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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CCc1cnn(CCN(C)[C@@H](C)[C@@H](CC)NC)c1 | 2,324,493,264 | WAZRIVQSMSVIKT-GXTWGEPZSA-N | 252.406 | 1.764 | 0 | 10 | CDAE | null | CCc1cnn(CCN(C)[C@@H](C)[C@@H](CC)NC)c1 | true | CCC1CCC(CCC(C)C(C)C(CC)CC)C1 | c1cn[nH]c1 | 252.406 | 76.8357 | 1.7638 | 4 | 1 |
Cc1nc(Cl)c(N)c(N[C@H]2CCn3nccc3C2)n1 | 2,121,873,101 | BCNIDYXCEKHMJW-QMMMGPOBSA-N | 278.747 | 1.644 | 0 | 10 | CDAE | null | Cc1nc(Cl)c(N)c(N[C@H]2CCn3nccc3C2)n1 | true | CC1CC(C)C(C)C(CC2CCC3CCCC3C2)C1 | c1cc(NC2CCn3nccc3C2)ncn1 | 278.747 | 74.1501 | 1.64402 | 6 | 2 |
CCN(CC)Cc1noc([C@H]2CNCC23CCC3)n1 | 2,089,104,214 | QQWMTKHTCSDVAK-LLVKDONJSA-N | 264.373 | 1.769 | 0 | 10 | CDAE | null | CCN(CC)Cc1noc([C@H]2CNCC23CCC3)n1 | true | CCC(CC)CC1CCC(C2CCCC23CCC3)C1 | c1noc(C2CNCC23CCC3)n1 | 264.373 | 72.8177 | 1.7685 | 5 | 1 |
CN(CC1CC2(CSC2)C1)C(=O)[C@@H]1COCC(C)(C)N1 | 2,168,287,516 | MTHAAOCYXQLIKV-LBPRGKRZSA-N | 298.452 | 1.355 | 0 | 10 | CDAE | null | CN(CC1CC2(CSC2)C1)C(=O)[C@@H]1COCC(C)(C)N1 | true | CC(CC1CC2(CCC2)C1)C(C)C1CCCC(C)(C)C1 | O=C(NCC1CC2(CSC2)C1)C1COCCN1 | 298.452 | 81.9407 | 1.355 | 4 | 1 |
C[C@H]1C[C@H](N2C[C@H]3CC[C@H]2[C@H](O)C3)C[C@@H](C)S1(=O)=O | 2,352,672,819 | ONFKUPYCFZARNH-WHCZJHEKSA-N | 287.425 | 1.186 | 0 | 10 | CDAE | null | C[C@@H]1C[C@@H](N2C[C@H]3CC[C@H]2[C@H](O)C3)C[C@H](C)S1(=O)=O | false | CC1CC2CCC1C(C1CC(C)C(C)(C)C(C)C1)C2 | O=S1(=O)CCC(N2CC3CCC2CC3)CC1 | 287.425 | 74.7076 | 1.1858 | 4 | 1 |
CCCN[C@@H](c1ccnc(C)n1)[C@@]1(O)C[C@@H]2C[C@@H]2C1 | 2,127,899,595 | SIFBHOFPZGIOBE-MYZSUADSSA-N | 261.369 | 1.987 | 0 | 10 | CDAE | null | CCCN[C@@H](c1ccnc(C)n1)[C@]1(O)C[C@H]2C[C@H]2C1 | false | CCCCC(C1CCCC(C)C1)C1(C)CC2CC2C1 | c1cc(CC2CC3CC3C2)ncn1 | 261.369 | 73.5845 | 1.98672 | 4 | 2 |
Cn1cc(C(=O)NC[C@H]2CCCC3(CCC3)[C@@H]2O)cn1 | 1,924,805,633 | QOYAPGZMLYEPDA-DGCLKSJQSA-N | 277.368 | 1.481 | 0 | 10 | CDAE | null | Cn1cc(C(=O)NC[C@H]2CCCC3(CCC3)[C@@H]2O)cn1 | true | CC1CCC(C(C)CCC2CCCC3(CCC3)C2C)C1 | O=C(NCC1CCCC2(CCC2)C1)c1cn[nH]c1 | 277.368 | 75.173 | 1.4812 | 4 | 2 |
COC(=O)C1(N)CC(COCc2nc3c(s2)CCC3)C1 | 2,151,185,331 | YGWWNEGHQHKSKI-UHFFFAOYSA-N | 296.392 | 1.429 | 0 | 10 | CDAE | null | COC(=O)C1(N)CC(COCc2nc3c(s2)CCC3)C1 | true | CCC(C)C1(C)CC(CCCC2CC3CCCC3C2)C1 | C1Cc2nc(COCC3CCC3)sc2C1 | 296.392 | 75.4534 | 1.4289 | 6 | 1 |
C[S@](=O)C1(CNC[C@H]2C[C@@H]3COC[C@H](C2)C3)CCC1 | 2,141,895,037 | FBIOFBLLOUOHLZ-PJHJGJPPSA-N | 285.453 | 1.94 | 0 | 10 | CDAE | null | C[S@](=O)C1(CNC[C@@H]2C[C@H]3COC[C@@H](C2)C3)CCC1 | false | CC(C)C1(CCCC2CC3CCCC(C3)C2)CCC1 | C1CC(CNCC2CC3COCC(C2)C3)C1 | 285.453 | 78.6581 | 1.9399 | 3 | 1 |
CC(C)(C)OC(=O)N1CCC2(CC1)CC(NCC(N)=O)C2 | 1,917,631,309 | WBAHDUFCDDGNSN-UHFFFAOYSA-N | 297.399 | 1.241 | 0 | 10 | CDAE | null | CC(C)(C)OC(=O)N1CCC2(CC1)CC(NCC(N)=O)C2 | true | CC(C)CCC1CC2(CCC(C(C)CC(C)(C)C)CC2)C1 | C1CC2(C1)CCNCC2 | 297.399 | 79.6931 | 1.241 | 4 | 2 |
N[C@@H]1CC[C@]2(CCO2)C[C@@H]1S(=O)(=O)CC1=CCCCC1 | 2,281,209,158 | ATPSFLDNGRTDKM-ILXRZTDVSA-N | 299.436 | 1.941 | 0 | 10 | CDAE | null | N[C@@H]1CC[C@]2(CCO2)C[C@@H]1S(=O)(=O)CC1=CCCCC1 | true | CC1CCC2(CCC2)CC1C(C)(C)CC1CCCCC1 | O=S(=O)(CC1=CCCCC1)C1CCCC2(CCO2)C1 | 299.436 | 79.2522 | 1.9405 | 4 | 1 |
CC1(C)OCCO[C@@H]1[C@H]1CCC[C@@H](CNC2CC2)O1 | 1,889,142,118 | RMCSFLCBYHTZDS-BFHYXJOUSA-N | 269.385 | 1.87 | 0 | 10 | CDAE | null | CC1(C)OCCO[C@@H]1[C@H]1CCC[C@@H](CNC2CC2)O1 | true | CC1(C)CCCCC1C1CCCC(CCC2CC2)C1 | C1CC(CNC2CC2)OC(C2COCCO2)C1 | 269.385 | 73.3077 | 1.8701 | 4 | 1 |
CC1(C)[C@H](NS(=O)(=O)[C@H]2CC[C@H](CO)C2)C1(F)F | 2,036,235,101 | CFXBPUNGUBPXSG-CIUDSAMLSA-N | 283.34 | 1.111 | 0 | 10 | CDAE | null | CC1(C)[C@H](NS(=O)(=O)[C@H]2CC[C@H](CO)C2)C1(F)F | true | CCC1CCC(C(C)(C)CC2C(C)(C)C2(C)C)C1 | O=S(=O)(NC1CC1)C1CCCC1 | 283.34 | 62.7863 | 1.1105 | 3 | 2 |
FC(F)COCCn1cnc(C2CCNCC2)n1 | 2,328,177,195 | IEYVZIFHDBQRIN-UHFFFAOYSA-N | 260.288 | 1.027 | 0 | 10 | CDAE | null | FC(F)COCCn1cnc(C2CCNCC2)n1 | true | CC(C)CCCCC1CCC(C2CCCCC2)C1 | c1nc(C2CCNCC2)n[nH]1 | 260.288 | 61.6897 | 1.0268 | 5 | 1 |
CC[C@H]1C[C@@H]1CCNCCOC1CCS(=O)(=O)CC1 | 1,875,943,985 | VLAVQPMIKKBNLZ-STQMWFEESA-N | 289.441 | 1.606 | 0 | 10 | CDAE | null | CC[C@H]1C[C@@H]1CCNCCOC1CCS(=O)(=O)CC1 | true | CCC1CC1CCCCCCC1CCC(C)(C)CC1 | O=S1(=O)CCC(OCCNCCC2CC2)CC1 | 289.441 | 77.0025 | 1.606 | 4 | 1 |
CN[C@@H](C[C@]12CCC[C@H]1CS(=O)(=O)C2)C(C)(C)NC | 2,332,973,863 | AJTLRVUWNFUNLN-OBJOEFQTSA-N | 288.457 | 1.177 | 0 | 10 | CDAE | null | CN[C@@H](C[C@]12CCC[C@H]1CS(=O)(=O)C2)C(C)(C)NC | true | CCC(CC12CCCC1CC(C)(C)C2)C(C)(C)CC | O=S1(=O)CC2CCCC2C1 | 288.457 | 79.0312 | 1.1774 | 4 | 2 |
CCC(CC)(CN)c1nc([C@](C)(COC)OC)no1 | 1,895,216,341 | UZMKPKPTXPFRND-LBPRGKRZSA-N | 271.361 | 1.594 | 0 | 10 | CDAE | null | CCC(CC)(CN)c1nc([C@](C)(COC)OC)no1 | true | CCCC(C)(CC)C1CCC(C(CC)(CC)CC)C1 | c1ncon1 | 271.361 | 71.8494 | 1.5941 | 6 | 1 |
COc1ccc(CO)c(N2CC=CC23CCOCC3)n1 | 2,239,835,836 | UDXJRUONQXEHLF-UHFFFAOYSA-N | 276.336 | 1.508 | 0 | 10 | CDAE | null | COc1ccc(CO)c(N2CC=CC23CCOCC3)n1 | true | CCC1CCC(CC)C(C2CCCC23CCCCC3)C1 | C1=CC2(CCOCC2)N(c2ccccn2)C1 | 276.336 | 75.9818 | 1.5079 | 5 | 1 |
COCCC[C@H](NN)c1nnc(C2CCOCC2)s1 | 2,140,088,156 | AKKTWPAAWDMOGW-JTQLQIEISA-N | 286.401 | 1.363 | 0 | 10 | CDAE | null | COCCC[C@H](NN)c1nnc(C2CCOCC2)s1 | true | CCCCCC(CC)C1CCC(C2CCCCC2)C1 | c1nnc(C2CCOCC2)s1 | 286.401 | 73.8771 | 1.3631 | 7 | 2 |
CC1CCN(C2CN([C@@H]3CCCC(F)(F)[C@@H]3O)C2)CC1 | 2,188,377,966 | HUFQXPCOUGBTRQ-ZIAGYGMSSA-N | 288.382 | 1.951 | 0 | 10 | CDAE | null | CC1CCN(C2CN([C@@H]3CCCC(F)(F)[C@@H]3O)C2)CC1 | true | CC1CCC(C2CC(C3CCCC(C)(C)C3C)C2)CC1 | C1CCC(N2CC(N3CCCCC3)C2)CC1 | 288.382 | 73.9248 | 1.9512 | 3 | 1 |
COC1(C(F)(F)CNC[C@](C)(N)C(F)F)CCC1 | 1,912,716,364 | CDFOYJPSMGLTQC-VIFPVBQESA-N | 272.286 | 1.763 | 0 | 10 | CDAE | null | COC1(C(F)(F)CNC[C@](C)(N)C(F)F)CCC1 | true | CCC1(C(C)(C)CCCC(C)(C)C(C)C)CCC1 | C1CCC1 | 272.286 | 60.0041 | 1.7629 | 3 | 2 |
C[C@@H]1[C@H](CNC2(C(=O)O)CCC3(CC2)C[C@@H]3N)[C@@H]1C | 2,350,917,975 | DLDBASPNDHWJQV-GULXMPTCSA-N | 266.385 | 1.593 | 0 | 10 | CDAE | null | C[C@@H]1[C@H](C)[C@@H]1CNC1(C(=O)O)CCC2(CC1)C[C@@H]2N | false | CC1C(C)C1CCC1(C(C)C)CCC2(CC1)CC2C | C1CC1CNC1CCC2(CC1)CC2 | 266.385 | 73.6809 | 1.5928 | 3 | 3 |
CCn1cnc(C(=O)c2cnn([C@@H]3CCCNC3)c2)c1 | 2,205,316,433 | PZXYNJXVSXOBGT-GFCCVEGCSA-N | 273.34 | 1.255 | 0 | 10 | CDAE | null | CCn1cnc(C(=O)c2cnn([C@@H]3CCCNC3)c2)c1 | true | CCC1CCC(C(C)C2CCC(C3CCCCC3)C2)C1 | O=C(c1cnn(C2CCCNC2)c1)c1c[nH]cn1 | 273.34 | 74.7012 | 1.255 | 6 | 1 |
N[C@@H](c1ccn(C(F)(F)F)n1)[C@@H](C(=O)O)C1CC1 | 2,318,100,869 | GTEDGTOSSHQEFQ-YUMQZZPRSA-N | 263.219 | 1.47 | 0 | 10 | CDAE | null | N[C@@H](c1ccn(C(F)(F)F)n1)[C@@H](C(=O)O)C1CC1 | true | CC(C)C(C1CC1)C(C)C1CCC(C(C)(C)C)C1 | c1cc(CCC2CC2)n[nH]1 | 263.219 | 54.3032 | 1.47 | 4 | 2 |
CN(CCc1cccs1)C[C@@H]1COC[C@@H]1CO | 2,300,858,360 | HKDDHABPFQLDOO-NEPJUHHUSA-N | 255.383 | 1.477 | 0 | 10 | CDAE | null | CN(CCc1cccs1)C[C@@H]1COC[C@@H]1CO | true | CCC1CCCC1CC(C)CCC1CCCC1 | c1csc(CCNCC2CCOC2)c1 | 255.383 | 70.4048 | 1.4773 | 4 | 1 |
CCOC(=O)[C@@H]1CC[C@@H]1C(=O)OCCC[C@@H](C)O | 923,240,006 | HOJVKEURDQMMNQ-MXWKQRLJSA-N | 258.314 | 1.28 | 0 | 10 | CDAE | null | CCOC(=O)[C@@H]1CC[C@@H]1C(=O)OCCC[C@@H](C)O | true | CCCC(C)C1CCC1C(C)CCCCC(C)C | C1CCC1 | 258.314 | 64.7208 | 1.2799 | 5 | 1 |
CN[C@H](C(=O)OC)[C@H](C)N(C)C[C@H]1C[C@H]1C1CCCC1 | 2,200,267,483 | PRVFEQOVOXNSKU-ATGSNQNLSA-N | 282.428 | 1.894 | 0 | 10 | CDAE | null | CN[C@H](C(=O)OC)[C@H](C)N(C)C[C@H]1C[C@H]1C1CCCC1 | true | CCC(C)C(CC)C(C)C(C)CC1CC1C1CCCC1 | C1CCC(C2CC2)C1 | 282.428 | 80.5107 | 1.894 | 4 | 1 |
CNCc1cc(S(=O)(=O)N[C@@H]2[C@H]3C[C@@H]3[C@H]3C[C@@H]23)cs1 | 2,110,309,530 | PBSRNWRHYBADTI-KVSVUVNWSA-N | 298.433 | 1.4 | 0 | 10 | CDAE | null | CNCc1cc(S(=O)(=O)N[C@H]2[C@@H]3C[C@@H]3[C@H]3C[C@@H]32)cs1 | false | CCCC1CCC(C(C)(C)CC2C3CC3C3CC32)C1 | O=S(=O)(NC1C2CC2C2CC21)c1ccsc1 | 298.433 | 74.3862 | 1.4002 | 4 | 2 |
O=C1CC[C@H](CSCCOC(=O)c2ccc[nH]2)CN1 | 1,856,729,689 | KJAFCQNXFIGLKL-JTQLQIEISA-N | 282.365 | 1.431 | 0 | 10 | CDAE | null | O=C1CC[C@H](CSCCOC(=O)c2ccc[nH]2)CN1 | true | CC1CCC(CCCCCC(C)C2CCCC2)CC1 | O=C1CCC(CSCCOC(=O)c2ccc[nH]2)CN1 | 282.365 | 74.1339 | 1.4309 | 4 | 2 |
CO[C@H]1CCCC[C@H]1N(C)C(=O)CCC1CC(N)C1 | 2,095,257,757 | YPHJNLHINHFDMM-PQAZSJQKSA-N | 268.401 | 1.92 | 0 | 10 | CDAE | null | CO[C@H]1CCCC[C@H]1N(C)C(=O)CCC1CC(N)C1 | true | CCC1CCCCC1C(C)C(C)CCC1CC(C)C1 | O=C(CCC1CCC1)NC1CCCCC1 | 268.401 | 75.7564 | 1.9199 | 3 | 1 |
CCN1CCO[C@H](CN2CCC[C@@H](CNC(C)C)C2)C1 | 219,561,951 | NRIRCLJETIFZLX-HOTGVXAUSA-N | 283.46 | 1.417 | 0 | 10 | CDAE | null | CCN1CCO[C@H](CN2CCC[C@@H](CNC(C)C)C2)C1 | true | CCC1CCCC(CC2CCCC(CCC(C)C)C2)C1 | C1CCN(CC2CNCCO2)CC1 | 283.46 | 84.1567 | 1.4171 | 4 | 1 |
CC1(C)CO[C@H](CNC[C@H](C(=N)NO)C(F)(F)F)C1 | 717,372,013 | UIVOJCCDOYFMAD-JGVFFNPUSA-N | 283.294 | 1.526 | 0 | 10 | CDAE | null | CC1(C)CO[C@H](CNC[C@H](C(=N)NO)C(F)(F)F)C1 | true | CCC(C)C(CCCC1CCC(C)(C)C1)C(C)(C)C | C1CCOC1 | 283.294 | 63.2016 | 1.52567 | 4 | 4 |
Cc1nc(Cl)ccc1CC(=O)NC(C)(C)CCO | 272,254,717 | ZUVFDRUCUVHSDM-UHFFFAOYSA-N | 270.76 | 1.863 | 0 | 10 | CDAE | null | Cc1nc(Cl)ccc1CC(=O)NC(C)(C)CCO | true | CCCC(C)(C)CC(C)CC1CCC(C)CC1C | c1ccncc1 | 270.76 | 71.6125 | 1.86312 | 3 | 2 |
CCO[C@]1(CN(C)c2ncnc(F)c2F)CCOC1 | 2,139,877,490 | DJOQMIDPQUMOIO-LBPRGKRZSA-N | 273.283 | 1.387 | 0 | 10 | CDAE | null | CCO[C@]1(CN(C)c2ncnc(F)c2F)CCOC1 | true | CCCC1(CC(C)C2CCCC(C)C2C)CCCC1 | c1cc(NCC2CCOC2)ncn1 | 273.283 | 65.011 | 1.3866 | 5 | 0 |
C[P@@]1(=O)C[C@@H](N)[C@H](OC[C@H]2C[C@H]3COC[C@H](C3)C2)C1 | 2,333,329,864 | CKUSEHVGPYHSIX-QAQXBIRCSA-N | 287.34 | 1.768 | 0 | 10 | CDAE | null | C[P@@]1(=O)C[C@@H](N)[C@H](OC[C@@H]2C[C@@H]3COC[C@@H](C3)C2)C1 | false | CC1CC(C)(C)CC1CCC1CC2CCCC(C2)C1 | O=[PH]1CCC(OCC2CC3COCC(C3)C2)C1 | 287.34 | 76.1199 | 1.7681 | 4 | 1 |
CO[C@@H]1CC[C@H](CNCC2(CO)CCOCC2)C1 | 2,054,454,002 | BLOSRSGNIABVJH-QWHCGFSZSA-N | 257.374 | 1.18 | 0 | 10 | CDAE | null | CO[C@@H]1CC[C@H](CNCC2(CO)CCOCC2)C1 | true | CCC1CCC(CCCC2(CC)CCCCC2)C1 | C1CCC(CNCC2CCOCC2)C1 | 257.374 | 70.5795 | 1.1802 | 4 | 2 |
C1C[C@H]([C@@H]2CCOC2)CN(CC2C[C@@H]3CNC[C@H]3C2)C1 | 2,171,586,718 | WLKJFTMNUMMYGU-YLFCFFPRSA-N | 278.44 | 1.981 | 0 | 10 | CDAE | null | C1C[C@H]([C@@H]2CCOC2)CN(CC2C[C@@H]3CNC[C@H]3C2)C1 | true | C1CCC(C2CCCC(CC3CC4CCCC4C3)C2)C1 | C1CC(C2CCOC2)CN(CC2CC3CNCC3C2)C1 | 278.44 | 80.6637 | 1.9805 | 3 | 1 |
C[C@]1(C(=O)N2[C@H](C(=O)O)CCC23CCC3)CCOC1 | 2,140,806,000 | SGEPSLKFUQWNDW-GWCFXTLKSA-N | 267.325 | 1.411 | 0 | 10 | CDAE | null | C[C@]1(C(=O)N2[C@H](C(=O)O)CCC23CCC3)CCOC1 | true | CC(C)C1CCC2(CCC2)C1C(C)C1(C)CCCC1 | O=C(C1CCOC1)N1CCCC12CCC2 | 267.325 | 67.6288 | 1.4113 | 3 | 1 |
CCN(Cc1ncnn1CC(C)C)[C@@H](C)CN(C)C | 1,883,791,810 | MQQNTCSLZNVLIZ-ZDUSSCGKSA-N | 267.421 | 1.706 | 0 | 10 | CDAE | null | CCN(Cc1ncnn1CC(C)C)[C@@H](C)CN(C)C | true | CCC(CC1CCCC1CC(C)C)C(C)CC(C)C | c1nc[nH]n1 | 267.421 | 78.96 | 1.7061 | 5 | 0 |
CN1CC2CC1(c1nc(O)c3c(n1)CCSCC3)C2 | 2,125,248,311 | RQSBVEDSHZXYKV-UHFFFAOYSA-N | 277.393 | 1.565 | 0 | 10 | CDAE | null | CN1CC2CC1(c1nc(O)c3c(n1)CCSCC3)C2 | true | CC1CC(C23CC(CC2C)C3)CC2CCCCCC12 | c1nc(C23CC(CN2)C3)nc2c1CCSCC2 | 277.393 | 75.4618 | 1.5647 | 5 | 1 |
CCCn1ccnc1CN(C)C[C@@H]1CNCC(C)(C)O1 | 1,926,485,917 | YLAFQPUQBTYOMT-ZDUSSCGKSA-N | 280.416 | 1.492 | 0 | 10 | CDAE | null | CCCn1ccnc1CN(C)C[C@@H]1CNCC(C)(C)O1 | true | CCCC1CCCC1CC(C)CC1CCCC(C)(C)C1 | c1c[nH]c(CNCC2CNCCO2)n1 | 280.416 | 80.6737 | 1.4919 | 5 | 1 |
CC1(C)C[C@](OCC(=O)O)(c2ncco2)CCN1 | 2,262,201,766 | DMZYKJVLIXTSHL-LBPRGKRZSA-N | 254.286 | 1.133 | 0 | 10 | CDAE | null | CC1(C)C[C@](OCC(=O)O)(c2ncco2)CCN1 | true | CC(C)CCC1(C2CCCC2)CCCC(C)(C)C1 | c1coc(C2CCNCC2)n1 | 254.286 | 63.0845 | 1.1331 | 5 | 2 |
CCOC(=O)[C@@H](CC)OC(=O)/C=C\c1ccncn1 | 1,520,083,017 | GBLOCWLLFOSDRK-ISALQUGTSA-N | 264.281 | 1.375 | 0 | 10 | CDAE | null | CCOC(=O)[C@@H](CC)OC(=O)/C=C\c1ccncn1 | true | CCCC(C)C(CC)CC(C)CCC1CCCCC1 | c1cncnc1 | 264.281 | 67.87 | 1.3747 | 6 | 0 |
Cn1ncc2ccc(N3CC4(CCCNC4)C3)nc21 | 2,226,414,044 | KQYHPAYJICNESN-UHFFFAOYSA-N | 257.341 | 1.158 | 0 | 10 | CDAE | null | Cn1ncc2ccc(N3CC4(CCCNC4)C3)nc21 | true | CC1CCC2CCC(C3CC4(CCCCC4)C3)CC12 | c1cc2cn[nH]c2nc1N1CC2(CCCNC2)C1 | 257.341 | 75.2587 | 1.1581 | 5 | 1 |
CCN1CCN(c2cc(CNC)ncc2Cl)C[C@H]1C | 2,336,318,370 | OOHMVESHDHUMQZ-LLVKDONJSA-N | 282.819 | 1.985 | 0 | 10 | CDAE | null | CCN1CCN(c2cc(CNC)ncc2Cl)C[C@H]1C | true | CCCC1CCC(C)C(C2CCC(CC)C(C)C2)C1 | c1cc(N2CCNCC2)ccn1 | 282.819 | 80.9327 | 1.9848 | 4 | 1 |
CCCN1C[C@H](O)[C@@H](N(C)[C@@H]2CC[C@@H](CC)C2)C1 | 2,085,258,053 | YAGZXOJAABCUSI-KBXIAJHMSA-N | 254.418 | 1.952 | 0 | 10 | CDAE | null | CCCN1C[C@H](O)[C@@H](N(C)[C@@H]2CC[C@@H](CC)C2)C1 | true | CCCC1CC(C)C(C(C)C2CCC(CC)C2)C1 | C1CCC(NC2CCNC2)C1 | 254.418 | 75.7088 | 1.952 | 3 | 1 |
CCCc1ncc[nH]c1=N[C@H](C(=O)O)[C@H]1C[C@@H]2C[C@@H]2C1 | 2,172,167,546 | HRZQGKHIHZAEEO-NOHGZBONSA-N | 275.352 | 1.762 | 0 | 10 | CDAE | null | CCCc1ncc[nH]c1=N[C@H](C(=O)O)[C@@H]1C[C@H]2C[C@H]2C1 | false | CCCC1CCCCC1CC(C(C)C)C1CC2CC2C1 | c1c[nH]c(=NCC2CC3CC3C2)cn1 | 275.352 | 73.8905 | 1.7622 | 3 | 2 |
CCCC1(O)CN([C@@]2(C(=O)O)CSC[C@H]2C)C1 | 2,305,417,813 | CSURJBKLRNWGPZ-SKDRFNHKSA-N | 259.371 | 1.04 | 0 | 10 | CDAE | null | CCCC1(O)CN([C@@]2(C(=O)O)CSC[C@H]2C)C1 | true | CCCC1(C)CC(C2(C(C)C)CCCC2C)C1 | C1CN(C2CCSC2)C1 | 259.371 | 68.2866 | 1.0395 | 4 | 2 |
COCC(C)(C)N(C)C1(C(=O)O)CC(C(F)F)C1 | 2,324,419,135 | CGFWPGQSRNVPNJ-UHFFFAOYSA-N | 265.3 | 1.842 | 0 | 10 | CDAE | null | COCC(C)(C)N(C)C1(C(=O)O)CC(C(F)F)C1 | true | CCCC(C)(C)C(C)C1(C(C)C)CC(C(C)C)C1 | C1CCC1 | 265.3 | 62.8128 | 1.8417 | 3 | 1 |
C[C@@H]1C[C@]1(C)CN(C)[C@@](C)(C(=O)O)c1ccnn1C | 2,346,615,791 | UBBWCQODGQSKOF-LERXQTSPSA-N | 265.357 | 1.698 | 0 | 10 | CDAE | null | C[C@@H]1C[C@]1(C)CN(C)[C@@](C)(C(=O)O)c1ccnn1C | true | CC1CCCC1C(C)(C(C)C)C(C)CC1(C)CC1C | c1cc(CNCC2CC2)[nH]n1 | 265.357 | 72.7138 | 1.6978 | 4 | 1 |
CCn1ccnc1[C@]1(OCCCN)C[C@H]2C[C@H]1CC2=O | 2,294,265,016 | YIWJUQLUZXAROR-XUJVJEKNSA-N | 277.368 | 1.463 | 0 | 10 | CDAE | null | CCn1ccnc1[C@]1(OCCCN)C[C@H]2C[C@H]1CC2=O | true | CCCCCC1(C2CCCC2CC)CC2CC1CC2C | O=C1CC2CC1CC2c1ncc[nH]1 | 277.368 | 75.0404 | 1.4627 | 5 | 1 |
CN(CC12CCCN1CCC2)C(=O)[C@@H]1[C@@H]2CCCN[C@@H]21 | 2,154,957,700 | CCJNTPYMRGOPHK-MJBXVCDLSA-N | 277.412 | 1.071 | 0 | 10 | CDAE | null | CN(CC12CCCN1CCC2)C(=O)[C@@H]1[C@@H]2CCCN[C@@H]21 | true | CC(CC12CCCC1CCC2)C(C)C1C2CCCCC21 | O=C(NCC12CCCN1CCC2)C1C2CCCNC21 | 277.412 | 78.4137 | 1.0712 | 3 | 1 |
CCC[C@@H]1CC[C@@H](N)[C@H](N(C)Cc2cn(C)nn2)C1 | 701,838,452 | NRXJMNKFGRMXDH-MRVWCRGKSA-N | 265.405 | 1.543 | 0 | 10 | CDAE | null | CCC[C@@H]1CC[C@@H](N)[C@H](N(C)Cc2cn(C)nn2)C1 | true | CCCC1CCC(C)C(C(C)CC2CCC(C)C2)C1 | c1[nH]nnc1CNC1CCCCC1 | 265.405 | 76.4824 | 1.543 | 5 | 1 |
NCc1cccc([C@@H](O)C2CCS(=O)(=O)CC2)c1 | 259,209,663 | FWTQXUGKRFNLNC-ZDUSSCGKSA-N | 269.366 | 1.004 | 0 | 10 | CDAE | null | NCc1cccc([C@@H](O)C2CCS(=O)(=O)CC2)c1 | true | CCC1CCCC(C(C)C2CCC(C)(C)CC2)C1 | O=S1(=O)CCC(Cc2ccccc2)CC1 | 269.366 | 70.671 | 1.0035 | 4 | 2 |
CO[C@H]1C[C@H]([C@H](NN)C2CC3(CCOC3)C2)C[C@H]1OC | 2,187,300,003 | GPMKAEPLSLNTOK-SMCDYZDVSA-N | 284.4 | 1.075 | 0 | 10 | CDAE | null | CO[C@H]1C[C@H]([C@H](NN)C2CC3(CCOC3)C2)C[C@H]1OC | true | CCC1CC(C(CC)C2CC3(CCCC3)C2)CC1CC | C1CCC(CC2CC3(CCOC3)C2)C1 | 284.4 | 76.0221 | 1.075 | 5 | 2 |
COc1cc([C@@]2(O)CCCC3(OCCO3)C2(C)C)ncn1 | 2,052,844,417 | PMBPHDHBAKJGNS-AWEZNQCLSA-N | 294.351 | 1.626 | 0 | 10 | CDAE | null | COc1cc([C@@]2(O)CCCC3(OCCO3)C2(C)C)ncn1 | true | CCC1CCCC(C2(C)CCCC3(CCCC3)C2(C)C)C1 | c1cc(C2CCCC3(C2)OCCO3)ncn1 | 294.351 | 74.7478 | 1.626 | 6 | 1 |
COCCO[C@@H]1CCN(C[C@H](N)C(C)(C)C(F)F)C1 | 1,878,205,789 | FATRZMFYNFDSDZ-MNOVXSKESA-N | 280.359 | 1.342 | 0 | 10 | CDAE | null | COCCO[C@@H]1CCN(C[C@H](N)C(C)(C)C(F)F)C1 | true | CCCCCC1CCC(CC(C)C(C)(C)C(C)C)C1 | C1CCNC1 | 280.359 | 70.4334 | 1.3423 | 4 | 1 |
CCn1nc(C)c(CNCC(C)C)c1N1CC(C)(O)C1 | 2,281,312,450 | YLUZBAOZIGWHSI-UHFFFAOYSA-N | 280.416 | 1.528 | 0 | 10 | CDAE | null | CCn1nc(C)c(CNCC(C)C)c1N1CC(C)(O)C1 | true | CCC1CC(C)C(CCCC(C)C)C1C1CC(C)(C)C1 | c1cc(N2CCC2)[nH]n1 | 280.416 | 82.0195 | 1.52802 | 5 | 2 |
Nc1cnc(C2CCC2)nc1OC[C@@H]1[C@@H]2CCNC[C@H]21 | 2,286,653,989 | ASFGHKBVNFYBRN-IJLUTSLNSA-N | 274.368 | 1.561 | 0 | 10 | CDAE | null | Nc1cnc(C2CCC2)nc1OC[C@@H]1[C@@H]2CCNC[C@H]21 | true | CC1CCC(C2CCC2)CC1CCC1C2CCCCC21 | c1cc(OCC2C3CCNCC32)nc(C2CCC2)n1 | 274.368 | 76.4881 | 1.5606 | 5 | 2 |
CCO[C@]1(CN(C)[C@@H]2CNC[C@@H](C)C2)CCOC1 | 2,067,886,763 | VHSCJMSTAGOBDG-IHRRRGAJSA-N | 256.39 | 1.112 | 0 | 10 | CDAE | null | CCO[C@]1(CN(C)[C@@H]2CNC[C@@H](C)C2)CCOC1 | true | CCCC1(CC(C)C2CCCC(C)C2)CCCC1 | C1CNCC(NCC2CCOC2)C1 | 256.39 | 72.8617 | 1.1118 | 4 | 1 |
CC12CN(C(=O)N3CCC3(C)C)C(C(=O)O)(C1)C2 | 706,943,067 | QCLOFSASQUZRRI-UHFFFAOYSA-N | 252.314 | 1.53 | 0 | 10 | CDAE | null | CC12CN(C(=O)N3CCC3(C)C)C(C(=O)O)(C1)C2 | true | CC(C1CCC1(C)C)C1CC2(C)CC1(C(C)C)C2 | O=C(N1CCC1)N1CC2CC1C2 | 252.314 | 65.2118 | 1.5298 | 2 | 1 |
CCCc1nnsc1C[S@](=O)CCCCN | 1,899,831,994 | MNTGCFAYHMEFER-MRXNPFEDSA-N | 261.416 | 1.478 | 0 | 10 | CDAE | null | CCCc1nnsc1C[S@](=O)CCCCN | true | CCCCCC(C)CC1CCCC1CCC | c1csnn1 | 261.416 | 68.9058 | 1.4782 | 5 | 1 |
CC(C)(O)C1CC(NC(=O)C(F)(F)[C@H]2CCOC2)C1 | 2,128,814,698 | FNLUBQRIRCUEDN-IDKOKCKLSA-N | 277.311 | 1.324 | 0 | 10 | CDAE | null | CC(C)(O)C1CC(NC(=O)C(F)(F)[C@H]2CCOC2)C1 | true | CC(CC1CC(C(C)(C)C)C1)C(C)(C)C1CCCC1 | O=C(CC1CCOC1)NC1CCC1 | 277.311 | 64.8255 | 1.3239 | 3 | 2 |
C[C@@H]1OCCO[C@H]1C(=O)Nc1cc(F)cc(CN)c1 | 2,087,397,104 | XBLYSIJDBLKFPU-QPUJVOFHSA-N | 268.288 | 1.027 | 0 | 10 | CDAE | null | C[C@@H]1OCCO[C@H]1C(=O)Nc1cc(F)cc(CN)c1 | true | CCC1CC(C)CC(CC(C)C2CCCCC2C)C1 | O=C(Nc1ccccc1)C1COCCO1 | 268.288 | 68.0751 | 1.0268 | 4 | 2 |
CCc1nc(C(=O)N2CCC[C@]3(C(=O)O)C[C@H]3C2)co1 | 2,160,611,033 | NSWRFYAFNANWDM-XPTSAGLGSA-N | 278.308 | 1.564 | 0 | 10 | CDAE | null | CCc1nc(C(=O)N2CCC[C@]3(C(=O)O)C[C@H]3C2)co1 | true | CCC1CCC(C(C)C2CCCC3(C(C)C)CC3C2)C1 | O=C(c1cocn1)N1CCCC2CC2C1 | 278.308 | 69.1943 | 1.5639 | 4 | 1 |
CN[C@H](CC[C@H]1CCCC1(F)F)c1nnn(C)n1 | 2,027,623,791 | XECIRASFIZCXLH-RKDXNWHRSA-N | 259.304 | 1.686 | 0 | 10 | CDAE | null | CN[C@H](CC[C@H]1CCCC1(F)F)c1nnn(C)n1 | true | CCC(CCC1CCCC1(C)C)C1CCC(C)C1 | C1CCC(CCCc2nn[nH]n2)C1 | 259.304 | 62.1207 | 1.6862 | 5 | 1 |
Cn1ncc(Br)c1N[C@H]1CC[C@H]2C[C@H]1CN2 | 1,977,631,734 | WODTVBTVVXSXLW-NRPADANISA-N | 285.189 | 1.735 | 0 | 10 | CDAE | null | Cn1ncc(Br)c1N[C@H]1CC[C@H]2C[C@H]1CN2 | true | CC1CCC(C)C1CC1CCC2CCC1C2 | c1cc(NC2CCC3CC2CN3)[nH]n1 | 285.189 | 67.4504 | 1.735 | 4 | 2 |
C[C@@]1([C@@H](N)c2ccc3c(n2)CCCC3)COCCO1 | 2,277,588,333 | USYONNRSBFLAHE-GJZGRUSLSA-N | 262.353 | 1.766 | 0 | 10 | CDAE | null | C[C@@]1([C@@H](N)c2ccc3c(n2)CCCC3)COCCO1 | true | CC(C1CCC2CCCCC2C1)C1(C)CCCCC1 | c1cc2c(nc1CC1COCCO1)CCCC2 | 262.353 | 72.9834 | 1.7657 | 4 | 1 |
C[C@@H]1CNCC[C@H]1C(=O)N1CCC[C@@H](CCC(=O)O)C1 | 312,929,550 | XWGLQPPCGYXGLR-FRRDWIJNSA-N | 282.384 | 1.335 | 0 | 10 | CDAE | null | C[C@@H]1CNCC[C@H]1C(=O)N1CCC[C@@H](CCC(=O)O)C1 | true | CC(C)CCC1CCCC(C(C)C2CCCCC2C)C1 | O=C(C1CCNCC1)N1CCCCC1 | 282.384 | 76.3145 | 1.3354 | 3 | 2 |
C[C@H](CN)CN1CCN(CC2(C(F)(F)F)CC2)CC1 | 2,134,711,156 | USUZMIXZLRQXBB-LLVKDONJSA-N | 279.35 | 1.541 | 0 | 10 | CDAE | null | C[C@H](CN)CN1CCN(CC2(C(F)(F)F)CC2)CC1 | true | CCC(C)CC1CCC(CC2(C(C)(C)C)CC2)CC1 | C1CN(CC2CC2)CCN1 | 279.35 | 68.8204 | 1.5413 | 3 | 1 |
C[C@@H](CCNC(=O)C1(C)CC1)NCc1nn(C)cc1Cl | 1,390,653,821 | GWVGSURUZMKUOI-JTQLQIEISA-N | 298.818 | 1.858 | 0 | 10 | CDAE | null | C[C@@H](CCNC(=O)C1(C)CC1)NCc1nn(C)cc1Cl | true | CC(CCCC(C)C1(C)CC1)CCC1CC(C)CC1C | O=C(NCCCNCc1cc[nH]n1)C1CC1 | 298.818 | 79.4874 | 1.858 | 4 | 2 |
CN(C[C@@H]1OCCOC1(C)C)C[C@]1(N)CC[C@@H]2C[C@H]21 | 2,130,409,027 | ZHAHGECLXTYERJ-GUIRCDHDSA-N | 268.401 | 1.24 | 0 | 10 | CDAE | null | CN(C[C@@H]1OCCOC1(C)C)C[C@]1(N)CC[C@@H]2C[C@H]21 | true | CC(CC1CCCCC1(C)C)CC1(C)CCC2CC21 | C1COC(CNCC2CCC3CC23)CO1 | 268.401 | 75.0174 | 1.2396 | 4 | 1 |
CC[C@H]1[C@H](O)CCN1C(=O)c1cc(Cl)c(N)nc1C | 2,273,214,226 | UIKREWZOIQFCMP-WDEREUQCSA-N | 283.759 | 1.611 | 0 | 10 | CDAE | null | CC[C@H]1[C@H](O)CCN1C(=O)c1cc(Cl)c(N)nc1C | true | CCC1C(C)CCC1C(C)C1CC(C)C(C)CC1C | O=C(c1cccnc1)N1CCCC1 | 283.759 | 74.1357 | 1.61102 | 4 | 2 |
COC[C@](OCCN)(c1ncnc(C)c1C)C1CC1 | 2,276,026,482 | QLYUCLYVWNPZCU-CQSZACIVSA-N | 265.357 | 1.32 | 0 | 10 | CDAE | null | COC[C@](OCCN)(c1ncnc(C)c1C)C1CC1 | true | CCCCC(CCC)(C1CC1)C1CCCC(C)C1C | c1cc(CC2CC2)ncn1 | 265.357 | 72.7904 | 1.32044 | 5 | 1 |
Cc1ncc(CO)c(N2CCC[C@H]([C@@H]3CCOC3)C2)n1 | 2,171,620,013 | PFBYMBZKWMPNBV-QWHCGFSZSA-N | 277.368 | 1.53 | 0 | 10 | CDAE | null | Cc1ncc(CO)c(N2CCC[C@H]([C@@H]3CCOC3)C2)n1 | true | CCC1CCC(C)CC1C1CCCC(C2CCCC2)C1 | c1cc(N2CCCC(C3CCOC3)C2)ncn1 | 277.368 | 76.5548 | 1.53022 | 5 | 1 |
CC(C)C[C@H]1CCOCCN1C[C@@H]1COCCN1 | 2,048,603,056 | PQRKPZQUWJKQQN-ZIAGYGMSSA-N | 256.39 | 1.112 | 0 | 10 | CDAE | null | CC(C)C[C@H]1CCOCCN1C[C@@H]1COCCN1 | true | CC(C)CC1CCCCCC1CC1CCCCC1 | C1COCCN(CC2COCCN2)C1 | 256.39 | 72.8617 | 1.1118 | 4 | 1 |
O=C1CC[C@H]1CS(=O)(=O)NCCCCCF | 1,984,042,230 | DNGNKVCYTLZINS-VIFPVBQESA-N | 251.323 | 1.025 | 0 | 10 | CDAE | null | O=C1CC[C@H]1CS(=O)(=O)NCCCCCF | true | CCCCCCCC(C)(C)CC1CCC1C | O=C1CCC1 | 251.323 | 59.3465 | 1.0247 | 3 | 1 |
O=C(C[C@H]1CCOC1)NC12CCC(C(=O)O)(CC1)CC2 | 404,314,159 | SHKHEKOPISAFRZ-VCANKDNSSA-N | 281.352 | 1.707 | 0 | 10 | CDAE | null | O=C(C[C@H]1CCOC1)NC12CCC(C(=O)O)(CC1)CC2 | true | CC(CC1CCCC1)CC12CCC(C(C)C)(CC1)CC2 | O=C(CC1CCOC1)NC12CCC(CC1)CC2 | 281.352 | 72.1875 | 1.7068 | 3 | 2 |
CC[C@@H](O)c1c(C)nn(CCS(=O)(=O)CC)c1C | 233,904,391 | SYFXMNYALBQHSJ-LLVKDONJSA-N | 274.386 | 1.378 | 0 | 10 | CDAE | null | CC[C@@H](O)c1c(C)nn(CCS(=O)(=O)CC)c1C | true | CCC(C)C1C(C)CC(CCC(C)(C)CC)C1C | c1cn[nH]c1 | 274.386 | 71.2796 | 1.37804 | 5 | 1 |
CC(F)(F)c1cc(CNC(=O)CCC2CNC2)no1 | 1,878,088,530 | FRISRYBZCRGNJO-UHFFFAOYSA-N | 273.283 | 1.402 | 0 | 10 | CDAE | null | CC(F)(F)c1cc(CNC(=O)CCC2CNC2)no1 | true | CC(CCC1CCC1)CCC1CCC(C(C)(C)C)C1 | O=C(CCC1CNC1)NCc1ccon1 | 273.283 | 63.5114 | 1.4021 | 4 | 2 |
COc1cc(C(=O)N[C@H]2C[C@@H]2c2ccnn2C)ccc1F | 1,852,184,635 | BQKRNZPYIUURIS-JQWIXIFHSA-N | 289.31 | 1.854 | 0 | 10 | CDAE | null | COc1cc(C(=O)N[C@H]2C[C@@H]2c2ccnn2C)ccc1F | true | CCC1CC(C(C)CC2CC2C2CCCC2C)CCC1C | O=C(NC1CC1c1ccn[nH]1)c1ccccc1 | 289.31 | 74.7722 | 1.8537 | 4 | 1 |
O=C([C@H]1CC2(CC2)CN1)N(Cc1ccncc1)C1CC1 | 2,152,457,784 | NJWPLFWRJVUCAX-CQSZACIVSA-N | 271.364 | 1.715 | 0 | 10 | CDAE | null | O=C([C@H]1CC2(CC2)CN1)N(Cc1ccncc1)C1CC1 | true | CC(C1CCC2(CC2)C1)C(CC1CCCCC1)C1CC1 | O=C(C1CC2(CC2)CN1)N(Cc1ccncc1)C1CC1 | 271.364 | 75.8837 | 1.7147 | 3 | 1 |
C[C@H]1CN(C(=O)[C@@H]2CC2(Cl)Cl)CCC1=O | 779,539,225 | WTHQETQDPWDWIR-BQBZGAKWSA-N | 250.125 | 1.618 | 0 | 10 | CDAE | null | C[C@H]1CN(C(=O)[C@@H]2CC2(Cl)Cl)CCC1=O | true | CC1CCC(C(C)C2CC2(C)C)CC1C | O=C1CCN(C(=O)C2CC2)CC1 | 250.125 | 57.912 | 1.6177 | 2 | 0 |
CN(Cc1cncn1C1CC1)[C@@H](CN)[C@@H]1CC12CC2 | 2,096,693,603 | GOUDCDKZRDPXDF-KBPBESRZSA-N | 260.385 | 1.777 | 0 | 10 | CDAE | null | CN(Cc1cncn1C1CC1)[C@@H](CN)[C@@H]1CC12CC2 | true | CCC(C(C)CC1CCCC1C1CC1)C1CC12CC2 | c1ncn(C2CC2)c1CNCC1CC12CC2 | 260.385 | 74.5814 | 1.7772 | 4 | 1 |
CCC[C@H](CNC(=O)N1CC([C@@H](C)C(=O)O)C1)OC | 381,228,743 | PGQWECVHKVTACB-MWLCHTKSSA-N | 272.345 | 1.164 | 0 | 10 | CDAE | null | CCC[C@H](CNC(=O)N1CC([C@@H](C)C(=O)O)C1)OC | true | CCCC(CC)CCC(C)C1CC(C(C)C(C)C)C1 | C1CNC1 | 272.345 | 70.9665 | 1.1636 | 3 | 2 |
CC1(C)CC(CO)(Nc2nc(C(F)(F)F)nc(=N)[nH]2)C1 | 2,163,544,049 | PFRKTSQOWNQCHS-UHFFFAOYSA-N | 291.277 | 1.266 | 0 | 10 | CDAE | null | CC1(C)CC(CO)(Nc2nc(C(F)(F)F)nc(=N)[nH]2)C1 | true | CCC1(CC2CC(C)CC(C(C)(C)C)C2)CC(C)(C)C1 | N=c1ncnc(NC2CCC2)[nH]1 | 291.277 | 63.6939 | 1.26597 | 5 | 4 |
Cc1ccn2[nH]c(=N[C@H]3CCNCC3(C)C)nc2c1 | 389,809,452 | MDYVRVKGYPTALO-NSHDSACASA-N | 259.357 | 1.26 | 0 | 10 | CDAE | null | Cc1ccn2[nH]c(=N[C@H]3CCNCC3(C)C)nc2c1 | true | CC1CCC2CC(CC3CCCCC3(C)C)CC2C1 | c1ccn2[nH]c(=NC3CCNCC3)nc2c1 | 259.357 | 74.8984 | 1.25962 | 4 | 2 |
COC[C@H](C)[C@@H](O)[C@H](N)c1ncnc2ccccc12 | 2,127,363,627 | NTCILFKRPUSMON-MRCXROJRSA-N | 261.325 | 1.273 | 0 | 10 | CDAE | null | COC[C@H](C)[C@@H](O)[C@H](N)c1ncnc2ccccc12 | true | CCCC(C)C(C)C(C)C1CCCC2CCCCC21 | c1ccc2ncncc2c1 | 261.325 | 73.5132 | 1.273 | 5 | 2 |
C[C@@H]1C[C@@H]1CCNC(=O)N1CCC[C@@H](C(=O)O)C1 | 2,071,488,225 | JBUQNDSCWIZKHE-OUAUKWLOSA-N | 254.33 | 1.539 | 0 | 10 | CDAE | null | C[C@@H]1C[C@@H]1CCNC(=O)N1CCC[C@@H](C(=O)O)C1 | true | CC(C)C1CCCC(C(C)CCCC2CC2C)C1 | O=C(NCCC1CC1)N1CCCCC1 | 254.33 | 67.2195 | 1.5387 | 2 | 2 |
CC(C)(O)c1ccc(N2CCC[C@H]3CNC[C@H]32)nc1 | 2,106,579,100 | DZZVDPIDXWTNQQ-WCQYABFASA-N | 261.369 | 1.497 | 0 | 10 | CDAE | null | CC(C)(O)c1ccc(N2CCC[C@H]3CNC[C@H]32)nc1 | true | CC(C)(C)C1CCC(C2CCCC3CCCC32)CC1 | c1ccc(N2CCCC3CNCC32)nc1 | 261.369 | 76.2095 | 1.4972 | 4 | 2 |
CCN[C@H](CC[C@@H](C)COC)[C@@]1(O)COC2CC1C2 | 2,130,959,635 | AOICGDRLPXLHLU-BZTHDZJNSA-N | 271.401 | 1.567 | 0 | 10 | CDAE | null | CCN[C@H](CC[C@@H](C)COC)[C@@]1(O)COC2CC1C2 | true | CCCC(C)CCC(CCC)C1(C)CCC2CC1C2 | C1CC2CC(C2)O1 | 271.401 | 75.1525 | 1.5671 | 4 | 2 |
CC(C)N(CC(=O)O)C(=O)[C@@H]1CN[C@H]2CCCC[C@@H]2C1 | 2,179,564,398 | XBOGXCBDLWBDPB-AGIUHOORSA-N | 282.384 | 1.476 | 0 | 10 | CDAE | null | CC(C)N(CC(=O)O)C(=O)[C@@H]1CN[C@H]2CCCC[C@@H]2C1 | true | CC(C)CC(C(C)C)C(C)C1CCC2CCCCC2C1 | C1CCC2NCCCC2C1 | 282.384 | 76.3405 | 1.4763 | 3 | 2 |
CO[C@@H](C)CN[C@H](C)[C@@H](C)NC(=O)OC(C)(C)C | 1,953,329,086 | TWIXBNZCMJBOQI-HBNTYKKESA-N | 260.378 | 1.913 | 0 | 10 | CDAE | null | CO[C@@H](C)CN[C@H](C)[C@@H](C)NC(=O)OC(C)(C)C | true | CCC(C)CCC(C)C(C)CC(C)CC(C)(C)C | 260.378 | 72.7674 | 1.9126 | 4 | 2 | |
FC1(F)C[C@@H]1OCCN(CC1CCOCC1)C1CNC1 | 2,160,199,110 | ZANAZISJVMIYIU-ZDUSSCGKSA-N | 290.354 | 1.111 | 0 | 10 | CDAE | null | FC1(F)C[C@@H]1OCCN(CC1CCOCC1)C1CNC1 | true | CC1(C)CC1CCCC(CC1CCCCC1)C1CCC1 | C1CC(CN(CCOC2CC2)C2CNC2)CCO1 | 290.354 | 71.0777 | 1.111 | 4 | 1 |
NC(=O)[C@@H]1CCCN1c1cc(C(=O)O)nc2ccccc12 | 109,587,268 | NZAPYAWMKIJYBO-LBPRGKRZSA-N | 285.303 | 1.387 | 0 | 10 | CDAE | null | NC(=O)[C@@H]1CCCN1c1cc(C(=O)O)nc2ccccc12 | true | CC(C)C1CC2CCCCC2C(C2CCCC2C(C)C)C1 | c1ccc2c(N3CCCC3)ccnc2c1 | 285.303 | 78.2647 | 1.3871 | 4 | 2 |
CC1(C)COC[C@@H](C(=O)NC[C@H](F)C2CCC2)N1 | 2,220,895,769 | MGPKKJJJKAPZBU-QWRGUYRKSA-N | 258.337 | 1.008 | 0 | 10 | CDAE | null | CC1(C)COC[C@@H](C(=O)NC[C@H](F)C2CCC2)N1 | true | CC(CCC(C)C1CCCC(C)(C)C1)C1CCC1 | O=C(NCCC1CCC1)C1COCCN1 | 258.337 | 67.0684 | 1.0078 | 3 | 2 |
N[C@@H]1C[C@@H]2CC[C@H](C1)[C@H]2NCc1cnn(C2CC2)c1 | 2,270,373,166 | NHJFXFSDSWNSRT-DHFHTIAQSA-N | 260.385 | 1.824 | 0 | 10 | CDAE | null | N[C@H]1C[C@H]2CC[C@@H](C1)[C@@H]2NCc1cnn(C2CC2)c1 | false | CC1CC2CCC(C1)C2CCC1CCC(C2CC2)C1 | c1nn(C2CC2)cc1CNC1C2CCCC1CC2 | 260.385 | 74.5491 | 1.8235 | 4 | 2 |
NCC[C@@H]1CCCN(C[C@H]2CC3(CCOCC3)O2)CC1 | 2,189,589,665 | PPLLKTLSWUMDOL-LSDHHAIUSA-N | 282.428 | 1.775 | 0 | 10 | CDAE | null | NCC[C@@H]1CCCN(C[C@H]2CC3(CCOCC3)O2)CC1 | true | CCCC1CCCC(CC2CC3(CCCCC3)C2)CC1 | C1CCCN(CC2CC3(CCOCC3)O2)CC1 | 282.428 | 79.7264 | 1.7754 | 4 | 1 |
CCN[C@H]1C[C@@H](C(C)C)N(Cc2csnn2)C1 | 1,941,997,526 | FGITUDMLKCBOQR-JQWIXIFHSA-N | 254.403 | 1.747 | 0 | 10 | CDAE | null | CCN[C@H]1C[C@@H](C(C)C)N(Cc2csnn2)C1 | true | CCCC1CC(CC2CCCC2)C(C(C)C)C1 | c1snnc1CN1CCCC1 | 254.403 | 71.0267 | 1.7465 | 5 | 1 |
O=C(O)c1cnc(NC(=O)[C@@H]2CCC(F)(F)C2)o1 | 2,052,682,843 | UPCRUMKNUOOWIJ-RXMQYKEDSA-N | 260.196 | 1.747 | 0 | 10 | CDAE | null | O=C(O)c1cnc(NC(=O)[C@@H]2CCC(F)(F)C2)o1 | true | CC(C)C1CCC(CC(C)C2CCC(C)(C)C2)C1 | O=C(Nc1ncco1)C1CCCC1 | 260.196 | 54.38 | 1.7467 | 4 | 2 |
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