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](N)CCCc1cn(C[C@@H]2OCCOC2(C)C)nn1 | 2,189,242,257 | NIFLBNUCYPLOBY-YPMHNXCESA-N | 282.388 | 1.142 | 0 | 10 | CDAE | null | C[C@@H](N)CCCc1cn(C[C@@H]2OCCOC2(C)C)nn1 | true | CC(C)CCCC1CCC(CC2CCCCC2(C)C)C1 | c1cn(CC2COCCO2)nn1 | 282.388 | 76.3804 | 1.142 | 6 | 1 |
C[C@H](N(C)C(=O)[C@H]1CNCC(C)(C)O1)C(C)(C)C | 1,966,864,763 | PRVSXSTWHYPXJG-WDEREUQCSA-N | 256.39 | 1.646 | 0 | 10 | CDAE | null | C[C@H](N(C)C(=O)[C@H]1CNCC(C)(C)O1)C(C)(C)C | true | CC(C1CCCC(C)(C)C1)C(C)C(C)C(C)(C)C | C1COCCN1 | 256.39 | 73.5087 | 1.6464 | 3 | 1 |
Cc1cc(CN(C)CC(=O)N2C[C@@H](C)C[C@@H](C)C2)on1 | 1,969,501,879 | HCUXQAPHHMUJPS-TXEJJXNPSA-N | 279.384 | 1.919 | 0 | 10 | CDAE | null | Cc1cc(CN(C)CC(=O)N2C[C@H](C)C[C@H](C)C2)on1 | false | CC1CCC(CC(C)CC(C)C2CC(C)CC(C)C2)C1 | O=C(CNCc1ccno1)N1CCCCC1 | 279.384 | 77.099 | 1.91932 | 4 | 0 |
N[C@H](c1sncc1Br)[C@H]1[C@@H]2CCO[C@@H]21 | 2,297,041,937 | PDDVAGSBYSJJDS-UCVXFZOQSA-N | 275.171 | 1.94 | 0 | 10 | CDAE | null | N[C@H](c1sncc1Br)[C@H]1[C@@H]2CCO[C@@H]21 | true | CC1CCCC1C(C)C1C2CCCC21 | c1cc(CC2C3CCOC32)sn1 | 275.171 | 58.0794 | 1.9403 | 4 | 1 |
CC1CC2(C1)CC(N)(CN1CCN(C)[C@@H]3CC[C@H]31)C2 | 2,273,595,188 | JBIJRMUOCIJCEU-BNCAHLNWSA-N | 263.429 | 1.672 | 0 | 10 | CDAE | null | CC1CC2(C1)CC(N)(CN1CCN(C)[C@@H]3CC[C@H]31)C2 | true | CC1CC2(C1)CC(C)(CC1CCC(C)C3CCC13)C2 | C1CC2(C1)CC(CN1CCNC3CCC31)C2 | 263.429 | 77.9964 | 1.6724 | 3 | 1 |
CC1CCC(S(=O)(=O)N[C@@H]2CC[C@H]3C[C@@]32CN)CC1 | 2,132,140,565 | ITZAXEGVZXYMNU-IYIPPKHMSA-N | 286.441 | 1.612 | 0 | 10 | CDAE | null | CC1CCC(S(=O)(=O)N[C@@H]2CC[C@H]3C[C@@]32CN)CC1 | true | CCC12CC1CCC2CC(C)(C)C1CCC(C)CC1 | O=S(=O)(NC1CCC2CC21)C1CCCCC1 | 286.441 | 76.0919 | 1.6119 | 3 | 2 |
CC[S@@](C)(=O)=N[C@@](C)(CC(C)(C)OC)C(=O)O | 2,306,438,342 | GKLWCGDECVKAIH-APPDUMDISA-N | 265.375 | 1.763 | 0 | 10 | CDAE | null | CC[S@@](C)(=O)=N[C@@](C)(CC(C)(C)OC)C(=O)O | true | CCC(C)(C)CC(C)(CC(C)(C)CC)C(C)C | 265.375 | 68.7812 | 1.7625 | 4 | 1 | |
COc1ccc(OC)c(CO[C@@H]2CNC[C@H]2F)c1 | 2,029,735,640 | FARAUQBGJDOXTH-DGCLKSJQSA-N | 255.289 | 1.53 | 0 | 10 | CDAE | null | COc1ccc(OC)c(CO[C@@H]2CNC[C@H]2F)c1 | true | CCC1CCC(CC)C(CCC2CCCC2C)C1 | c1ccc(COC2CCNC2)cc1 | 255.289 | 65.8887 | 1.5303 | 4 | 1 |
CC1(C)OC(C)(C)[C@H](CN2CC[C@H](N3CCC3)C2)[C@@H]1O | 702,316,569 | KXSQNEYGAMDNNB-MJBXVCDLSA-N | 282.428 | 1.331 | 0 | 10 | CDAE | null | CC1(C)OC(C)(C)[C@@H](O)[C@H]1CN1CC[C@H](N2CCC2)C1 | false | CC1C(CC2CCC(C3CCC3)C2)C(C)(C)CC1(C)C | C1CN(C2CCN(CC3CCOC3)C2)C1 | 282.428 | 79.7748 | 1.3309 | 4 | 1 |
Cn1cc(C(=O)NN2CCCC2)c(-c2ccco2)n1 | 854,326,505 | WVNUIPPLIKDRLQ-UHFFFAOYSA-N | 260.297 | 1.421 | 0 | 10 | CDAE | null | Cn1cc(C(=O)NN2CCCC2)c(-c2ccco2)n1 | true | CC1CC(C(C)CC2CCCC2)C(C2CCCC2)C1 | O=C(NN1CCCC1)c1c[nH]nc1-c1ccco1 | 260.297 | 69.1832 | 1.4207 | 5 | 1 |
C[C@H](N)CNC(=O)c1ccsc1C(F)(F)F | 638,209,329 | AJGRRPFRHQEKNF-YFKPBYRVSA-N | 252.261 | 1.844 | 0 | 10 | CDAE | null | C[C@H](N)CNC(=O)c1ccsc1C(F)(F)F | true | CC(C)CCC(C)C1CCCC1C(C)(C)C | c1ccsc1 | 252.261 | 55.3036 | 1.8439 | 3 | 2 |
CN(CCOc1ccccc1N)[C@@H]1CCC[C@@H]1O | 709,424,254 | QLUFMLRGILVRPS-OLZOCXBDSA-N | 250.342 | 1.493 | 0 | 10 | CDAE | null | CN(CCOc1ccccc1N)[C@@H]1CCC[C@@H]1O | true | CC1CCCCC1CCCC(C)C1CCCC1C | c1ccc(OCCNC2CCCC2)cc1 | 250.342 | 72.6252 | 1.4928 | 4 | 2 |
CCOC(=O)[C@@H](CC)N[C@H](CC)COC(F)F | 2,014,153,919 | SWEKPYJSMHGODV-RKDXNWHRSA-N | 253.289 | 1.936 | 0 | 10 | CDAE | null | CCOC(=O)[C@@H](CC)N[C@H](CC)COC(F)F | true | CCCC(C)C(CC)CC(CC)CCC(C)C | 253.289 | 59.8827 | 1.9355 | 4 | 1 | |
Cc1cc(C)c(C(N)=O)c(N2CC3(CCC[C@H]3N)C2)n1 | 2,154,508,504 | XWSZMOFEVIETOX-LLVKDONJSA-N | 274.368 | 1.115 | 0 | 10 | CDAE | null | Cc1cc(C)c(C(N)=O)c(N2CC3(CCC[C@H]3N)C2)n1 | true | CC1CC(C)C(C(C)C)C(C2CC3(CCCC3C)C2)C1 | c1ccc(N2CC3(CCCC3)C2)nc1 | 274.368 | 78.7013 | 1.11494 | 4 | 2 |
CC(C)[C@@H]1CN(CCCN2CC=CC2)[C@@H](C)CN1 | 392,882,817 | OWZCLQRYSMYBBC-GJZGRUSLSA-N | 251.418 | 1.567 | 0 | 10 | CDAE | null | CC(C)[C@@H]1CN(CCCN2CC=CC2)[C@@H](C)CN1 | true | CC(C)C1CCC(C)C(CCCC2CCCC2)C1 | C1=CCN(CCCN2CCNCC2)C1 | 251.418 | 77.8607 | 1.5666 | 3 | 1 |
C[C@@H]1C[C@@H]2CN(c3ccc(CC(=N)NO)cn3)C[C@@H]21 | 2,141,482,496 | HVLSFYWWNJUPNJ-YUSALJHKSA-N | 260.341 | 1.672 | 0 | 10 | CDAE | null | C[C@@H]1C[C@@H]2CN(c3ccc(CC(=N)NO)cn3)C[C@@H]21 | true | CCC(C)CC1CCC(C2CC3CC(C)C3C2)CC1 | c1ccc(N2CC3CCC3C2)nc1 | 260.341 | 73.5639 | 1.67237 | 4 | 3 |
CC(C)N(CCCO)Cc1csc(C(=N)N)n1 | 2,249,818,338 | NZRXBKNYFWGOAQ-UHFFFAOYSA-N | 256.375 | 1.02 | 0 | 10 | CDAE | null | CC(C)N(CCCO)Cc1csc(C(=N)N)n1 | true | CCCCC(CC1CCC(C(C)C)C1)C(C)C | c1cscn1 | 256.375 | 70.3789 | 1.01997 | 5 | 3 |
CCC(=O)N1CCO[C@H]([C@H](C)NCCCOC(C)C)C1 | 1,282,895,153 | MHURKCYGIBQIQX-KBPBESRZSA-N | 286.416 | 1.417 | 0 | 10 | CDAE | null | CCC(=O)N1CCO[C@H]([C@H](C)NCCCOC(C)C)C1 | true | CCC(C)C1CCCC(C(C)CCCCCC(C)C)C1 | C1COCCN1 | 286.416 | 79.7807 | 1.417 | 4 | 1 |
CC[C@H]1CN(c2snc(N)c2C(=O)NC2CC2)CCO1 | 234,087,662 | YVMHGWSFMVARKS-VIFPVBQESA-N | 296.396 | 1.233 | 0 | 10 | CDAE | null | CC[C@H]1CN(c2snc(N)c2C(=O)NC2CC2)CCO1 | true | CCC1CCCC(C2CCC(C)C2C(C)CC2CC2)C1 | O=C(NC1CC1)c1cnsc1N1CCOCC1 | 296.396 | 79.2586 | 1.2327 | 6 | 2 |
CN[C@H]1CCCCCC[C@@H]1CN(C)CCn1cnnc1 | 2,153,090,672 | UXKLZJUOPXPTAC-CABCVRRESA-N | 279.432 | 1.768 | 0 | 10 | CDAE | null | CN[C@H]1CCCCCC[C@@H]1CN(C)CCn1cnnc1 | true | CCC1CCCCCCC1CC(C)CCC1CCCC1 | c1nncn1CCNCC1CCCCCCC1 | 279.432 | 81.5587 | 1.7683 | 5 | 1 |
CC[C@H]1C[C@@H](O)CN1C(=O)c1snnc1C(C)(C)C | 2,123,488,813 | NBBLNMPGFMYKDY-DTWKUNHWSA-N | 283.397 | 1.821 | 0 | 10 | CDAE | null | CC[C@H]1C[C@@H](O)CN1C(=O)c1snnc1C(C)(C)C | true | CCC1CC(C)CC1C(C)C1CCCC1C(C)(C)C | O=C(c1cnns1)N1CCCC1 | 283.397 | 74.3483 | 1.821 | 5 | 1 |
CCO[C@@H]1CNC[C@@H]1c1nc(Cc2cccs2)no1 | 690,129,405 | HHXUKSZBECSUPA-WDEREUQCSA-N | 279.365 | 1.814 | 0 | 10 | CDAE | null | CCO[C@@H]1CNC[C@@H]1c1nc(Cc2cccs2)no1 | true | CCCC1CCCC1C1CCC(CC2CCCC2)C1 | c1csc(Cc2noc(C3CCNC3)n2)c1 | 279.365 | 72.4477 | 1.8138 | 6 | 1 |
CCCN(CCCN(C)C)C(=O)[C@H]1CC(=O)N(C(C)C)C1 | 1,868,104,526 | WCLNZMBTMJNJMT-AWEZNQCLSA-N | 297.443 | 1.434 | 0 | 10 | CDAE | null | CCCN(CCCN(C)C)C(=O)[C@H]1CC(=O)N(C(C)C)C1 | true | CCCC(CCCC(C)C)C(C)C1CC(C)C(C(C)C)C1 | O=C1CCCN1 | 297.443 | 84.998 | 1.4336 | 3 | 0 |
CS(=O)(=O)[C@H]1C[C@@H](CNCCCCn2ccnc2)C1 | 1,877,117,962 | QJFYLNICVGIHRY-BETUJISGSA-N | 285.413 | 1.076 | 0 | 10 | CDAE | null | CS(=O)(=O)[C@H]1C[C@@H](CNCCCCn2ccnc2)C1 | true | CC(C)(C)C1CC(CCCCCCC2CCCC2)C1 | c1cn(CCCCNCC2CCC2)cn1 | 285.413 | 75.6865 | 1.0761 | 5 | 1 |
CC[C@@H](NC(=O)OC(C)(C)C)[C@H](CN)N1CC2(CCO2)C1 | 1,956,870,001 | ASVQEFQFJGQMBU-NEPJUHHUSA-N | 299.415 | 1.092 | 0 | 10 | CDAE | null | CC[C@@H](NC(=O)OC(C)(C)C)[C@H](CN)N1CC2(CCO2)C1 | true | CCC(CC(C)CC(C)(C)C)C(CC)C1CC2(CCC2)C1 | C1CC2(CNC2)O1 | 299.415 | 81.1641 | 1.0917 | 5 | 2 |
COC[C@@H]1C[C@H](O)[C@H](O[C@H]2C[C@H]3CC[C@@H](N3)[C@H]2C)C1 | 686,082,113 | SGWQBLUVQWYJEG-WLUGHSLGSA-N | 269.385 | 1.318 | 0 | 10 | CDAE | null | COC[C@@H]1C[C@H](O)[C@H](O[C@H]2C[C@H]3CC[C@@H](N3)[C@H]2C)C1 | true | CCCC1CC(C)C(CC2CC3CCC(C3)C2C)C1 | C1CCC(OC2CC3CCC(C2)N3)C1 | 269.385 | 72.9945 | 1.3179 | 4 | 2 |
CCn1cc(C(=O)[C@H](O)c2cccc(F)c2C)nn1 | 2,119,440,530 | CFWLOHVNZPVZKK-GFCCVEGCSA-N | 263.272 | 1.662 | 0 | 10 | CDAE | null | CCn1cc(C(=O)[C@H](O)c2cccc(F)c2C)nn1 | true | CCC1CCC(C(C)C(C)C2CCCC(C)C2C)C1 | O=C(Cc1ccccc1)c1c[nH]nn1 | 263.272 | 66.1233 | 1.66182 | 5 | 1 |
O=C(NCc1ccn(C2CCC2)n1)c1c[nH]ccc1=O | 2,155,386,091 | XIVGGEONCQTDJY-UHFFFAOYSA-N | 272.308 | 1.226 | 0 | 10 | CDAE | null | O=C(NCc1ccn(C2CCC2)n1)c1c[nH]ccc1=O | true | CC1CCCCC1C(C)CCC1CCC(C2CCC2)C1 | O=C(NCc1ccn(C2CCC2)n1)c1c[nH]ccc1=O | 272.308 | 73.3479 | 1.2264 | 4 | 2 |
CCCN(C1CCC(N)CC1)S(=O)(=O)C1[C@@H](C)[C@@H]1C | 2,094,592,860 | ZEFGBUJZSXGJSV-ZSVAQUKISA-N | 288.457 | 1.953 | 0 | 10 | CDAE | null | CCCN(C1CCC(N)CC1)S(=O)(=O)C1[C@@H](C)[C@@H]1C | true | CCCC(C1CCC(C)CC1)C(C)(C)C1C(C)C1C | O=S(=O)(NC1CCCCC1)C1CC1 | 288.457 | 78.2642 | 1.9525 | 3 | 1 |
Cc1ncc2[nH]c(=N)n([C@@H](CN(C)C)C(C)C)c2n1 | 2,271,064,803 | GJHUPYNGSSHOKH-NSHDSACASA-N | 262.361 | 1.306 | 0 | 10 | CDAE | null | Cc1ncc2[nH]c(=N)n([C@@H](CN(C)C)C(C)C)c2n1 | true | CC(C)CC(C(C)C)C1C(C)CC2CCC(C)CC21 | N=c1[nH]c2cncnc2[nH]1 | 262.361 | 74.8994 | 1.30599 | 5 | 2 |
CN[C@@H]1C[C@H]2CC[C@H]1CN2Cc1c(Cl)ncn1C | 2,071,501,042 | MLQANTZDOHVHRB-HBNTYKKESA-N | 268.792 | 1.646 | 0 | 10 | CDAE | null | CN[C@@H]1C[C@H]2CC[C@H]1CN2Cc1c(Cl)ncn1C | true | CCC1CC2CCC1CC2CC1C(C)CCC1C | c1ncc(CN2CC3CCC2CC3)[nH]1 | 268.792 | 72.6047 | 1.6458 | 4 | 1 |
COc1ncnc(NCc2cnc(Cl)s2)c1N | 718,125,284 | RTKHRBLZZCPHJF-UHFFFAOYSA-N | 271.733 | 1.789 | 0 | 10 | CDAE | null | COc1ncnc(NCc2cnc(Cl)s2)c1N | true | CCC1CCCC(CCC2CCC(C)C2)C1C | c1cc(NCc2cncs2)ncn1 | 271.733 | 67.4471 | 1.7894 | 7 | 2 |
CC1(C)C[C@](CN)(N2CC[C@H]([C@@H]3CCOC3)C2)CCO1 | 2,153,039,213 | JVKDVNQCGNULIF-SQWLQELKSA-N | 282.428 | 1.631 | 0 | 10 | CDAE | null | CC1(C)C[C@](CN)(N2CC[C@H]([C@@H]3CCOC3)C2)CCO1 | true | CCC1(C2CCC(C3CCCC3)C2)CCCC(C)(C)C1 | C1CC(N2CCC(C3CCOC3)C2)CCO1 | 282.428 | 79.6564 | 1.6313 | 4 | 1 |
CC(C)C1(NS(=O)(=O)c2nccnc2Cl)CCC1 | 2,258,542,817 | ZXAZIUJFAMSJIF-UHFFFAOYSA-N | 289.788 | 1.987 | 0 | 10 | CDAE | null | CC(C)C1(NS(=O)(=O)c2nccnc2Cl)CCC1 | true | CC1CCCCC1C(C)(C)CC1(C(C)C)CCC1 | O=S(=O)(NC1CCC1)c1cnccn1 | 289.788 | 68.7835 | 1.987 | 4 | 1 |
CC[C@H](CNC(=O)c1sc(N2CCCC2)nc1N)OC | 313,561,401 | QCPLQKIJUFZHHH-SECBINFHSA-N | 298.412 | 1.48 | 0 | 10 | CDAE | null | CC[C@H](CNC(=O)c1sc(N2CCCC2)nc1N)OC | true | CCC(CC)CCC(C)C1CC(C2CCCC2)CC1C | c1csc(N2CCCC2)n1 | 298.412 | 81.3946 | 1.4803 | 6 | 2 |
CCC(N)(CC)C(=O)N1CC(N2CCCCCC2)C1 | 697,765,183 | PSCVJLJQZBXHGU-UHFFFAOYSA-N | 267.417 | 1.591 | 0 | 10 | CDAE | null | CCC(N)(CC)C(=O)N1CC(N2CCCCCC2)C1 | true | CCC(C)(CC)C(C)C1CC(C2CCCCCC2)C1 | C1CCCN(C2CNC2)CC1 | 267.417 | 77.9094 | 1.5907 | 3 | 1 |
C[C@H]1C[C@H](CCn2c(=O)nc(O)c3ccsc32)CO1 | 2,103,110,995 | XTSMSXZEWAOTQT-IUCAKERBSA-N | 280.349 | 1.979 | 0 | 10 | CDAE | null | C[C@H]1C[C@H](CCn2c(=O)nc(O)c3ccsc32)CO1 | true | CC1CCC(CCC2C(C)CC(C)C3CCCC32)C1 | O=c1ncc2ccsc2n1CCC1CCOC1 | 280.349 | 73.6828 | 1.9787 | 6 | 1 |
CC/C=C(\C)C(=O)NCCNC(=O)c1cc(C(C)C)[nH]n1 | 1,720,032,587 | OFQJUASFCHMMBK-IZZDOVSWSA-N | 292.383 | 1.735 | 0 | 10 | CDAE | null | CC/C=C(\C)C(=O)NCCNC(=O)c1cc(C(C)C)[nH]n1 | true | CCCC(C)C(C)CCCCC(C)C1CCC(C(C)C)C1 | c1cn[nH]c1 | 292.383 | 82.0676 | 1.7354 | 3 | 3 |
CC1(CCNC(=O)NC[C@@H]2CC[C@@H]2C(=O)O)CC1 | 2,039,648,555 | ZAIDSUBEBKGWQH-UWVGGRQHSA-N | 254.33 | 1.587 | 0 | 10 | CDAE | null | CC1(CCNC(=O)NC[C@@H]2CC[C@@H]2C(=O)O)CC1 | true | CC(CCCC1(C)CC1)CCC1CCC1C(C)C | O=C(NCCC1CC1)NCC1CCC1 | 254.33 | 67.2092 | 1.5866 | 2 | 3 |
CN(C(=O)[C@@H]1NC[C@@H]2C[C@H]21)C1C[C@@H]2CCC[C@H](C1)S2 | 2,129,826,025 | IRTAMZQWTOOODJ-FXWVIZHFSA-N | 280.437 | 1.869 | 0 | 10 | CDAE | null | CN(C(=O)[C@@H]1NC[C@@H]2C[C@H]21)C1C[C@H]2CCC[C@@H](C1)S2 | false | CC(C1CC2CCCC(C2)C1)C(C)C1CCC2CC21 | O=C(NC1CC2CCCC(C1)S2)C1NCC2CC21 | 280.437 | 78.1977 | 1.8694 | 3 | 1 |
CN(Cc1cnc[nH]1)C(=O)c1c(Cl)nn(C)c1Cl | 862,153,348 | VPQCCQZWOVFPGI-UHFFFAOYSA-N | 288.138 | 1.722 | 0 | 10 | CDAE | null | CN(Cc1cnc[nH]1)C(=O)c1c(Cl)nn(C)c1Cl | true | CC(CC1CCCC1)C(C)C1C(C)CC(C)C1C | O=C(NCc1cnc[nH]1)c1cn[nH]c1 | 288.138 | 67.6132 | 1.7222 | 4 | 1 |
CC[C@H]1CCCCN1C(=O)N1CCOC[C@H](CO)C1 | 2,142,178,686 | ZVABMMVNRSFLSG-STQMWFEESA-N | 270.373 | 1.312 | 0 | 10 | CDAE | null | CC[C@H]1CCCCN1C(=O)N1CCOC[C@H](CO)C1 | true | CCC1CCCCC(C(C)C2CCCCC2CC)C1 | O=C(N1CCCCC1)N1CCCOCC1 | 270.373 | 72.9998 | 1.3116 | 3 | 1 |
CCC[C@@H](N)CC(=O)N1CCS[C@@H]2COCC[C@H]21 | 1,971,464,227 | YIIPOAPWEBTPPX-IJLUTSLNSA-N | 272.414 | 1.237 | 0 | 10 | CDAE | null | CCC[C@@H](N)CC(=O)N1CCS[C@@H]2COCC[C@H]21 | true | CCCC(C)CC(C)C1CCCC2CCCCC21 | C1CSC2COCCC2N1 | 272.414 | 74.6834 | 1.2368 | 4 | 1 |
CN(C)CC(C)(C)COC(=O)C1(CCF)CCNCC1 | 2,202,074,414 | ONBXFJARWVJQKF-UHFFFAOYSA-N | 288.407 | 1.847 | 0 | 10 | CDAE | null | CN(C)CC(C)(C)COC(=O)C1(CCF)CCNCC1 | true | CCCC1(C(C)CCC(C)(C)CC(C)C)CCCCC1 | C1CCNCC1 | 288.407 | 78.4227 | 1.8468 | 4 | 1 |
COCc1ccnc([C@@]2(N)CCC[C@@H](S(C)(=O)=O)C2)c1 | 2,199,325,708 | NIKFTTVNWZCUDB-TZMCWYRMSA-N | 298.408 | 1.369 | 0 | 10 | CDAE | null | COCc1ccnc([C@@]2(N)CCC[C@@H](S(C)(=O)=O)C2)c1 | true | CCCC1CCCC(C2(C)CCCC(C(C)(C)C)C2)C1 | c1ccc(C2CCCCC2)nc1 | 298.408 | 77.9152 | 1.3692 | 5 | 1 |
O[C@H](CCCC1CCC1)[C@@H]1Cn2cnnc2CN1 | 697,338,702 | XVCSGVRZJOVFHN-NWDGAFQWSA-N | 250.346 | 1.081 | 0 | 10 | CDAE | null | O[C@H](CCCC1CCC1)[C@@H]1Cn2cnnc2CN1 | true | CC(CCCC1CCC1)C1CCC2CCCC2C1 | c1nnc2n1CC(CCCCC1CCC1)NC2 | 250.346 | 67.8485 | 1.0812 | 5 | 2 |
CC(=O)Nc1ccc(CN[C@@H]2CN(C)C[C@@H]2C)cn1 | 433,090,598 | SHFGEPLRWDWZKW-GXFFZTMASA-N | 262.357 | 1.08 | 0 | 10 | CDAE | null | CC(=O)Nc1ccc(CN[C@@H]2CN(C)C[C@@H]2C)cn1 | true | CC(C)CC1CCC(CCC2CC(C)CC2C)CC1 | c1cncc(CNC2CCNC2)c1 | 262.357 | 75.8294 | 1.0797 | 4 | 2 |
CN(C)[C@H]1CCN(C[C@H]2CCC3(CC3)N2)C2(CC2)C1 | 2,224,889,910 | AOVHNEBGEYAZPY-KGLIPLIRSA-N | 263.429 | 1.83 | 0 | 10 | CDAE | null | CN(C)[C@H]1CCN(C[C@H]2CCC3(CC3)N2)C2(CC2)C1 | true | CC(C)C1CCC(CC2CCC3(CC3)C2)C2(CC2)C1 | C1CCC2(CC2)N(CC2CCC3(CC3)N2)C1 | 263.429 | 78.3697 | 1.8296 | 3 | 1 |
CN(C[C@@H](F)C1CCOCC1)c1cc(CN)cnn1 | 2,230,012,668 | RTQGSBUGUDVLJP-GFCCVEGCSA-N | 268.336 | 1.136 | 0 | 10 | CDAE | null | CN(C[C@@H](F)C1CCOCC1)c1cc(CN)cnn1 | true | CCC1CCCC(C(C)CC(C)C2CCCCC2)C1 | c1cnnc(NCCC2CCOCC2)c1 | 268.336 | 71.6324 | 1.1362 | 5 | 1 |
OC1(CN[C@H]2COC[C@H]2CC2CC2)CCSCC1 | 2,040,269,463 | RNYNPEFXQNDHNM-OLZOCXBDSA-N | 271.426 | 1.649 | 0 | 10 | CDAE | null | OC1(CN[C@H]2COC[C@H]2CC2CC2)CCSCC1 | true | CC1(CCC2CCCC2CC2CC2)CCCCC1 | C1CC(CNC2COCC2CC2CC2)CCS1 | 271.426 | 74.9495 | 1.6492 | 4 | 2 |
CCC[C@@](C)(CN)OCC12CC(COC)(CO1)C2 | 2,056,175,555 | YCACMLAELFHXAK-HSBZDZAISA-N | 257.374 | 1.716 | 0 | 10 | CDAE | null | CCC[C@@](C)(CN)OCC12CC(COC)(CO1)C2 | true | CCCC(C)(CC)CCC12CCC(CCC)(C1)C2 | C1OC2CC1C2 | 257.374 | 70.5454 | 1.7161 | 4 | 1 |
CCN[C@@](C)(CCCN(C)[C@]1(C)CC1(C)C)C(N)=O | 2,273,136,179 | DDJLVYJBODCDIF-LSDHHAIUSA-N | 269.433 | 1.741 | 0 | 10 | CDAE | null | CCN[C@@](C)(CCCN(C)[C@]1(C)CC1(C)C)C(N)=O | true | CCCC(C)(CCCC(C)C1(C)CC1(C)C)C(C)C | C1CC1 | 269.433 | 79.9431 | 1.7405 | 3 | 2 |
C1COC2(CNC2)[C@H](OC[C@H]2C[C@@H]3CC[C@H]2O3)C1 | 2,309,306,132 | VSCNQTLJIQPVCO-YVECIDJPSA-N | 253.342 | 1.092 | 0 | 10 | CDAE | null | C1COC2(CNC2)[C@H](OC[C@H]2C[C@@H]3CC[C@H]2O3)C1 | true | C1CCC2(CCC2)C(CCC2CC3CCC2C3)C1 | C1COC2(CNC2)C(OCC2CC3CCC2O3)C1 | 253.342 | 66.5287 | 1.0915 | 4 | 1 |
CCCNC(=O)NC(=O)CN(C)C[C@@H]1C[C@]1(C)C(F)F | 2,195,714,924 | QHVGXTJJKSNMEC-ZANVPECISA-N | 291.342 | 1.445 | 0 | 10 | CDAE | null | CCCNC(=O)NC(=O)CN(C)C[C@@H]1C[C@]1(C)C(F)F | true | CCCCC(C)CC(C)CC(C)CC1CC1(C)C(C)C | C1CC1 | 291.342 | 71.5474 | 1.4453 | 3 | 2 |
O=C1CC(S(=O)(=O)N2CC[C@]34CCCC[C@]3(C2)C4)C1 | 1,882,096,237 | QYXBXDYGRBTNPW-UONOGXRCSA-N | 283.393 | 1.704 | 0 | 10 | CDAE | null | O=C1CC(S(=O)(=O)N2CC[C@]34CCCC[C@]3(C2)C4)C1 | true | CC1CC(C(C)(C)C2CCC34CCCCC3(C2)C4)C1 | O=C1CC(S(=O)(=O)N2CCC34CCCCC3(C2)C4)C1 | 283.393 | 71.0898 | 1.7039 | 3 | 0 |
C[C@H](ONC(=O)NCC(C)(C)CC(F)F)C(=O)O | 2,069,929,379 | FAONBTMQTZOWSM-LURJTMIESA-N | 268.26 | 1.372 | 0 | 10 | CDAE | null | C[C@H](ONC(=O)NCC(C)(C)CC(F)F)C(=O)O | true | CC(C)CC(C)(C)CCC(C)CCC(C)C(C)C | 268.26 | 59.1192 | 1.3717 | 3 | 3 | |
CC1CCN(C[C@@H](O)CN(C)[C@@H]2CCOC2(C)C)CC1 | 2,153,812,967 | JSAIRTMQHKIDDJ-LSDHHAIUSA-N | 284.444 | 1.579 | 0 | 10 | CDAE | null | CC1CCN(C[C@@H](O)CN(C)[C@@H]2CCOC2(C)C)CC1 | true | CC1CCC(CC(C)CC(C)C2CCCC2(C)C)CC1 | C1CCN(CCCNC2CCOC2)CC1 | 284.444 | 81.9108 | 1.5785 | 4 | 1 |
CO[C@@H]1C[C@H](CN)N(CC(C)(C)[C@H]2CCCO2)C1 | 2,034,021,061 | OZJDCHNTIHHQPP-JHJVBQTASA-N | 256.39 | 1.24 | 0 | 10 | CDAE | null | CO[C@@H]1C[C@H](CN)N(CC(C)(C)[C@H]2CCCO2)C1 | true | CCC1CC(CC)C(CC(C)(C)C2CCCC2)C1 | C1COC(CCN2CCCC2)C1 | 256.39 | 72.5844 | 1.2396 | 4 | 1 |
CCN(CCCN(C)C)C(=O)Cc1ccc(O)nc1 | 613,861,195 | LHPUYEVPQCXHBG-UHFFFAOYSA-N | 265.357 | 1.13 | 0 | 10 | CDAE | null | CCN(CCCN(C)C)C(=O)Cc1ccc(O)nc1 | true | CCC(CCCC(C)C)C(C)CC1CCC(C)CC1 | c1ccncc1 | 265.357 | 75.0308 | 1.1299 | 4 | 1 |
COc1ncc(CNC[C@]23C[C@H](CCN2)C3)s1 | 2,217,102,013 | VNDRMLIJVLFIMS-WVSHTKLVSA-N | 253.371 | 1.383 | 0 | 10 | CDAE | null | COc1ncc(CNC[C@]23C[C@H](CCN2)C3)s1 | true | CCC1CCC(CCCC23CCCC(C2)C3)C1 | c1ncc(CNCC23CC(CCN2)C3)s1 | 253.371 | 68.4474 | 1.3834 | 5 | 2 |
COc1cc([C@H](N)[C@H](O)[C@H]2COCCO2)ccc1Cl | 2,134,794,331 | VKOBEWXVHRMFML-FRRDWIJNSA-N | 287.743 | 1.125 | 0 | 10 | CDAE | null | COc1cc([C@H](N)[C@H](O)[C@H]2COCCO2)ccc1Cl | true | CCC1CC(C(C)C(C)C2CCCCC2)CCC1C | c1ccc(CCC2COCCO2)cc1 | 287.743 | 71.4982 | 1.1247 | 5 | 2 |
C[C@@H]1CN(C)CCN([C@H](CN)[C@H]2C[C@H]3C[C@@H]2C3)C1 | 2,319,352,428 | AJBDUFXLWXGSMW-NIFZNCRKSA-N | 251.418 | 1.243 | 0 | 10 | CDAE | null | C[C@@H]1CN(C)CCN([C@H](CN)[C@H]2C[C@H]3C[C@@H]2C3)C1 | true | CCC(C1CCC(C)CC(C)C1)C1CC2CC1C2 | C1CNCCN(CC2CC3CC2C3)C1 | 251.418 | 75.3974 | 1.2433 | 3 | 1 |
O=C(N[C@H]1CCCC[C@@H]1CO)c1cnn2c1CCC2 | 295,414,101 | LLVKPWIZWMYEHW-PWSUYJOCSA-N | 263.341 | 1.11 | 0 | 10 | CDAE | null | O=C(N[C@H]1CCCC[C@@H]1CO)c1cnn2c1CCC2 | true | CCC1CCCCC1CC(C)C1CCC2CCCC21 | O=C(NC1CCCCC1)c1cnn2c1CCC2 | 263.341 | 70.846 | 1.1102 | 4 | 2 |
CN1CCC(NCCc2nc3ccccc3[nH]2)CC1 | 1,857,847,678 | JKKRHIRRBNDKRE-UHFFFAOYSA-N | 258.369 | 1.789 | 0 | 10 | CDAE | null | CN1CCC(NCCc2nc3ccccc3[nH]2)CC1 | true | CC1CCC(CCCC2CC3CCCCC3C2)CC1 | c1ccc2[nH]c(CCNC3CCNCC3)nc2c1 | 258.369 | 78.3194 | 1.7892 | 3 | 2 |
C[C@@H]1C[C@]1(F)C(=O)N1C[C@@]23CCC[C@]2(CNC3)C1 | 2,085,426,868 | NEEVTANLPULPHY-VZZFWQQMSA-N | 252.333 | 1.337 | 0 | 10 | CDAE | null | C[C@@H]1C[C@]1(F)C(=O)N1C[C@@]23CCC[C@]2(CNC3)C1 | true | CC1CC1(C)C(C)C1CC23CCCC2(CCC3)C1 | O=C(C1CC1)N1CC23CCCC2(CNC3)C1 | 252.333 | 65.7867 | 1.3366 | 2 | 1 |
CCCn1c([C@@H]2C[C@@H](O)CN2)nc2cc(F)ccc21 | 2,120,947,783 | HWEDZDCJGLAPOT-PWSUYJOCSA-N | 263.316 | 1.981 | 0 | 10 | CDAE | null | CCCn1c([C@@H]2C[C@@H](O)CN2)nc2cc(F)ccc21 | true | CCCC1C2CCC(C)CC2CC1C1CCC(C)C1 | c1ccc2[nH]c(C3CCCN3)nc2c1 | 263.316 | 71.3495 | 1.9807 | 4 | 2 |
C[C@H](NC(=O)c1ncccc1Cl)[C@H](C)C(=O)O | 704,257,720 | SHUNXBFPYRWPKP-BQBZGAKWSA-N | 256.689 | 1.574 | 0 | 10 | CDAE | null | C[C@H](NC(=O)c1ncccc1Cl)[C@H](C)C(=O)O | true | CC(C)C(C)C(C)CC(C)C1CCCCC1C | c1ccncc1 | 256.689 | 62.975 | 1.574 | 3 | 2 |
N[C@@H]1C[C@H]2C[C@@H]1C[C@]2(OCc1ccsc1)C(=O)O | 2,311,740,534 | ARCFLRWUMQCQED-PRULPYPASA-N | 267.35 | 1.845 | 0 | 10 | CDAE | null | N[C@@H]1C[C@H]2C[C@@H]1C[C@]2(OCc1ccsc1)C(=O)O | true | CC1CC2CC1CC2(CCC1CCCC1)C(C)C | c1cc(COC2CC3CCC2C3)cs1 | 267.35 | 68.2812 | 1.8453 | 4 | 2 |
O=C1[C@H]2CC[C@H]1CN(C(=O)[C@@H]1C[C@H]1C(F)(F)F)C2 | 2,042,080,776 | NKERHRAUGADFSU-RBXMUDONSA-N | 261.243 | 1.622 | 0 | 10 | CDAE | null | O=C1[C@H]2CC[C@H]1CN(C(=O)[C@@H]1C[C@H]1C(F)(F)F)C2 | true | CC1C2CCC1CC(C(C)C1CC1C(C)(C)C)C2 | O=C1C2CCC1CN(C(=O)C1CC1)C2 | 261.243 | 55.453 | 1.6223 | 2 | 0 |
NC[C@]1(F)C[C@H](CN[C@@H]2CCC[C@@]34C[C@@H](CO3)[C@H]24)C1 | 2,104,733,679 | MYICDDUEZMXNCD-SAAWNECCSA-N | 268.376 | 1.611 | 0 | 10 | CDAE | null | NC[C@]1(F)C[C@H](CN[C@@H]2CCC[C@@]34C[C@@H](CO3)[C@H]24)C1 | true | CCC1(C)CC(CCC2CCCC34CCC(C3)C24)C1 | C1CC(CNC2CCCC34CC(CO3)C24)C1 | 268.376 | 71.5391 | 1.6106 | 3 | 2 |
CCO[C@@H]1C[C@H]2CN(c3ncc(CNC)cn3)C[C@@H]21 | 2,225,952,673 | NJZJFQMQNKHNQV-RWMBFGLXSA-N | 262.357 | 1.057 | 0 | 10 | CDAE | null | CCO[C@@H]1C[C@H]2CN(c3ncc(CNC)cn3)C[C@@H]21 | true | CCCC1CCC(C2CC3CC(CCC)C3C2)CC1 | c1cnc(N2CC3CCC3C2)nc1 | 262.357 | 74.0197 | 1.0572 | 5 | 1 |
CC(C)c1ccc([C@@H](N)[C@@H]2CCN(C)S2(=O)=O)cc1 | 2,089,530,632 | HUZBPHYCMGQGNS-UONOGXRCSA-N | 282.409 | 1.844 | 0 | 10 | CDAE | null | CC(C)c1ccc([C@@H](N)[C@@H]2CCN(C)S2(=O)=O)cc1 | true | CC(C)C1CCC(C(C)C2CCC(C)C2(C)C)CC1 | O=S1(=O)NCCC1Cc1ccccc1 | 282.409 | 77.4142 | 1.8437 | 3 | 1 |
N[C@]1(COC[C@H]2CC3(CCCCC3)CO2)CCOC1 | 2,119,746,642 | JEZOKOJJTKBZBK-UKRRQHHQSA-N | 269.385 | 1.86 | 0 | 10 | CDAE | null | N[C@]1(COC[C@H]2CC3(CCCCC3)CO2)CCOC1 | true | CC1(CCCC2CCC3(CCCCC3)C2)CCCC1 | C1CCC2(CC1)COC(COCC1CCOC1)C2 | 269.385 | 73.0484 | 1.8602 | 4 | 1 |
O=C(N[C@@H]1C[C@H]2CC[C@H]1N([C@@H]1CC[C@@H]1O)C2)C(F)(F)F | 1,955,917,047 | GQXQVNAHJDDMAV-ILAIQSSSSA-N | 292.301 | 1.041 | 0 | 10 | CDAE | null | O=C(N[C@@H]1C[C@H]2CC[C@H]1N([C@@H]1CC[C@@H]1O)C2)C(F)(F)F | true | CC1CCC1C1CC2CCC1C(CC(C)C(C)(C)C)C2 | C1CC(N2CC3CCC2CC3)C1 | 292.301 | 64.8495 | 1.0411 | 3 | 2 |
COC[C@]12C[C@](C[C@H](N)[C@@H]3OCCOC3(C)C)(CO1)C2 | 2,206,019,243 | XFIOOHDLHOOBDH-NZBPQXDJSA-N | 285.384 | 1.093 | 0 | 10 | CDAE | null | COC[C@]12C[C@](C[C@H](N)[C@@H]3OCCOC3(C)C)(CO1)C2 | true | CCCC12CCC(CC(C)C3CCCCC3(C)C)(C1)C2 | C1COC(CCC23COC(C2)C3)CO1 | 285.384 | 74.5894 | 1.0934 | 5 | 1 |
CCN1C[C@H](O)[C@@H](Oc2ccc([C@H](C)O)cc2OC)C1 | 2,156,938,003 | HLEOSUFROLEVSI-WBIUFABUSA-N | 281.352 | 1.192 | 0 | 10 | CDAE | null | CCN1C[C@H](Oc2ccc([C@H](C)O)cc2OC)[C@@H](O)C1 | false | CCC1CC(C)C(CC2CCC(C(C)C)CC2CC)C1 | c1ccc(OC2CCNC2)cc1 | 281.352 | 76.1646 | 1.1923 | 5 | 2 |
CC[C@H](CC(F)F)C(=O)NC[C@H](C)NC(C)=O | 1,583,997,676 | DCIBTQWGOLOUSO-IONNQARKSA-N | 250.289 | 1.309 | 0 | 10 | CDAE | null | CC[C@H](CC(F)F)C(=O)NC[C@H](C)NC(C)=O | true | CCC(CC(C)C)C(C)CCC(C)CC(C)C | 250.289 | 60.6904 | 1.3086 | 2 | 2 | |
CN(CCCN1CCN(C)C1=O)C[C@H]1C[C@@]12CCOC2 | 2,156,756,022 | ZFEHMWFZSBKIBB-UKRRQHHQSA-N | 281.4 | 1.102 | 0 | 10 | CDAE | null | CN(CCCN1CCN(C)C1=O)C[C@H]1C[C@@]12CCOC2 | true | CC(CCCC1CCC(C)C1C)CC1CC12CCCC2 | O=C1NCCN1CCCNCC1CC12CCOC2 | 281.4 | 77.689 | 1.1023 | 3 | 0 |
COC1(C(F)(F)F)CC(N[C@@H]2CCO[C@@]23CCOC3)C1 | 2,156,344,934 | SNMBERYLIQXPHK-BFUDSRACSA-N | 295.301 | 1.634 | 0 | 10 | CDAE | null | COC1(C(F)(F)F)CC(N[C@@H]2CCO[C@@]23CCOC3)C1 | true | CCC1(C(C)(C)C)CC(CC2CCCC23CCCC3)C1 | C1CC(NC2CCOC23CCOC3)C1 | 295.301 | 64.4767 | 1.6339 | 4 | 1 |
CNC[C@H](C)CS(=O)(=O)N1CC[C@@H](C)C[C@@H](C)C1 | 2,063,599,090 | HMZWXQYJAIRJSY-UPJWGTAASA-N | 276.446 | 1.54 | 0 | 10 | CDAE | null | CNC[C@H](C)CS(=O)(=O)N1CC[C@@H](C)C[C@@H](C)C1 | true | CCCC(C)CC(C)(C)C1CCC(C)CC(C)C1 | C1CCCNCC1 | 276.446 | 76.0125 | 1.5397 | 3 | 1 |
CC(C)SC[C@@H](N)C(=O)NC[C@H](F)C(F)(F)F | 2,009,558,304 | QCXQDWUJLNYESP-RQJHMYQMSA-N | 276.299 | 1.472 | 0 | 10 | CDAE | null | CC(C)SC[C@@H](N)C(=O)NC[C@H](F)C(F)(F)F | true | CC(C)CCC(C)C(C)CCC(C)C(C)(C)C | 276.299 | 59.5301 | 1.4719 | 3 | 2 | |
Cc1cc(CN(C)[C@H](CN)c2ncccn2)sn1 | 2,066,962,476 | QFPVTLOTMMZVFM-LLVKDONJSA-N | 263.37 | 1.373 | 0 | 10 | CDAE | null | Cc1cc(CN(C)[C@H](CN)c2ncccn2)sn1 | true | CCC(C(C)CC1CCC(C)C1)C1CCCCC1 | c1cnc(CNCc2ccns2)nc1 | 263.37 | 72.1454 | 1.37332 | 6 | 1 |
C[C@H](C(=O)NC(C)(C)C)n1cncc1C(C)(C)N | 228,992,405 | VVXHGMMWJMGLGU-SECBINFHSA-N | 252.362 | 1.553 | 0 | 10 | CDAE | null | C[C@H](C(=O)NC(C)(C)C)n1cncc1C(C)(C)N | true | CC(CC(C)(C)C)C(C)C1CCCC1C(C)(C)C | c1c[nH]cn1 | 252.362 | 72.0471 | 1.5526 | 4 | 2 |
Cc1nc(C)c(CN2C[C@H](C)[C@@H](N)[C@H](C)C2)nc1C | 2,100,634,346 | MXTWVVRZSIPKSC-RTUWITSCSA-N | 262.401 | 1.817 | 0 | 10 | CDAE | null | Cc1nc(C)c(CN2C[C@@H](C)[C@H](N)[C@@H](C)C2)nc1C | false | CC1CC(C)C(CC2CC(C)C(C)C(C)C2)CC1C | c1cnc(CN2CCCCC2)cn1 | 262.401 | 77.8234 | 1.81696 | 4 | 1 |
C[C@@]1(CCNCc2cccc3nsnc23)COCCO1 | 1,875,563,568 | GZOJOOUPBUWENP-CQSZACIVSA-N | 293.392 | 1.977 | 0 | 10 | CDAE | null | C[C@@]1(CCNCc2cccc3nsnc23)COCCO1 | true | CC1(CCCCC2CCCC3CCCC23)CCCCC1 | c1cc(CNCCC2COCCO2)c2nsnc2c1 | 293.392 | 78.9147 | 1.9765 | 6 | 1 |
COC[C@@H]1CC[C@@H]1NC(=O)CCC1CCNCC1 | 2,086,250,499 | FCZHHIVDQGASRX-STQMWFEESA-N | 254.374 | 1.307 | 0 | 10 | CDAE | null | COC[C@@H]1CC[C@@H]1NC(=O)CCC1CCNCC1 | true | CCCC1CCC1CC(C)CCC1CCCCC1 | O=C(CCC1CCNCC1)NC1CCC1 | 254.374 | 71.3584 | 1.3074 | 3 | 2 |
C[C@@H]1CCS(=O)(=O)[C@@H]2[C@H](C[C@H]3CCCC[C@@H]23)N1 | 1,946,296,670 | YTHVCHFPGFLLEI-KVSVUVNWSA-N | 257.399 | 1.73 | 0 | 10 | CDAE | null | C[C@@H]1CCS(=O)(=O)[C@H]2[C@@H]3CCCC[C@@H]3C[C@@H]2N1 | false | CC1CCC(C)(C)C2C(C1)CC1CCCCC12 | O=S1(=O)CCCNC2CC3CCCCC3C21 | 257.399 | 68.6425 | 1.7303 | 3 | 1 |
CN1CC[C@@](NC[C@H]2[C@H]3CCCC[C@H]32)(C(=O)O)C1 | 2,322,098,830 | ZBUXQEGFMYNCCO-OPDFLTKYSA-N | 252.358 | 1.171 | 0 | 10 | CDAE | null | CN1CC[C@@](NC[C@@H]2[C@@H]3CCCC[C@@H]32)(C(=O)O)C1 | false | CC1CCC(CCC2C3CCCCC32)(C(C)C)C1 | C1CCC2C(C1)C2CNC1CCNC1 | 252.358 | 69.4215 | 1.1711 | 3 | 2 |
CCCCOCCOCCOC(=O)[C@@H]1C[C@@H](N)C1(C)C | 2,191,931,561 | VLFMWXCBQYVWOO-QWHCGFSZSA-N | 287.4 | 1.736 | 0 | 10 | CDAE | null | CCCCOCCOCCOC(=O)[C@@H]1C[C@@H](N)C1(C)C | true | CCCCCCCCCCCC(C)C1CC(C)C1(C)C | C1CCC1 | 287.4 | 77.3684 | 1.7363 | 5 | 1 |
CN1C[C@H]2CN([C@@H]3CCC(C)(C)[C@H](N)C3)C[C@H]2C1 | 2,037,872,067 | UCHBKKMRRWEVST-XJFOESAGSA-N | 251.418 | 1.386 | 0 | 10 | CDAE | null | CN1C[C@@H]2CN([C@@H]3CCC(C)(C)[C@H](N)C3)C[C@@H]2C1 | false | CC1CC2CC(C3CCC(C)(C)C(C)C3)CC2C1 | C1CCC(N2CC3CNCC3C2)CC1 | 251.418 | 75.4454 | 1.3858 | 3 | 1 |
OC[C@H](C[C@H]1CCOC1)Nc1cncc2cnccc12 | 2,235,131,031 | FVZCBWTXVMWUDK-YPMHNXCESA-N | 273.336 | 1.829 | 0 | 10 | CDAE | null | OC[C@H](C[C@H]1CCOC1)Nc1cncc2cnccc12 | true | CCC(CC1CCCC1)CC1CCCC2CCCCC21 | c1cc2c(NCCC3CCOC3)cncc2cn1 | 273.336 | 77.5775 | 1.8292 | 5 | 2 |
CCOc1cnc([C@@H](N)[C@@](O)(CC)C(F)(F)F)nc1 | 2,109,362,570 | SUACJNBTWRHIPK-SCZZXKLOSA-N | 279.262 | 1.579 | 0 | 10 | CDAE | null | CCOc1cnc([C@@H](N)[C@@](O)(CC)C(F)(F)F)nc1 | true | CCCC1CCC(C(C)C(C)(CC)C(C)(C)C)CC1 | c1cncnc1 | 279.262 | 61.4252 | 1.5785 | 5 | 2 |
Cc1nc(NN)[nH]c(=Nc2c(F)cc(Cl)cc2F)n1 | 2,266,764,613 | IPRLPXYHBWAFRG-UHFFFAOYSA-N | 286.673 | 1.563 | 0 | 10 | CDAE | null | Cc1nc(NN)[nH]c(=Nc2c(F)cc(Cl)cc2F)n1 | true | CCC1CC(C)CC(CC2C(C)CC(C)CC2C)C1 | c1ccc(N=c2ncnc[nH]2)cc1 | 286.673 | 65.5208 | 1.56272 | 5 | 3 |
CCC(=O)N[C@@H]1CCN(CC(=O)N(C)C(C)C)[C@@H](C)C1 | 1,484,966,368 | BWZWUTPQLYZMFO-QWHCGFSZSA-N | 283.416 | 1.232 | 0 | 10 | CDAE | null | CCC(=O)N[C@@H]1CCN(CC(=O)N(C)C(C)C)[C@@H](C)C1 | true | CCC(C)CC1CCC(CC(C)C(C)C(C)C)C(C)C1 | C1CCNCC1 | 283.416 | 80.3967 | 1.2323 | 3 | 1 |
COc1cc(CO)cc(OC)c1OCc1nnc(C)o1 | 35,663,202 | LRVZNRGALSUJJJ-UHFFFAOYSA-N | 280.28 | 1.467 | 0 | 10 | CDAE | null | COc1cc(CO)cc(OC)c1OCc1nnc(C)o1 | true | CCC1CC(CC)C(CCC2CCC(C)C2)C(CC)C1 | c1ccc(OCc2nnco2)cc1 | 280.28 | 68.8358 | 1.46652 | 7 | 1 |
Cc1ccc(-c2nnc(CC[C@H](N)C(=O)O)o2)s1 | 83,494,880 | PLGLQIGISRHGSY-ZETCQYMHSA-N | 267.31 | 1.451 | 0 | 10 | CDAE | null | Cc1ccc(-c2nnc(CC[C@H](N)C(=O)O)o2)s1 | true | CC1CCC(C2CCC(CCC(C)C(C)C)C2)C1 | c1csc(-c2nnco2)c1 | 267.31 | 66.2802 | 1.45102 | 6 | 2 |
CCOCCN1CC([C@H](C)NC(=O)c2cncs2)C1 | 1,276,352,599 | ZIXOWYUBFFNWKO-JTQLQIEISA-N | 283.397 | 1.23 | 0 | 10 | CDAE | null | CCOCCN1CC([C@H](C)NC(=O)c2cncs2)C1 | true | CCCCCC1CC(C(C)CC(C)C2CCCC2)C1 | O=C(NCC1CNC1)c1cncs1 | 283.397 | 75.4652 | 1.2297 | 5 | 1 |
O[C@H](CN1CCOCC12CC2)c1ccc2c(c1)OCO2 | 1,915,572,721 | BGHCWTFPQTVVST-GFCCVEGCSA-N | 277.32 | 1.314 | 0 | 10 | CDAE | null | O[C@H](CN1CCOCC12CC2)c1ccc2c(c1)OCO2 | true | CC(CC1CCCCC12CC2)C1CCC2CCCC2C1 | c1cc2c(cc1CCN1CCOCC13CC3)OCO2 | 277.32 | 71.8818 | 1.3135 | 5 | 1 |
CCCc1nsc([C@](C)(N)c2cnn(C)c2)n1 | 1,999,750,324 | CGRKPLRRFYPQKQ-LLVKDONJSA-N | 251.359 | 1.446 | 0 | 10 | CDAE | null | CCCc1nsc([C@](C)(N)c2cnn(C)c2)n1 | true | CCCC1CCC(C(C)(C)C2CCC(C)C2)C1 | c1nsc(Cc2cn[nH]c2)n1 | 251.359 | 67.7534 | 1.4463 | 6 | 1 |
O=C1C[C@H]2[C@@H](CN1C[C@]13C[C@H](CCO1)C3)C2(F)F | 2,073,403,376 | DGHJCSSINIZRQI-UXCLJVHYSA-N | 257.28 | 1.669 | 0 | 10 | CDAE | null | O=C1C[C@H]2[C@@H](CN1C[C@]13C[C@H](CCO1)C3)C2(F)F | true | CC1CC2C(CC1CC13CCCC(C1)C3)C2(C)C | O=C1CC2CC2CN1CC12CC(CCO1)C2 | 257.28 | 59.148 | 1.6691 | 2 | 0 |
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