC[C@]1(C)C[C@H]1N[C@@](C)(CS(=O)(=O)CC)C(=O)O | true | CCC(C)(C)CC(C)(CC1CC1(C)CC)C(C)C | C1CC1 | 277.386 | 70.3073 | 1.0426 | 4 | 2 |
CP1(=O)CCN(C(=O)[C@H]2CCN[C@@H]2C2CC2)CC1 | 2,253,752,170 | OJCZKYVPWLXZIX-NWDGAFQWSA-N | 270.313 | 1.21 | 0 | 10 | CDAE | null | CP1(=O)CCN(C(=O)[C@H]2CCN[C@@H]2C2CC2)CC1 | true | CC(C1CCC(C)(C)CC1)C1CCCC1C1CC1 | O=C(C1CCNC1C1CC1)N1CC[PH](=O)CC1 | 270.313 | 72.4662 | 1.2096 | 3 | 1 |
CCN([C@@H]1CC[C@@H](COC)[C@@](N)(C(=O)O)C1)C(C)(C)C | 2,183,629,728 | GEWKDFFSTSUGPP-YWPYICTPSA-N | 286.416 | 1.704 | 0 | 10 | CDAE | null | CCN([C@@H]1CC[C@@H](COC)[C@@](N)(C(=O)O)C1)C(C)(C)C | true | CCCC1CCC(C(CC)C(C)(C)C)CC1(C)C(C)C | C1CCCCC1 | 286.416 | 79.6922 | 1.704 | 4 | 2 |
CO[C@@H]1CCC[C@H]1N(C)Cc1ncnn1CC(C)C | 1,883,791,700 | LQGRQOPBGOAFFK-CHWSQXEVSA-N | 266.389 | 1.933 | 0 | 10 | CDAE | null | CO[C@@H]1CCC[C@H]1N(C)Cc1ncnn1CC(C)C | true | CCC1CCCC1C(C)CC1CCCC1CC(C)C | c1n[nH]c(CNC2CCCC2)n1 | 266.389 | 74.763 | 1.9334 | 5 | 0 |
Nc1cnn2cc[nH]c(=NC[C@H]3C[C@H]3C3CCCC3)c12 | 2,281,292,591 | VPMAAAMQLOCRGX-NEPJUHHUSA-N | 271.368 | 1.972 | 0 | 10 | CDAE | null | Nc1cnn2cc[nH]c(=NC[C@H]3C[C@H]3C3CCCC3)c12 | true | CC1CCC2CCCC(CCC3CC3C3CCCC3)C12 | c1cc2c(=NCC3CC3C3CCCC3)[nH]ccn2n1 | 271.368 | 77.9401 | 1.9716 | 4 | 2 |
Cn1ncnc1[C@H](Cc1cccc(Br)c1)NN | 310,167,081 | NQWCFTHRIRHKEI-JTQLQIEISA-N | 296.172 | 1.325 | 0 | 10 | CDAE | null | Cn1ncnc1[C@H](Cc1cccc(Br)c1)NN | true | CCC(CC1CCCC(C)C1)C1CCCC1C | c1ccc(CCc2ncn[nH]2)cc1 | 296.172 | 68.9131 | 1.3247 | 5 | 2 |
CCC[C@@H]1CCCCN1[C@@]1(C(=O)O)CC[C@@H](N)C1 | 2,322,991,560 | YOOVNRHBIDIWQD-BZPMIXESSA-N | 254.374 | 1.976 | 0 | 10 | CDAE | null | CCC[C@@H]1CCCCN1[C@@]1(C(=O)O)CC[C@@H](N)C1 | true | CCCC1CCCCC1C1(C(C)C)CCC(C)C1 | C1CCN(C2CCCC2)CC1 | 254.374 | 71.4462 | 1.9756 | 3 | 2 |
CCO[C@H](CC(=O)N1CCO[C@H](C(=O)C2CC2)C1)C(C)C | 338,188,488 | GSHYWRXUKWAJSR-KGLIPLIRSA-N | 297.395 | 1.644 | 0 | 10 | CDAE | null | CCO[C@H](CC(=O)N1CCO[C@H](C(=O)C2CC2)C1)C(C)C | true | CCCC(CC(C)C1CCCC(C(C)C2CC2)C1)C(C)C | O=C(C1CC1)C1CNCCO1 | 297.395 | 78.92 | 1.6441 | 4 | 0 |
CC1(CCC[C@]2(OCC(=O)O)COC[C@H]2N)CC1 | 2,261,806,888 | ZQJZMRAKTWKWEN-MFKMUULPSA-N | 257.33 | 1.154 | 0 | 10 | CDAE | null | CC1(CCC[C@]2(OCC(=O)O)COC[C@H]2N)CC1 | true | CC(C)CCC1(CCCC2(C)CC2)CCCC1C | C(CC1CC1)CC1CCOC1 | 257.33 | 66.3052 | 1.1543 | 4 | 2 |
CN[C@H](CN1C[C@H](OC)C[C@H]1CF)C1CC2(CC2)C1 | 2,138,666,869 | HOIHQJJUVFBCAG-BFHYXJOUSA-N | 270.392 | 1.823 | 0 | 10 | CDAE | null | CN[C@H](CN1C[C@H](OC)C[C@H]1CF)C1CC2(CC2)C1 | true | CCC1CC(CC)C(CC(CC)C2CC3(CC3)C2)C1 | C1CCN(CCC2CC3(CC3)C2)C1 | 270.392 | 73.9887 | 1.8234 | 3 | 1 |
CCN(C)C(=O)CCN1CCCC[C@H]1c1cn[nH]c1 | 153,494,507 | XSUHQCJIYPWLQW-ZDUSSCGKSA-N | 264.373 | 1.805 | 0 | 10 | CDAE | null | CCN(C)C(=O)CCN1CCCC[C@H]1c1cn[nH]c1 | true | CCC(C)C(C)CCC1CCCCC1C1CCCC1 | c1n[nH]cc1C1CCCCN1 | 264.373 | 74.6807 | 1.8051 | 3 | 1 |
CC(C)CNC[C@]1([C@@H]2CCS(=O)(=O)C2)CO[C@@H](C)C1 | 2,103,140,961 | PGXFCLGFYCMBLY-MJBXVCDLSA-N | 289.441 | 1.462 | 0 | 10 | CDAE | null | CC(C)CNC[C@]1([C@@H]2CCS(=O)(=O)C2)CO[C@@H](C)C1 | true | CC(C)CCCC1(C2CCC(C)(C)C2)CCC(C)C1 | O=S1(=O)CCC(C2CCOC2)C1 | 289.441 | 76.9325 | 1.4619 | 4 | 1 |
COC1CC2(C1)CC(O)([C@H](N)c1cnc(C)nc1)C2 | 2,270,864,584 | ONPIMUCZIYUASM-DBBXXEFVSA-N | 263.341 | 1.105 | 0 | 10 | CDAE | null | COC1CC2(C1)CC(O)([C@H](N)c1cnc(C)nc1)C2 | true | CCC1CC2(C1)CC(C)(C(C)C1CCC(C)CC1)C2 | c1ncc(CC2CC3(CCC3)C2)cn1 | 263.341 | 70.3452 | 1.10492 | 5 | 2 |
CC[C@@H](NC(=O)N1CC(=O)N(C)[C@@H](C)C1)c1ccncc1 | 282,088,790 | CWSSBRXTXIGWEI-WCQYABFASA-N | 290.367 | 1.405 | 0 | 10 | CDAE | null | CC[C@@H](NC(=O)N1CC(=O)N(C)[C@@H](C)C1)c1ccncc1 | true | CCC(CC(C)C1CC(C)C(C)C(C)C1)C1CCCCC1 | O=C1CN(C(=O)NCc2ccncc2)CCN1 | 290.367 | 79.6057 | 1.4048 | 3 | 1 |
CC[C@@H](C1CC1)N(C)C[C@](CO)(CC1CC1)NC | 2,086,557,298 | LYOLIMDJOQHXLA-GJZGRUSLSA-N | 254.418 | 1.857 | 0 | 10 | CDAE | null | CC[C@@H](C1CC1)N(C)C[C@](CO)(CC1CC1)NC | true | CCC(C(C)CC(CC)(CC)CC1CC1)C1CC1 | C(CNCC1CC1)CC1CC1 | 254.418 | 75.6505 | 1.8574 | 3 | 2 |
O=C(O)CS(=O)(=O)Cc1cc(F)ccc1C(F)F | 2,316,178,267 | NKYCTZMFKWDJOY-UHFFFAOYSA-N | 282.239 | 1.763 | 0 | 10 | CDAE | null | O=C(O)CS(=O)(=O)Cc1cc(F)ccc1C(F)F | true | CC(C)CC(C)(C)CC1CC(C)CCC1C(C)C | c1ccccc1 | 282.239 | 56.4836 | 1.7627 | 3 | 1 |
C[S@@](=O)CC1(C)CN([C@@H](CN)c2ccccc2)C1 | 2,066,277,031 | AFRLIXRSWJBFIL-SCLBCKFNSA-N | 266.41 | 1.387 | 0 | 10 | CDAE | null | C[S@@](=O)CC1(C)CN([C@@H](CN)c2ccccc2)C1 | true | CCC(C1CCCCC1)C1CC(C)(CC(C)C)C1 | c1ccc(CN2CCC2)cc1 | 266.41 | 76.8508 | 1.3868 | 3 | 1 |
CCc1nccnc1N1CCSC[C@H]1CCO | 689,232,753 | SIOGCXLWFCZREX-SNVBAGLBSA-N | 253.371 | 1.343 | 0 | 10 | CDAE | null | CCc1nccnc1N1CCSC[C@H]1CCO | true | CCCC1CCCCC1C1CCCCC1CC | c1cnc(N2CCSCC2)cn1 | 253.371 | 71.5718 | 1.3432 | 5 | 1 |
CCN(CC)S(=O)(=O)C[C@@H](O)C1(CC2CCC2)CC1 | 2,133,431,168 | OLZNNPSXKVRNCY-CYBMUJFWSA-N | 289.441 | 1.989 | 0 | 10 | CDAE | null | CCN(CC)S(=O)(=O)C[C@@H](O)C1(CC2CCC2)CC1 | true | CCC(CC)C(C)(C)CC(C)C1(CC2CCC2)CC1 | C1CC(CC2CC2)C1 | 289.441 | 76.3396 | 1.9893 | 3 | 1 |
CC1(C)C[C@@H](CN)CN1CCCCN1CCCC1=O | 2,127,837,428 | ZHHGFSRNUNGBFK-ZDUSSCGKSA-N | 267.417 | 1.448 | 0 | 10 | CDAE | null | CC1(C)C[C@@H](CN)CN1CCCCN1CCCC1=O | true | CCC1CC(CCCCC2CCCC2C)C(C)(C)C1 | O=C1CCCN1CCCCN1CCCC1 | 267.417 | 77.8614 | 1.4482 | 3 | 1 |
Cc1ccc(N(CC(=O)O)C(=O)[C@H](C)NC2CC2)cc1 | 383,225,274 | BNFAUBVKIDUJJQ-NSHDSACASA-N | 276.336 | 1.553 | 0 | 10 | CDAE | null | Cc1ccc(N(CC(=O)O)C(=O)[C@H](C)NC2CC2)cc1 | true | CC(C)CC(C1CCC(C)CC1)C(C)C(C)CC1CC1 | O=C(CNC1CC1)Nc1ccccc1 | 276.336 | 76.7875 | 1.55312 | 3 | 2 |
CCOC(=O)[C@@H]1CCC[C@H](CN2CCC[C@@H]2CNC)O1 | 2,193,857,098 | TTYCKJZIXREZOF-MCIONIFRSA-N | 284.4 | 1.171 | 0 | 10 | CDAE | null | CCOC(=O)[C@@H]1CCC[C@H](CN2CCC[C@@H]2CNC)O1 | true | CCCC(C)C1CCCC(CC2CCCC2CCC)C1 | C1CCC(CN2CCCC2)OC1 | 284.4 | 77.6667 | 1.171 | 5 | 1 |
C[C@H](Nc1cnnc(O)c1Br)c1ncon1 | 397,898,835 | RMNJRGWZIKSHTB-BYPYZUCNSA-N | 286.089 | 1.501 | 0 | 10 | CDAE | null | C[C@H](Nc1cnnc(O)c1Br)c1ncon1 | true | CC(CC1CCCC(C)C1C)C1CCCC1 | c1cc(NCc2ncon2)cnn1 | 286.089 | 57.7325 | 1.5008 | 7 | 2 |
CCN(CC)CCS[C@]1(C(=O)O)CCN[C@H](C)C1 | 2,326,974,352 | JODUJJJALVOOBM-DGCLKSJQSA-N | 274.43 | 1.657 | 0 | 10 | CDAE | null | CCN(CC)CCS[C@]1(C(=O)O)CCN[C@H](C)C1 | true | CCC(CC)CCCC1(C(C)C)CCCC(C)C1 | C1CCNCC1 | 274.43 | 77.3115 | 1.6567 | 4 | 2 |
C[C@H](O)CNC/C=C\CNC(=O)c1cc2ccccc2[nH]1 | 1,274,560,642 | YQRDIIKWEWDMSH-RXNFCKPNSA-N | 287.363 | 1.424 | 0 | 10 | CDAE | null | C[C@H](O)CNC/C=C\CNC(=O)c1cc2ccccc2[nH]1 | true | CC(C)CCCCCCCC(C)C1CC2CCCCC2C1 | c1ccc2[nH]ccc2c1 | 287.363 | 84.3224 | 1.4243 | 3 | 4 |
COC(=O)[C@]1([C@]2(O)C[C@H]3C[C@H]2[C@H]2CCC[C@H]23)CCOC1 | 2,164,794,490 | CEAPXUYUQWURJA-KROPCVFLSA-N | 280.364 | 1.753 | 0 | 10 | CDAE | null | COC(=O)[C@]1([C@]2(O)C[C@H]3C[C@H]2[C@H]2CCC[C@@H]32)CCOC1 | false | CCC(C)C1(C2(C)CC3CC2C2CCCC32)CCCC1 | C1CC2C3CC(C4CCOC4)C(C3)C2C1 | 280.364 | 71.8798 | 1.7533 | 4 | 1 |
CO[C@@H]1C[C@@H]2C[C@@H](NCCC[C@H](C)S(=O)(=O)O)[C@@H]2C1 | 2,331,995,758 | FLKGBLZGZCWVSL-ZOLYEBIHSA-N | 291.413 | 1.446 | 0 | 10 | CDAE | null | CO[C@@H]1C[C@@H]2C[C@@H](NCCC[C@H](C)S(=O)(=O)O)[C@@H]2C1 | true | CCC1CC2CC(CCCCC(C)C(C)(C)C)C2C1 | C1CC2CCC2C1 | 291.413 | 73.6633 | 1.446 | 4 | 2 |
O=C1CC[C@@H]1CS(=O)(=O)NC[C@H]1Cc2ccccc21 | 2,121,695,049 | QQDIMCHQIBLUIT-VXGBXAGGSA-N | 279.361 | 1.225 | 0 | 10 | CDAE | null | O=C1CC[C@@H]1CS(=O)(=O)NC[C@H]1Cc2ccccc21 | true | CC1CCC1CC(C)(C)CCC1CC2CCCCC21 | O=C1CCC1CS(=O)(=O)NCC1Cc2ccccc21 | 279.361 | 72.4075 | 1.2248 | 3 | 1 |
N[C@@H]1CCN(C(=O)NC[C@@H]2CC23CCSCC3)C1 | 578,878,453 | XREIBHNGSCKEPA-WDEREUQCSA-N | 269.414 | 1.262 | 0 | 10 | CDAE | null | N[C@@H]1CCN(C(=O)NC[C@@H]2CC23CCSCC3)C1 | true | CC1CCC(C(C)CCC2CC23CCCCC3)C1 | O=C(NCC1CC12CCSCC2)N1CCCC1 | 269.414 | 74.6631 | 1.2623 | 3 | 2 |
CN[C@H](C[C@H](C)CS(C)(=O)=O)C1CC2(CCCO2)C1 | 1,912,594,640 | ILAYAUHSFFZVBT-RJZJGCCBSA-N | 289.441 | 1.604 | 0 | 10 | CDAE | null | CN[C@H](C[C@H](C)CS(C)(=O)=O)C1CC2(CCCO2)C1 | true | CCC(CC(C)CC(C)(C)C)C1CC2(CCCC2)C1 | C1COC2(C1)CCC2 | 289.441 | 76.9805 | 1.6044 | 4 | 1 |
CN(CC1[C@@H]2COC[C@@H]12)C[C@@H]1Cc2ccccc2N1 | 2,118,046,239 | DDDQFSDRULKKHV-QEJZJMRPSA-N | 258.365 | 1.847 | 0 | 10 | CDAE | null | CN(CC1[C@@H]2COC[C@@H]12)C[C@@H]1Cc2ccccc2N1 | true | CC(CC1CC2CCCCC2C1)CC1C2CCCC21 | c1ccc2c(c1)CC(CNCC1C3COCC13)N2 | 258.365 | 76.3427 | 1.8474 | 3 | 1 |
CN1C[C@@H]2CC[C@H](C1)N2CC(C)(C)CNC1CCC1 | 2,137,840,423 | ARMDKZKHOGJGDV-GASCZTMLSA-N | 265.445 | 1.933 | 0 | 10 | CDAE | null | CN1C[C@H]2CC[C@@H](C1)N2CC(C)(C)CNC1CCC1 | false | CC1CC2CCC(C1)C2CC(C)(C)CCC1CCC1 | C1CC(NCCCN2C3CCC2CNC3)C1 | 265.445 | 80.4357 | 1.9331 | 3 | 1 |
CCCN[C@H](c1cncn1C)[C@@](C)(O)C[C@H]1CCOC1 | 2,147,623,753 | GZGXGZYBDXXBME-YUELXQCFSA-N | 281.4 | 1.638 | 0 | 10 | CDAE | null | CCCN[C@H](c1cncn1C)[C@@](C)(O)C[C@H]1CCOC1 | true | CCCCC(C1CCCC1C)C(C)(C)CC1CCCC1 | c1ncc(CCCC2CCOC2)[nH]1 | 281.4 | 78.4095 | 1.6384 | 5 | 2 |
C[C@@H]1CCC[C@H](CN(C)C(=O)[C@@H](N)C2CCC2)O1 | 2,219,753,759 | VLSQXOQNJXDNMQ-RTXFEEFZSA-N | 254.374 | 1.53 | 0 | 10 | CDAE | null | C[C@@H]1CCC[C@H](CN(C)C(=O)[C@@H](N)C2CCC2)O1 | true | CC1CCCC(CC(C)C(C)C(C)C2CCC2)C1 | O=C(CC1CCC1)NCC1CCCCO1 | 254.374 | 71.1394 | 1.5298 | 3 | 1 |
C[S@](=O)(=NC(=O)C1[C@H]2CC[C@H]12)c1ccc(N)cc1 | 2,041,998,106 | SZYVHPCJIMXERA-LDLUMPKVSA-N | 264.35 | 1.908 | 0 | 10 | CDAE | null | C[S@](=O)(=NC(=O)C1[C@H]2CC[C@H]12)c1ccc(N)cc1 | true | CC1CCC(C(C)(C)CC(C)C2C3CCC32)CC1 | O=C(N=[SH](=O)c1ccccc1)C1C2CCC21 | 264.35 | 70.3258 | 1.9081 | 3 | 1 |
CC[C@H](C)N(C)[C@]1(C(=O)O)CCC[C@H]2CN(C)C[C@H]21 | 2,347,528,180 | NPPURPLRCSAQPT-RMRHIDDWSA-N | 268.401 | 1.902 | 0 | 10 | CDAE | null | CC[C@H](C)N(C)[C@]1(C(=O)O)CCC[C@H]2CN(C)C[C@H]21 | true | CCC(C)C(C)C1(C(C)C)CCCC2CC(C)CC21 | C1CCC2CNCC2C1 | 268.401 | 76.2108 | 1.9018 | 3 | 1 |
Cc1nnc(CN(C)[C@@H](CN)c2ccc(Cl)s2)n1C | 2,090,795,008 | MQRGDBMNHUXQHC-VIFPVBQESA-N | 299.831 | 1.97 | 0 | 10 | CDAE | null | Cc1nnc(CN(C)[C@@H](CN)c2ccc(Cl)s2)n1C | true | CCC(C(C)CC1CCC(C)C1C)C1CCC(C)C1 | c1csc(CNCc2nnc[nH]2)c1 | 299.831 | 78.3314 | 1.97022 | 6 | 1 |
CC[C@](C)(CC(=O)N[C@@H](C)CCCCO)C(=O)O | 2,058,837,791 | OVIUHZKYRCMMRZ-GXFFZTMASA-N | 259.346 | 1.545 | 0 | 10 | CDAE | null | CC[C@](C)(CC(=O)N[C@@H](C)CCCCO)C(=O)O | true | CCCCCC(C)CC(C)CC(C)(CC)C(C)C | 259.346 | 69.1923 | 1.5447 | 3 | 3 | |
COC[C@H]1[C@H]2CN([C@]3(CN)CCC[C@@H]3OC)CC[C@H]21 | 2,093,145,509 | KFVBPCHXPQCJCB-SEBNEYGDSA-N | 268.401 | 1.097 | 0 | 10 | CDAE | null | COC[C@@H]1[C@@H]2CCN([C@]3(CN)CCC[C@@H]3OC)C[C@@H]21 | false | CCCC1C2CCC(C3(CC)CCCC3CC)CC12 | C1CCC(N2CCC3CC3C2)C1 | 268.401 | 74.9694 | 1.0971 | 4 | 1 |
CO[C@@H](C)CN(C[C@H](N)c1cn(C)nc1C)C(C)C | 2,270,983,953 | VNXLJPOINUGSQJ-FZMZJTMJSA-N | 268.405 | 1.474 | 0 | 10 | CDAE | null | CO[C@@H](C)CN(C[C@H](N)c1cn(C)nc1C)C(C)C | true | CCC(C)CC(CC(C)C1CC(C)CC1C)C(C)C | c1cn[nH]c1 | 268.405 | 78.0534 | 1.47362 | 5 | 1 |
FC(F)c1ncc[nH]c1=N[C@@H]1CN[C@H]2CCCC[C@H]12 | 2,122,855,114 | GSCNJXCXACYXFB-LPEHRKFASA-N | 268.311 | 1.779 | 0 | 10 | CDAE | null | FC(F)c1ncc[nH]c1=N[C@@H]1CN[C@H]2CCCC[C@@H]21 | false | CC(C)C1CCCCC1CC1CCC2CCCCC21 | c1c[nH]c(=NC2CNC3CCCCC23)cn1 | 268.311 | 66.6444 | 1.7786 | 3 | 2 |
COC[C@]1(C)C[C@H](N)CN1CC1(Br)CCC1 | 1,901,048,381 | BAPXKTWIRSTPNE-QWRGUYRKSA-N | 291.233 | 1.742 | 0 | 10 | CDAE | null | COC[C@]1(C)C[C@H](N)CN1CC1(Br)CCC1 | true | CCCC1(C)CC(C)CC1CC1(C)CCC1 | C1CC(CN2CCCC2)C1 | 291.233 | 69.9554 | 1.7421 | 3 | 1 |
CC[C@H](C)[C@H](OC)C(=O)NCCc1c(C)nn(C)c1C | 354,426,629 | ORULFWPSQIAGRO-HZMBPMFUSA-N | 281.4 | 1.757 | 0 | 10 | CDAE | null | CC[C@H](C)[C@H](OC)C(=O)NCCc1c(C)nn(C)c1C | true | CCC(C)C(CC)C(C)CCCC1C(C)CC(C)C1C | c1cn[nH]c1 | 281.4 | 79.6477 | 1.75674 | 4 | 1 |
Cc1nc2c(s1)CN(C(=O)[C@@H]1CCC[C@H]1C(=O)O)CC2 | 2,287,051,399 | FHONOYGUZCZKNM-NXEZZACHSA-N | 294.376 | 1.837 | 0 | 10 | CDAE | null | Cc1nc2c(s1)CN(C(=O)[C@@H]1CCC[C@H]1C(=O)O)CC2 | true | CC1CC2CCC(C(C)C3CCCC3C(C)C)CC2C1 | O=C(C1CCCC1)N1CCc2ncsc2C1 | 294.376 | 74.4388 | 1.83712 | 4 | 1 |
CCc1cnn(C)c1[C@@H](O)[C@H](N)c1ccc(OC)nc1 | 2,150,945,288 | GNRWWHYEOIMLPU-OCCSQVGLSA-N | 276.34 | 1.12 | 0 | 10 | CDAE | null | CCc1cnn(C)c1[C@@H](O)[C@H](N)c1ccc(OC)nc1 | true | CCC1CCC(C(C)C(C)C2C(C)CCC2CC)CC1 | c1cncc(CCc2ccn[nH]2)c1 | 276.34 | 75.2632 | 1.1195 | 6 | 2 |
NC1CCC2(CC1)C[C@H]2CNC(=O)[C@@]12CCOC[C@@H]1C2 | 2,357,356,091 | VCGFNZGYIFLBPT-YWFBUSINSA-N | 278.396 | 1.437 | 0 | 10 | CDAE | null | NC1CCC2(CC1)C[C@H]2CNC(=O)[C@@]12CCOC[C@@H]1C2 | true | CC1CCC2(CC1)CC2CCC(C)C12CCCCC1C2 | O=C(NCC1CC12CCCCC2)C12CCOCC1C2 | 278.396 | 75.9691 | 1.4368 | 3 | 2 |
COc1c([C@@H](N)[C@]2(O)CCCC3(CC3)C2)cnn1C | 2,112,564,688 | JGQPOHSWMPSMTI-RISCZKNCSA-N | 265.357 | 1.514 | 0 | 10 | CDAE | null | COc1c([C@@H](N)[C@]2(O)CCCC3(CC3)C2)cnn1C | true | CCC1C(C)CCC1C(C)C1(C)CCCC2(CC2)C1 | c1n[nH]cc1CC1CCCC2(CC2)C1 | 265.357 | 71.7732 | 1.5138 | 5 | 2 |
CC[C@@H](C)NCc1cnn(C)c1OCC12CC(CO1)C2 | 2,289,319,563 | JWKSLYJEFLBERB-XIKARTHZSA-N | 279.384 | 1.866 | 0 | 10 | CDAE | null | CC[C@@H](C)NCc1cnn(C)c1OCC12CC(CO1)C2 | true | CCC(C)CCC1CCC(C)C1CCC12CCC(C1)C2 | c1cc(OCC23CC(CO2)C3)[nH]n1 | 279.384 | 76.7027 | 1.866 | 5 | 1 |
CC[C@H](C)C[C@](N)(CO)CN(C)C1C[C@@H]2CC[C@H](C1)O2 | 2,207,674,373 | HASHTSRTXIZGIM-NIOBXDJOSA-N | 284.444 | 1.754 | 0 | 10 | CDAE | null | CC[C@H](C)C[C@](N)(CO)CN(C)C1C[C@H]2CC[C@@H](C1)O2 | false | CCC(C)CC(C)(CC)CC(C)C1CC2CCC(C2)C1 | C1CC2CCC(C1)O2 | 284.444 | 81.6232 | 1.7542 | 4 | 2 |
CCOC(=O)C(=O)N(C)CC(C)(C)CC(F)F | 2,015,998,966 | JPHDFQKUFDVYHK-UHFFFAOYSA-N | 251.273 | 1.689 | 0 | 10 | CDAE | null | CCOC(=O)C(=O)N(C)CC(C)(C)CC(F)F | true | CCCC(C)C(C)C(C)CC(C)(C)CC(C)C | 251.273 | 58.672 | 1.6893 | 3 | 0 | |
Cc1ccc(O)cc1NC(=O)[C@@H]1CC[C@H](C(=O)O)N1C | 704,444,937 | DTXFIIHJNKIEEF-NWDGAFQWSA-N | 278.308 | 1.187 | 0 | 10 | CDAE | null | Cc1ccc(O)cc1NC(=O)[C@@H]1CC[C@H](C(=O)O)N1C | true | CC1CCC(C)C(CC(C)C2CCC(C(C)C)C2C)C1 | O=C(Nc1ccccc1)C1CCCN1 | 278.308 | 73.6823 | 1.18652 | 4 | 3 |
COc1cncc(CN2C[C@@H]3[C@H](C2=O)C3(F)F)c1 | 2,075,252,168 | YSRDDASPEAMMKL-NXEZZACHSA-N | 254.236 | 1.314 | 0 | 10 | CDAE | null | COc1cncc(CN2C[C@@H]3[C@H](C2=O)C3(F)F)c1 | true | CCC1CCCC(CC2CC3C(C2C)C3(C)C)C1 | O=C1C2CC2CN1Cc1cccnc1 | 254.236 | 58.133 | 1.3137 | 3 | 0 |
N[C@@H](CCC(F)(F)F)[C@H](O)c1ccn(C2CC2)n1 | 2,073,765,958 | ZWTHRLBDTSHWLX-WPRPVWTQSA-N | 263.263 | 1.921 | 0 | 10 | CDAE | null | N[C@@H](CCC(F)(F)F)[C@H](O)c1ccn(C2CC2)n1 | true | CC(CCC(C)(C)C)C(C)C1CCC(C2CC2)C1 | c1cnn(C2CC2)c1 | 263.263 | 58.7222 | 1.9212 | 4 | 2 |
CNC(=O)c1ccc(NC[C@H]2CCO[C@@H](C)C2)c(N)c1 | 388,845,241 | HZLXDDPSVXHLMJ-QWRGUYRKSA-N | 277.368 | 1.855 | 0 | 10 | CDAE | null | CNC(=O)c1ccc(NC[C@H]2CCO[C@@H](C)C2)c(N)c1 | true | CCC(C)C1CCC(CCC2CCCC(C)C2)C(C)C1 | c1ccc(NCC2CCOCC2)cc1 | 277.368 | 80.8723 | 1.8554 | 4 | 3 |
CCc1ccc(C[C@@H](O)CNC2CCOCC2)nc1 | 2,272,540,526 | WOLUZCBVTUDZGF-OAHLLOKOSA-N | 264.369 | 1.316 | 0 | 10 | CDAE | null | CCc1ccc(C[C@@H](O)CNC2CCOCC2)nc1 | true | CCC1CCC(CC(C)CCC2CCCCC2)CC1 | c1ccc(CCCNC2CCOCC2)nc1 | 264.369 | 75.1695 | 1.316 | 4 | 2 |
CS[C@@H]1CC[C@@H]1N(C)[C@@H]1CSC2(CNC2)C1 | 1,905,406,983 | ULWGJLDHRFIKED-GARJFASQSA-N | 258.456 | 1.66 | 0 | 10 | CDAE | null | CS[C@@H]1CC[C@@H]1N(C)[C@@H]1CSC2(CNC2)C1 | true | CCC1CCC1C(C)C1CCC2(CCC2)C1 | C1CC(NC2CSC3(CNC3)C2)C1 | 258.456 | 74.5517 | 1.6597 | 4 | 1 |
Cc1cc([C@H](O)[C@H]2Cn3cnnc3CN2)sc1C | 2,082,871,541 | RRKSCTLMCHGXIR-BXKDBHETSA-N | 264.354 | 1.162 | 0 | 10 | CDAE | null | Cc1cc([C@H](O)[C@H]2Cn3cnnc3CN2)sc1C | true | CC1CC(C(C)C2CCC3CCCC3C2)CC1C | c1csc(CC2Cn3cnnc3CN2)c1 | 264.354 | 69.4025 | 1.16184 | 6 | 2 |
C[C@@H](NCc1cc(C(F)(F)F)ccn1)C(=N)NO | 2,045,428,013 | MEVRBPQILSUQOC-ZCFIWIBFSA-N | 262.235 | 1.535 | 0 | 10 | CDAE | null | C[C@@H](NCc1cc(C(F)(F)F)ccn1)C(=N)NO | true | CCC(C)C(C)CCC1CCCC(C(C)(C)C)C1 | c1ccncc1 | 262.235 | 58.1896 | 1.53457 | 4 | 4 |
Cn1ncc(Cl)c1C(=O)[C@]1(O)CCCOCC1 | 1,943,268,706 | AJHDHMXMXNBXKW-NSHDSACASA-N | 258.705 | 1.188 | 0 | 10 | CDAE | null | Cn1ncc(Cl)c1C(=O)[C@]1(O)CCCOCC1 | true | CC1CCC(C)C1C(C)C1(C)CCCCCC1 | O=C(c1ccn[nH]1)C1CCCOCC1 | 258.705 | 62.1683 | 1.1878 | 5 | 1 |
CCn1ncc(CN2C[C@H](C)[C@@H](NC)C[C@@H]2C)n1 | 2,052,323,157 | OKKHJCFGLLQSQU-GVXVVHGQSA-N | 251.378 | 1.116 | 0 | 10 | CDAE | null | CCn1ncc(CN2C[C@H](C)[C@@H](NC)C[C@@H]2C)n1 | true | CCC1CCC(CC2CC(C)C(CC)CC2C)C1 | c1n[nH]nc1CN1CCCCC1 | 251.378 | 72.1967 | 1.1163 | 5 | 1 |
C[C@@H]1C[C@H]1CCCC[S@](=N)(=O)CC(=O)N(C)C | 2,247,166,350 | PGRAAWRHBWUGMQ-AGKHESDQSA-N | 260.403 | 1.948 | 0 | 10 | CDAE | null | C[C@@H]1C[C@H]1CCCC[S@](=N)(=O)CC(=O)N(C)C | true | CC(C)C(C)CC(C)(C)CCCCC1CC1C | C1CC1 | 260.403 | 70.4121 | 1.94767 | 3 | 1 |
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