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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
COCc1ocnc1[C@H](N)c1cnc(C(F)(F)F)nc1 | 2,295,443,621 | CORGRIOELDWWBO-MRVPVSSYSA-N | 288.229 | 1.678 | 0 | 10 | CDAE | null | COCc1ocnc1[C@H](N)c1cnc(C(F)(F)F)nc1 | true | CCCC1CCCC1C(C)C1CCC(C(C)(C)C)CC1 | c1ncc(Cc2cocn2)cn1 | 288.229 | 60.2804 | 1.6779 | 6 | 1 |
C[C@H]1CN(CCSc2ncncc2N)C[C@H](C)O1 | 2,040,156,875 | YBPFZPVCZOBMSV-UWVGGRQHSA-N | 268.386 | 1.26 | 0 | 10 | CDAE | null | C[C@H]1CN(CCSc2ncncc2N)C[C@H](C)O1 | true | CC1CC(C)CC(CCCC2CCCCC2C)C1 | c1cc(SCCN2CCOCC2)ncn1 | 268.386 | 73.6174 | 1.2601 | 6 | 1 |
CCCC[C@H](O)Cn1nnc(C(=O)O)c1C(C)(C)C | 2,097,785,241 | FRFHMBMUUPGDGZ-VIFPVBQESA-N | 269.345 | 1.825 | 0 | 10 | CDAE | null | CCCC[C@H](O)Cn1nnc(C(=O)O)c1C(C)(C)C | true | CCCCC(C)CC1CCC(C(C)C)C1C(C)(C)C | c1c[nH]nn1 | 269.345 | 71.2131 | 1.8249 | 5 | 2 |
CC(C)c1nc(CS(=O)(=O)CC[C@@H](O)C(C)C)no1 | 906,021,791 | SOSIFAPRJFJAKG-SNVBAGLBSA-N | 290.385 | 1.515 | 0 | 10 | CDAE | null | CC(C)c1nc(CS(=O)(=O)CC[C@@H](O)C(C)C)no1 | true | CC(C)C(C)CCC(C)(C)CC1CCC(C(C)C)C1 | c1ncon1 | 290.385 | 71.3396 | 1.5148 | 6 | 1 |
CN(Cc1cccnc1NN)[C@@H]1C[C@H]2[C@@H]1[C@@H]1CC[C@H]2O1 | 2,356,964,822 | SYOZDZVYQJOUAU-POQQGIQPSA-N | 274.368 | 1.365 | 0 | 10 | CDAE | null | CN(Cc1cccnc1NN)[C@@H]1C[C@H]2[C@@H]1[C@@H]1CC[C@H]2O1 | true | CCC1CCCCC1CC(C)C1CC2C3CCC(C3)C12 | c1cncc(CNC2CC3C4CCC(O4)C23)c1 | 274.368 | 76.7941 | 1.3649 | 5 | 2 |
NCCCO[C@@H](c1cnsn1)c1cncn1C(F)F | 2,276,705,706 | SSSRMQGBPYUZRC-VIFPVBQESA-N | 289.311 | 1.585 | 0 | 10 | CDAE | null | NCCCO[C@@H](c1cnsn1)c1cncn1C(F)F | true | CCCCCC(C1CCCC1)C1CCCC1C(C)C | c1ncc(Cc2cnsn2)[nH]1 | 289.311 | 64.8554 | 1.5845 | 7 | 1 |
Cn1cnc([C@H](O)c2cccnc2C(F)(F)F)n1 | 714,777,384 | COUZFJCFZSIFQR-SSDOTTSWSA-N | 258.203 | 1.311 | 0 | 10 | CDAE | null | Cn1cnc([C@H](O)c2cccnc2C(F)(F)F)n1 | true | CC1CCC(C(C)C2CCCCC2C(C)(C)C)C1 | c1cncc(Cc2nc[nH]n2)c1 | 258.203 | 54.3038 | 1.3106 | 5 | 1 |
C[C@H]1CC(=O)N([C@@](C)(CCC(F)(F)F)C(=O)O)C1=O | 2,346,216,569 | GXBQDSMFKFFDBL-WKEGUHRASA-N | 281.23 | 1.567 | 0 | 10 | CDAE | null | C[C@H]1CC(=O)N([C@@](C)(CCC(F)(F)F)C(=O)O)C1=O | true | CC1CC(C)C(C(C)(CCC(C)(C)C)C(C)C)C1C | O=C1CCC(=O)N1 | 281.23 | 56.9638 | 1.5672 | 3 | 1 |
O=C(c1ccc(F)cc1Cl)N1C[C@H]2COC[C@@H](C1)O2 | 336,140,498 | OFMFNNNFFBYNPP-AOOOYVTPSA-N | 285.702 | 1.719 | 0 | 10 | CDAE | null | O=C(c1ccc(F)cc1Cl)N1C[C@H]2COC[C@@H](C1)O2 | true | CC1CCC(C(C)C2CC3CCCC(C3)C2)C(C)C1 | O=C(c1ccccc1)N1CC2COCC(C1)O2 | 285.702 | 66.7935 | 1.7189 | 3 | 0 |
OC[C@]12CCCO[C@@H]1CN(c1scc3c1OCCO3)C2 | 2,239,167,420 | WFEFZQUEPWGRNQ-BXUZGUMPSA-N | 297.376 | 1.497 | 0 | 10 | CDAE | null | OC[C@]12CCCO[C@@H]1CN(c1scc3c1OCCO3)C2 | true | CCC12CCCCC1CC(C1CCC3CCCCC31)C2 | c1sc(N2CC3CCCOC3C2)c2c1OCCO2 | 297.376 | 76.0148 | 1.497 | 6 | 1 |
CCCNc1nc[nH]c(=NC[C@]2(C)CCN(C)C2)c1F | 2,202,269,504 | BIJYWDUPPFABDS-AWEZNQCLSA-N | 281.379 | 1.613 | 0 | 10 | CDAE | null | CCCNc1nc[nH]c(=NC[C@]2(C)CCN(C)C2)c1F | true | CCCCC1CCCC(CCC2(C)CCC(C)C2)C1C | c1cc(=NCC2CCNC2)[nH]cn1 | 281.379 | 77.9774 | 1.6132 | 4 | 2 |
CCc1cc([C@H](O)C[C@@H]2CCCC[C@H]2N)n(C)n1 | 2,072,261,431 | YLVWPLBTXBWOIA-ZKYQVNSYSA-N | 251.374 | 1.924 | 0 | 10 | CDAE | null | CCc1cc([C@H](O)C[C@@H]2CCCC[C@H]2N)n(C)n1 | true | CCC1CC(C)C(C(C)CC2CCCCC2C)C1 | c1cc(CCC2CCCCC2)[nH]n1 | 251.374 | 72.0962 | 1.9235 | 4 | 2 |
CN=[S@@](C)(=O)CCNC(=O)c1ccc(OC)cc1C | 912,792,477 | GQCAEJVAWCVNAC-IBGZPJMESA-N | 284.381 | 1.461 | 0 | 10 | CDAE | null | CN=[S@@](C)(=O)CCNC(=O)c1ccc(OC)cc1C | true | CCC1CCC(C(C)CCCC(C)(C)CC)C(C)C1 | c1ccccc1 | 284.381 | 77.3496 | 1.46102 | 4 | 1 |
CO[C@H](C)c1noc(CN2CCN3CCC[C@@H]3C2)n1 | 175,206,858 | BIKURDBAUKFURF-GHMZBOCLSA-N | 266.345 | 1.057 | 0 | 10 | CDAE | null | CO[C@H](C)c1noc(CN2CCN3CCC[C@@H]3C2)n1 | true | CCC(C)C1CCC(CC2CCC3CCCC3C2)C1 | c1noc(CN2CCN3CCCC3C2)n1 | 266.345 | 69.594 | 1.057 | 6 | 0 |
C[C@@H](C[C@@H](C)C(F)F)N(C)CC(=O)N1CCN(C)CC1 | 2,195,967,976 | QFCFWTLTPZGUIZ-NEPJUHHUSA-N | 291.386 | 1.372 | 0 | 10 | CDAE | null | C[C@H](C[C@H](C)N(C)CC(=O)N1CCN(C)CC1)C(F)F | false | CC1CCC(C(C)CC(C)C(C)CC(C)C(C)C)CC1 | C1CNCCN1 | 291.386 | 75.954 | 1.372 | 3 | 0 |
Cc1cnc([C@](C)(NC[C@H]2C[C@@H]2C)C(=O)O)c(C)n1 | 2,348,318,324 | KYSCUQQJIFYGIF-UPLXVJCVSA-N | 263.341 | 1.639 | 0 | 10 | CDAE | null | Cc1cnc([C@](C)(NC[C@H]2C[C@@H]2C)C(=O)O)c(C)n1 | true | CC1CCC(C(C)(CCC2CC2C)C(C)C)C(C)C1 | c1cnc(CNCC2CC2)cn1 | 263.341 | 71.7675 | 1.63884 | 4 | 2 |
CC(F)(F)[C@@H]1CCCN1C[C@H](NC1CC1)C(=O)O | 2,042,063,409 | XJKJOWHACZJXPZ-UWVGGRQHSA-N | 262.3 | 1.311 | 0 | 10 | CDAE | null | CC(F)(F)[C@@H]1CCCN1C[C@H](NC1CC1)C(=O)O | true | CC(C)C(CC1CC1)CC1CCCC1C(C)(C)C | C1CCN(CCNC2CC2)C1 | 262.3 | 62.7975 | 1.3112 | 3 | 2 |
O=C(c1cccc2c1OCCN2)N1C[C@H](F)[C@@H](F)C1 | 714,608,482 | XIWASHYIWLKUQC-UWVGGRQHSA-N | 268.263 | 1.623 | 0 | 10 | CDAE | null | O=C(c1cccc2c1OCCN2)N1C[C@H](F)[C@@H](F)C1 | true | CC1CC(C(C)C2CCCC3CCCCC32)CC1C | O=C(c1cccc2c1OCCN2)N1CCCC1 | 268.263 | 66.1222 | 1.6229 | 3 | 1 |
Cc1ccc(O[C@@H](C)C(=O)N(CCN)C(C)C)cc1 | 1,913,142,818 | CAAZSFPMPKLUIZ-ZDUSSCGKSA-N | 264.369 | 1.958 | 0 | 10 | CDAE | null | Cc1ccc(O[C@@H](C)C(=O)N(CCN)C(C)C)cc1 | true | CCCC(C(C)C)C(C)C(C)CC1CCC(C)CC1 | c1ccccc1 | 264.369 | 77.1724 | 1.95802 | 3 | 1 |
COc1nccc(C)c1CNCCN1CCSCC1 | 2,126,947,320 | WCWPLQQAMKNGHK-UHFFFAOYSA-N | 281.425 | 1.537 | 0 | 10 | CDAE | null | COc1nccc(C)c1CNCCN1CCSCC1 | true | CCC1CCCC(C)C1CCCCC1CCCCC1 | c1cncc(CNCCN2CCSCC2)c1 | 281.425 | 80.9977 | 1.53702 | 5 | 1 |
c1ncn(CCN2CCC[C@]3(CCCOC3)C2)n1 | 336,701,230 | HLOSVXMLNZWDNC-ZDUSSCGKSA-N | 250.346 | 1.171 | 0 | 10 | CDAE | null | c1ncn(CCN2CCC[C@]3(CCCOC3)C2)n1 | true | C1CCC2(CC1)CCCC(CCC1CCCC1)C2 | c1ncn(CCN2CCCC3(CCCOC3)C2)n1 | 250.346 | 68.182 | 1.1707 | 5 | 0 |
CC(C)[C@@](O)(C1CC1)[C@H](N)C[C@@H]1C[C@@]12CCOC2 | 2,077,700,630 | WDGVQSPXSBKQAB-KBUPBQIOSA-N | 253.386 | 1.928 | 0 | 10 | CDAE | null | CC(C)[C@@](O)(C1CC1)[C@H](N)C[C@@H]1C[C@@]12CCOC2 | true | CC(C)C(C)(C(C)CC1CC12CCCC2)C1CC1 | C(CC1CC1)CC1CC12CCOC2 | 253.386 | 71.0802 | 1.9275 | 3 | 2 |
CC1(C)[C@@H]2NCCC[C@H]2[C@@]1(O)C(=O)CC(F)(F)C(F)F | 2,147,306,306 | QEYAGIVQTRGYJJ-HUQFOHBGSA-N | 297.292 | 1.985 | 0 | 10 | CDAE | null | CC1(C)[C@@H]2NCCC[C@H]2[C@@]1(O)C(=O)CC(F)(F)C(F)F | true | CC(C)C(C)(C)CC(C)C1(C)C2CCCCC2C1(C)C | C1CNC2CCC2C1 | 297.292 | 63.8205 | 1.9851 | 3 | 2 |
CC[C@@H]1CCCN1C(=O)N1C[C@@H]2C[C@H]1[C@@H]2C(=O)O | 2,311,836,084 | GZJDFEZVOXDLER-ZRUFSTJUSA-N | 252.314 | 1.386 | 0 | 10 | CDAE | null | CC[C@@H]1CCCN1C(=O)N1C[C@@H]2C[C@H]1[C@@H]2C(=O)O | true | CCC1CCCC1C(C)C1CC2CC1C2C(C)C | O=C(N1CCCC1)N1CC2CC1C2 | 252.314 | 65.1418 | 1.3857 | 2 | 1 |
CCN[C@H](c1cnc(C)n1C)[C@]1(O)COC[C@@H]1C(C)C | 2,147,827,653 | GUUFXJQQRXVADI-YUELXQCFSA-N | 281.4 | 1.413 | 0 | 10 | CDAE | null | CCN[C@H](c1cnc(C)n1C)[C@]1(O)COC[C@@H]1C(C)C | true | CCCC(C1CCC(C)C1C)C1(C)CCCC1C(C)C | c1ncc(CC2CCOC2)[nH]1 | 281.4 | 78.4595 | 1.41262 | 5 | 2 |
CCOCC(=O)NCC1[C@H]2CN(C(=O)CCC3CC3)C[C@H]12 | 1,404,756,581 | ZNFJMKNKYNSHOI-ZIAGYGMSSA-N | 294.395 | 1.034 | 0 | 10 | CDAE | null | CCOCC(=O)NCC1[C@H]2CN(C(=O)CCC3CC3)C[C@H]12 | true | CCCCC(C)CCC1C2CC(C(C)CCC3CC3)CC12 | O=C(CCC1CC1)N1CC2CC2C1 | 294.395 | 78.5107 | 1.0337 | 3 | 1 |
CC1(C)CN[C@@H](C(=O)N2CCCc3cnccc32)C1 | 2,114,803,104 | LKPAAZFRNYATMG-GFCCVEGCSA-N | 259.353 | 1.749 | 0 | 10 | CDAE | null | CC1(C)CN[C@@H](C(=O)N2CCCc3cnccc32)C1 | true | CC(C1CCC(C)(C)C1)C1CCCC2CCCCC21 | O=C(C1CCCN1)N1CCCc2cnccc21 | 259.353 | 75.0997 | 1.7489 | 3 | 1 |
CC(C)[C@@H]1COC[C@@]1(CN)N(C)C(=O)OC(C)(C)C | 699,464,750 | BBSVMHZDHGLJNF-SMDDNHRTSA-N | 272.389 | 1.853 | 0 | 10 | CDAE | null | CC(C)[C@@H]1COC[C@@]1(CN)N(C)C(=O)OC(C)(C)C | true | CCC1(C(C)C(C)CC(C)(C)C)CCCC1C(C)C | C1CCOC1 | 272.389 | 74.9294 | 1.8532 | 4 | 1 |
Cc1cc(C(N)=O)cc(NCc2cccc(C(=O)O)c2)n1 | 160,840,740 | IYZUJBHLPRWWPV-UHFFFAOYSA-N | 285.303 | 1.799 | 0 | 10 | CDAE | null | Cc1cc(C(N)=O)cc(NCc2cccc(C(=O)O)c2)n1 | true | CC1CC(CCC2CCCC(C(C)C)C2)CC(C(C)C)C1 | c1ccc(CNc2ccccn2)cc1 | 285.303 | 78.2199 | 1.79922 | 4 | 3 |
CCN[C@H](CN(C)C[C@H](C)OC)[C@]1(C)CC1(F)F | 2,083,224,049 | LPWCUMDQGHPZOC-TUAOUCFPSA-N | 264.36 | 1.977 | 0 | 10 | CDAE | null | CCN[C@H](CN(C)C[C@H](C)OC)[C@]1(C)CC1(F)F | true | CCCC(CC(C)CC(C)CC)C1(C)CC1(C)C | C1CC1 | 264.36 | 69.1037 | 1.9765 | 3 | 1 |
COC(=O)[C@H](CCF)NC(=O)C(F)(F)c1nccs1 | 846,424,964 | IJCWNBZMSBVODZ-LURJTMIESA-N | 296.27 | 1.252 | 0 | 10 | CDAE | null | COC(=O)[C@H](CCF)NC(=O)C(F)(F)c1nccs1 | true | CCCC(CC(C)C(C)(C)C1CCCC1)C(C)CC | c1cscn1 | 296.27 | 60.5467 | 1.2523 | 5 | 1 |
COCCOCCCN(C)[C@@]1(CN)CCCC[C@H]1C | 2,129,750,810 | WCHAHQYDJXFJPM-HUUCEWRRSA-N | 272.433 | 1.879 | 0 | 10 | CDAE | null | COCCOCCCN(C)[C@@]1(CN)CCCC[C@H]1C | true | CCCCCCCCC(C)C1(CC)CCCCC1C | C1CCCCC1 | 272.433 | 79.3594 | 1.8789 | 4 | 1 |
CCN(CC)c1nc(N)nc(NC2CC(SC)C2)n1 | 707,192,360 | YXSVAOHFGRBRHF-UHFFFAOYSA-N | 282.417 | 1.606 | 0 | 10 | CDAE | null | CCN(CC)c1nc(N)nc(NC2CC(SC)C2)n1 | true | CCC1CC(CC2CC(C)CC(C(CC)CC)C2)C1 | c1ncnc(NC2CCC2)n1 | 282.417 | 81.7481 | 1.6059 | 7 | 2 |
CC1(C)CN(c2cc(Br)ncn2)[C@H]1CO | 1,929,745,672 | PFYKFLYNIZVFIA-ZETCQYMHSA-N | 272.146 | 1.446 | 0 | 10 | CDAE | null | CC1(C)CN(c2cc(Br)ncn2)[C@H]1CO | true | CCC1C(C2CCCC(C)C2)CC1(C)C | c1cc(N2CCC2)ncn1 | 272.146 | 61.7328 | 1.4462 | 4 | 1 |
CC(C)CNC[C@@H]1CCC[C@@H]1NC(=O)Cn1ccnc1 | 1,445,116,362 | QGHXPVDPFNXCDO-KBPBESRZSA-N | 278.4 | 1.414 | 0 | 10 | CDAE | null | CC(C)CNC[C@@H]1CCC[C@@H]1NC(=O)Cn1ccnc1 | true | CC(C)CCCC1CCCC1CC(C)CC1CCCC1 | O=C(Cn1ccnc1)NC1CCCC1 | 278.4 | 79.2064 | 1.4136 | 4 | 2 |
CC[C@H](N)[C@@H]1CCCCN1C(=O)c1cc(C)nc(C)n1 | 2,177,380,144 | UOUVQRHPNUDXMN-JSGCOSHPSA-N | 276.384 | 1.825 | 0 | 10 | CDAE | null | CC[C@H](N)[C@@H]1CCCCN1C(=O)c1cc(C)nc(C)n1 | true | CCC(C)C1CCCCC1C(C)C1CC(C)CC(C)C1 | O=C(c1ccncn1)N1CCCCC1 | 276.384 | 78.4479 | 1.82544 | 4 | 1 |
COCCNC(=O)[C@@H](C)N(C)C[C@H](C)OC(C)(C)C | 1,883,578,581 | FHZWGPKMDCMPSQ-NWDGAFQWSA-N | 274.405 | 1.273 | 0 | 10 | CDAE | null | COCCNC(=O)[C@@H](C)N(C)C[C@H](C)OC(C)(C)C | true | CCCCCC(C)C(C)C(C)CC(C)CC(C)(C)C | 274.405 | 77.2777 | 1.2729 | 4 | 1 | |
CN(C1CC2(CSC2)C1)[C@@H]1CCNCC1(F)F | 2,307,787,641 | ADUWQTOSIMBRSO-SNVBAGLBSA-N | 262.369 | 1.811 | 0 | 10 | CDAE | null | CN(C1CC2(CSC2)C1)[C@@H]1CCNCC1(F)F | true | CC(C1CC2(CCC2)C1)C1CCCCC1(C)C | C1CC(NC2CC3(CSC3)C2)CCN1 | 262.369 | 66.7647 | 1.811 | 3 | 1 |
C1CCn2c(nnc2CNC[C@@H]2CCC3(CCC3)O2)C1 | 711,489,031 | UPPUCHXPTZAZSH-LBPRGKRZSA-N | 276.384 | 1.806 | 0 | 10 | CDAE | null | C1CCn2c(nnc2CNC[C@@H]2CCC3(CCC3)O2)C1 | true | C1CCC2C(C1)CCC2CCCC1CCC2(CCC2)C1 | C1CCn2c(nnc2CNCC2CCC3(CCC3)O2)C1 | 276.384 | 75.3557 | 1.8057 | 5 | 1 |
COC(C)(C)[C@H](O)CN(C)C[C@@H]1CCC2(CC2)CO1 | 2,140,296,350 | XFYRANLGIOCXJT-QWHCGFSZSA-N | 271.401 | 1.663 | 0 | 10 | CDAE | null | COC(C)(C)[C@H](O)CN(C)C[C@@H]1CCC2(CC2)CO1 | true | CCC(C)(C)C(C)CC(C)CC1CCC2(CC1)CC2 | C1COCC2(C1)CC2 | 271.401 | 75.2328 | 1.6633 | 4 | 1 |
CC(C)(C)N1CCC[C@@]2(C[C@H](N)CCS2(=O)=O)C1 | 2,040,835,032 | ZHJRBXBBQLWEHF-DGCLKSJQSA-N | 274.43 | 1.155 | 0 | 10 | CDAE | null | CC(C)(C)N1CCC[C@@]2(C[C@H](N)CCS2(=O)=O)C1 | true | CC1CCC(C)(C)C2(CCCC(C(C)(C)C)C2)C1 | O=S1(=O)CCCCC12CCCNC2 | 274.43 | 74.2872 | 1.1554 | 4 | 1 |
CCn1nccc1[C@H](NN)[C@@H]1[C@H](C)O[C@@H](C)[C@@H]1C | 253,016,375 | VOHQBFRAXNRZCA-SXTJYALSSA-N | 252.362 | 1.467 | 0 | 10 | CDAE | null | CCn1nccc1[C@H](NN)[C@H]1[C@@H](C)[C@H](C)O[C@H]1C | false | CCC1CCCC1C(CC)C1C(C)CC(C)C1C | c1cc(CC2CCOC2)[nH]n1 | 252.362 | 70.6281 | 1.4669 | 5 | 2 |
C[Si]1(C)CCN(C[C@@H]2CCCS2(=O)=O)CC1 | 1,986,560,934 | UAQIWAPXDIYXSW-NSHDSACASA-N | 261.463 | 1.588 | 0 | 10 | CDAE | null | C[Si]1(C)CCN(C[C@@H]2CCCS2(=O)=O)CC1 | true | CC1(C)CCC(CC2CCCC2(C)C)CC1 | O=S1(=O)CCCC1CN1CC[SiH2]CC1 | 261.463 | 70.3448 | 1.5876 | 3 | 0 |
COc1cc(Cl)sc1N[C@H]1CO[C@@H]2CNC[C@@H]21 | 2,298,806,894 | AUWZYCVMNXMDMU-BKPPORCPSA-N | 274.773 | 1.809 | 0 | 10 | CDAE | null | COc1cc(Cl)sc1N[C@H]1CO[C@@H]2CNC[C@H]12 | false | CCC1CC(C)CC1CC1CCC2CCCC21 | c1csc(NC2COC3CNCC23)c1 | 274.773 | 69.3914 | 1.8088 | 5 | 2 |
C[C@H](CCCN)N1CCC[C@H](N2CCOC2=O)C1 | 2,051,715,720 | BEKXRPKIFHJRLM-NEPJUHHUSA-N | 255.362 | 1.03 | 0 | 10 | CDAE | null | C[C@H](CCCN)N1CCC[C@H](N2CCOC2=O)C1 | true | CCCCC(C)C1CCCC(C2CCCC2C)C1 | O=C1OCCN1C1CCCNC1 | 255.362 | 70.3994 | 1.0304 | 4 | 1 |
CC(C)NC[C@@H](O)CN(C)C[C@H]1[C@@H]2CCC(F)(F)[C@@H]21 | 2,330,176,644 | IRXGWZQJFPMRDR-VOAKCMCISA-N | 276.371 | 1.568 | 0 | 10 | CDAE | null | CC(C)NC[C@@H](O)CN(C)C[C@H]1[C@@H]2CCC(F)(F)[C@@H]21 | true | CC(C)CCC(C)CC(C)CC1C2CCC(C)(C)C21 | C1CC2CC2C1 | 276.371 | 71.2935 | 1.5684 | 3 | 2 |
CN[C@H](C)[C@@H](C)NC(=O)COc1ccc(Cl)cc1 | 721,623,741 | NQIGMYFTWHGXFO-NXEZZACHSA-N | 270.76 | 1.831 | 0 | 10 | CDAE | null | CN[C@H](C)[C@@H](C)NC(=O)COc1ccc(Cl)cc1 | true | CCC(C)C(C)CC(C)CCC1CCC(C)CC1 | c1ccccc1 | 270.76 | 73.0734 | 1.8314 | 3 | 2 |
CN1C[C@@H]2CCC[C@@H](N(C)CC3CCNCC3)[C@H]2C1 | 2,096,531,619 | BJEATEWRIOVMQD-HRCADAONSA-N | 265.445 | 1.648 | 0 | 10 | CDAE | null | CN1C[C@@H]2CCC[C@@H](N(C)CC3CCNCC3)[C@H]2C1 | true | CC1CC2CCCC(C(C)CC3CCCCC3)C2C1 | C1CC2CNCC2C(NCC2CCNCC2)C1 | 265.445 | 80.3397 | 1.6481 | 3 | 1 |
OCc1cc(F)cc(N2CC3(C2)OCCC[C@H]3O)c1 | 2,103,415,220 | XYSOSXBTPVWKDE-CYBMUJFWSA-N | 267.3 | 1.048 | 0 | 10 | CDAE | null | OCc1cc(F)cc(N2CC3(C2)OCCC[C@H]3O)c1 | true | CCC1CC(C)CC(C2CC3(CCCCC3C)C2)C1 | c1ccc(N2CC3(CCCCO3)C2)cc1 | 267.3 | 68.4596 | 1.0481 | 4 | 2 |
CC(C)(C)C1(O)CCN([C@@H]2[C@@H]3CNC[C@H]2C3)CC1 | 2,258,314,465 | YXJGSTDVAWGHFO-ITGUQSILSA-N | 252.402 | 1.467 | 0 | 10 | CDAE | null | CC(C)(C)C1(O)CCN([C@@H]2[C@@H]3CNC[C@H]2C3)CC1 | true | CC(C)(C)C1(C)CCC(C2C3CCCC2C3)CC1 | C1CCN(C2C3CNCC2C3)CC1 | 252.402 | 73.4665 | 1.4673 | 3 | 2 |
COCc1cccc(COC)c1[C@H](O)[C@H](O)C1CC1 | 2,138,337,039 | KQUCPAQFYGIWBE-CABCVRRESA-N | 266.337 | 1.784 | 0 | 10 | CDAE | null | COCc1cccc(COC)c1[C@H](O)[C@H](O)C1CC1 | true | CCCC1CCCC(CCC)C1C(C)C(C)C1CC1 | c1ccc(CCC2CC2)cc1 | 266.337 | 71.5586 | 1.7837 | 4 | 2 |
O=C(O)c1cc(N2CC[C@@](CO)(c3ccccc3)C2)ccn1 | 650,770,914 | HQTWMYARHFQIJJ-QGZVFWFLSA-N | 298.342 | 1.92 | 0 | 10 | CDAE | null | O=C(O)c1cc(N2CC[C@@](CO)(c3ccccc3)C2)ccn1 | true | CCC1(C2CCCCC2)CCC(C2CCCC(C(C)C)C2)C1 | c1ccc(C2CCN(c3ccncc3)C2)cc1 | 298.342 | 83.2321 | 1.9202 | 4 | 2 |
CCC[C@](C)(N)C(=O)Nc1snc(C)c1C(=O)O | 93,014,596 | AUBAXFBICBZILR-NSHDSACASA-N | 271.342 | 1.606 | 0 | 10 | CDAE | null | CCC[C@](C)(N)C(=O)Nc1snc(C)c1C(=O)O | true | CCCC(C)(C)C(C)CC1CCC(C)C1C(C)C | c1cnsc1 | 271.342 | 69.9404 | 1.60572 | 5 | 3 |
COc1ccc(SCC(=O)N[C@H]2CC[C@@H]2CN)cc1 | 2,128,620,098 | QSJRLHDIZCWHOS-MFKMUULPSA-N | 280.393 | 1.641 | 0 | 10 | CDAE | null | COc1ccc(SCC(=O)N[C@H]2CC[C@@H]2CN)cc1 | true | CCC1CCC(CCC(C)CC2CCC2CC)CC1 | O=C(CSc1ccccc1)NC1CCC1 | 280.393 | 77.4271 | 1.6408 | 4 | 2 |
C[C@@H]1CCN(c2cncc(F)c2CO)C[C@@H]1CO | 2,027,423,686 | ZGMHJZUZFKMRAO-NXEZZACHSA-N | 254.305 | 1.168 | 0 | 10 | CDAE | null | C[C@@H]1CCN(c2cncc(F)c2CO)C[C@@H]1CO | true | CCC1CC(C2CCCC(C)C2CC)CCC1C | c1cncc(N2CCCCC2)c1 | 254.305 | 66.6876 | 1.1677 | 4 | 2 |
Cc1ocnc1CCN[C@H]1CCCN(C(C)C)C1 | 2,065,674,775 | DEEHHMSTAMAQOM-ZDUSSCGKSA-N | 251.374 | 1.988 | 0 | 10 | CDAE | null | Cc1ocnc1CCN[C@H]1CCCN(C(C)C)C1 | true | CC(C)C1CCCC(CCCC2CCCC2C)C1 | c1nc(CCNC2CCCNC2)co1 | 251.374 | 72.6777 | 1.98792 | 4 | 1 |
O=C(O)CC1(C(=O)N[C@@H]2CO[C@H](C(F)(F)F)C2)CC1 | 2,129,089,273 | FPJFYNLMGJLISO-BQBZGAKWSA-N | 281.23 | 1.077 | 0 | 10 | CDAE | null | O=C(O)CC1(C(=O)N[C@@H]2CO[C@H](C(F)(F)F)C2)CC1 | true | CC(C)CC1(C(C)CC2CCC(C(C)(C)C)C2)CC1 | O=C(NC1CCOC1)C1CC1 | 281.23 | 56.2625 | 1.0773 | 3 | 2 |
C[C@H](N)[C@@H](C)C(=O)N1CCCC[C@@H]1c1ncon1 | 2,051,107,962 | LCNYONZJIZTCRO-KXUCPTDWSA-N | 252.318 | 1.107 | 0 | 10 | CDAE | null | C[C@H](N)[C@@H](C)C(=O)N1CCCC[C@@H]1c1ncon1 | true | CC(C)C(C)C(C)C1CCCCC1C1CCCC1 | c1nc(C2CCCCN2)no1 | 252.318 | 65.4164 | 1.1065 | 5 | 1 |
COCc1cc(N2C[C@@H]3C[C@H]4C[C@H]3[C@H]2[C@H]4O)ccn1 | 2,226,231,907 | GOSRWWUGVWFVPO-REALQLAVSA-N | 260.337 | 1.434 | 0 | 10 | CDAE | null | COCc1cc(N2C[C@@H]3C[C@H]4C[C@H]3[C@H]2[C@H]4O)ccn1 | true | CCCC1CCCC(C2CC3CC4CC3C2C4C)C1 | c1cc(N2CC3CC4CC3C2C4)ccn1 | 260.337 | 71.7948 | 1.4335 | 4 | 1 |
CN(C[C@H]1CCC[C@H]1O)C(=O)N(C)C1(CC(=O)O)CC1 | 1,926,899,812 | MCJNZPYHDKQYNE-GHMZBOCLSA-N | 284.356 | 1.138 | 0 | 10 | CDAE | null | CN(C[C@H]1CCC[C@H]1O)C(=O)N(C)C1(CC(=O)O)CC1 | true | CC(C)CC1(C(C)C(C)C(C)CC2CCCC2C)CC1 | O=C(NCC1CCCC1)NC1CC1 | 284.356 | 73.3546 | 1.1383 | 3 | 2 |
O=C(O)[C@@]12CCO[C@H]1CN(CC1CCCCC1)C2 | 2,264,318,112 | DXQUIBKSYXQNIP-GXTWGEPZSA-N | 253.342 | 1.742 | 0 | 10 | CDAE | null | O=C(O)[C@@]12CCO[C@H]1CN(CC1CCCCC1)C2 | true | CC(C)C12CCCC1CC(CC1CCCCC1)C2 | C1CCC(CN2CC3CCOC3C2)CC1 | 253.342 | 67.4408 | 1.7422 | 3 | 1 |
COCCCN1CC[C@@H]2[C@@H]1CCCN2C(=O)[C@@H]1CCOC1 | 1,484,451,859 | AXRPUZMMLCTZAD-QLFBSQMISA-N | 296.411 | 1.125 | 0 | 10 | CDAE | null | COCCCN1CC[C@@H]2[C@@H]1CCCN2C(=O)[C@@H]1CCOC1 | true | CCCCCC1CCC2C1CCCC2C(C)C1CCCC1 | O=C(C1CCOC1)N1CCCC2NCCC21 | 296.411 | 80.132 | 1.1247 | 4 | 0 |
C[C@H]1C[C@@H](CNCCCN2CCN(C)C2=O)CCS1 | 2,103,469,902 | KISKABSSALCJFQ-STQMWFEESA-N | 285.457 | 1.865 | 0 | 10 | CDAE | null | C[C@H]1C[C@@H](CNCCCN2CCN(C)C2=O)CCS1 | true | CC1CCCC(CCCCCC2CCC(C)C2C)C1 | O=C1NCCN1CCCNCC1CCSCC1 | 285.457 | 81.7297 | 1.8652 | 3 | 1 |
Cn1nc(O)cc1C(=O)NC[C@@H]1CC12CC(F)(F)C2 | 2,132,876,164 | QDSOXTFJNBVUJC-ZETCQYMHSA-N | 271.267 | 1.291 | 0 | 10 | CDAE | null | Cn1nc(O)cc1C(=O)NC[C@@H]1CC12CC(F)(F)C2 | true | CC1CC(C)C(C(C)CCC2CC23CC(C)(C)C3)C1 | O=C(NCC1CC12CCC2)c1ccn[nH]1 | 271.267 | 61.927 | 1.2909 | 4 | 2 |
CCCC1CCC(Cn2cc([C@H](N)CO)nn2)CC1 | 1,878,343,375 | KCTLGMAVWRLJDW-WXRRBKDZSA-N | 266.389 | 1.877 | 0 | 10 | CDAE | null | CCCC1CCC(Cn2cc([C@H](N)CO)nn2)CC1 | true | CCCC1CCC(CC2CCC(C(C)CC)C2)CC1 | c1cn(CC2CCCCC2)nn1 | 266.389 | 74.3922 | 1.8767 | 5 | 2 |
COC(=O)[C@@]1(CNC(=O)C(C2CC2)C2CC2)CCOC1 | 1,440,228,060 | OPZHBYNEZRYSRE-OAHLLOKOSA-N | 281.352 | 1.119 | 0 | 10 | CDAE | null | COC(=O)[C@@]1(CNC(=O)C(C2CC2)C2CC2)CCOC1 | true | CCC(C)C1(CCC(C)C(C2CC2)C2CC2)CCCC1 | O=C(NCC1CCOC1)C(C1CC1)C1CC1 | 281.352 | 71.8327 | 1.1185 | 4 | 1 |
C1CSC[C@H](C2CC2)N(CC2=NO[C@@H]3CNC[C@H]23)C1 | 2,132,212,190 | QMHRNGXKULFYBK-MRVWCRGKSA-N | 281.425 | 1.178 | 0 | 10 | CDAE | null | C1CSC[C@H](C2CC2)N(CC2=NO[C@@H]3CNC[C@H]23)C1 | true | C1CCC(CC2CCC3CCCC32)C(C2CC2)CC1 | C1CSCC(C2CC2)N(CC2=NOC3CNCC23)C1 | 281.425 | 78.6947 | 1.1781 | 5 | 1 |
C[C@H](O)[C@@H]1CN(c2c(F)c(F)nc(F)c2F)CCO1 | 840,385,822 | LNQTYUKJFBIESZ-WDSKDSINSA-N | 280.221 | 1.224 | 0 | 10 | CDAE | null | C[C@H](O)[C@@H]1CN(c2c(F)c(F)nc(F)c2F)CCO1 | true | CC(C)C1CCCC(C2C(C)C(C)CC(C)C2C)C1 | c1cc(N2CCOCC2)ccn1 | 280.221 | 57.7028 | 1.224 | 4 | 1 |
COC[C@H]1CCCCN1c1nccc(CNC(C)C)n1 | 723,345,813 | XCCYMALKZGSTGQ-CQSZACIVSA-N | 278.4 | 1.98 | 0 | 10 | CDAE | null | COC[C@H]1CCCCN1c1nccc(CNC(C)C)n1 | true | CCCC1CCCCC1C1CCCC(CCC(C)C)C1 | c1cnc(N2CCCCC2)nc1 | 278.4 | 80.8687 | 1.9799 | 5 | 1 |
CCSC1CN(C(=O)N[C@H]2C[C@H](C(=O)O)C2(C)C)C1 | 1,876,756,230 | QZHZYFKCOUVKOH-ZJUUUORDSA-N | 286.397 | 1.633 | 0 | 10 | CDAE | null | CCSC1CN(C(=O)N[C@H]2C[C@H](C(=O)O)C2(C)C)C1 | true | CCCC1CC(C(C)CC2CC(C(C)C)C2(C)C)C1 | O=C(NC1CCC1)N1CCC1 | 286.397 | 75.3365 | 1.6326 | 3 | 2 |
CC(C)c1nc(O)cc(O[C@H]2C[C@@H]3C[C@H]2C[C@@H]3N)n1 | 2,330,928,430 | QMRNZFUMYBJLFB-NAKRPEOUSA-N | 263.341 | 1.81 | 0 | 10 | CDAE | null | CC(C)c1nc(O)cc(O[C@H]2C[C@@H]3C[C@H]2C[C@@H]3N)n1 | true | CC1CC(CC2CC3CC2CC3C)CC(C(C)C)C1 | c1cc(OC2CC3CCC2C3)ncn1 | 263.341 | 71.0082 | 1.8102 | 5 | 2 |
COC1(OC)CC(CNC[C@]2(N)CCC[C@H]3C[C@@H]32)C1 | 2,100,578,471 | YVZIXXDBBHGBKK-MELADBBJSA-N | 268.401 | 1.493 | 0 | 10 | CDAE | null | COC1(OC)CC(CNC[C@]2(N)CCC[C@H]3C[C@@H]32)C1 | true | CCC1(CC)CC(CCCC2(C)CCCC3CC32)C1 | C1CC(CNCC2CCCC3CC23)C1 | 268.401 | 74.7091 | 1.4926 | 4 | 2 |
C[C@@H](CC(=O)NCC1=CCN(C)CC1)n1cccc1 | 540,541,598 | BRLMTKPBPXWKBQ-ZDUSSCGKSA-N | 261.369 | 1.817 | 0 | 10 | CDAE | null | C[C@@H](CC(=O)NCC1=CCN(C)CC1)n1cccc1 | true | CC1CCC(CCC(C)CC(C)C2CCCC2)CC1 | O=C(CCn1cccc1)NCC1=CCNCC1 | 261.369 | 76.9667 | 1.8173 | 3 | 1 |
Nc1ccc2cc[nH]c(=NCCCC3(O)CC3)c2c1 | 2,270,195,555 | KAQCSILWWYKQIB-UHFFFAOYSA-N | 257.337 | 1.956 | 0 | 10 | CDAE | null | Nc1ccc2cc[nH]c(=NCCCC3(O)CC3)c2c1 | true | CC1CCC2CCCC(CCCCC3(C)CC3)C2C1 | c1ccc2c(=NCCCC3CC3)[nH]ccc2c1 | 257.337 | 76.5589 | 1.9559 | 3 | 3 |
C[C@@H]1C[C@@H]2CN(C(=O)c3ccc(N)c(O)c3)CCN2C1 | 2,181,288,669 | JYMRPKXBFULIOC-ZYHUDNBSSA-N | 275.352 | 1.141 | 0 | 10 | CDAE | null | C[C@@H]1C[C@@H]2CN(C(=O)c3ccc(N)c(O)c3)CCN2C1 | true | CC1CC2CCC(C(C)C3CCC(C)C(C)C3)CC2C1 | O=C(c1ccccc1)N1CCN2CCCC2C1 | 275.352 | 77.5647 | 1.1406 | 4 | 2 |
CSCCNCC(=O)N(C)C[C@H]1C[C@H]1C(C)(F)F | 2,045,952,052 | VGBDRJWVSJSXKC-NXEZZACHSA-N | 280.384 | 1.689 | 0 | 10 | CDAE | null | CSCCNCC(=O)N(C)C[C@H]1C[C@H]1C(C)(F)F | true | CCCCCCC(C)C(C)CC1CC1C(C)(C)C | C1CC1 | 280.384 | 71.1067 | 1.6887 | 3 | 1 |
C[C@@H](Cc1ccccn1)NS(=O)(=O)c1ncccc1F | 694,037,844 | VPRACWLABCKNBO-JTQLQIEISA-N | 295.339 | 1.525 | 0 | 10 | CDAE | null | C[C@@H](Cc1ccccn1)NS(=O)(=O)c1ncccc1F | true | CC(CC1CCCCC1)CC(C)(C)C1CCCCC1C | O=S(=O)(NCCc1ccccn1)c1ccccn1 | 295.339 | 71.9195 | 1.5252 | 4 | 1 |
O=C(O)C[C@H]1CC[C@@H]1NC(=O)N1C[C@H]2C[C@H]1[C@@H]1C[C@H]21 | 2,331,458,228 | IHWPUUKKXOEODA-JKCCIXDMSA-N | 264.325 | 1.29 | 0 | 10 | CDAE | null | O=C(O)C[C@H]1CC[C@@H]1NC(=O)N1C[C@H]2C[C@H]1[C@@H]1C[C@H]21 | true | CC(C)CC1CCC1CC(C)C1CC2CC1C1CC21 | O=C(NC1CCC1)N1CC2CC1C1CC21 | 264.325 | 67.4945 | 1.2895 | 2 | 2 |
O=C(O)[C@H]1C[C@@H]2[C@H]1CCN2C[C@@H]1C[C@H]2CC[C@@H]1O2 | 2,313,124,998 | QVYUFBNKWAVIGI-JOGIVDDZSA-N | 251.326 | 1.349 | 0 | 10 | CDAE | null | O=C(O)[C@H]1C[C@@H]2[C@H]1CCN2C[C@@H]1C[C@H]2CC[C@@H]1O2 | true | CC(C)C1CC2C(CC3CC4CCC3C4)CCC12 | C1CC2OC1CC2CN1CCC2CCC21 | 251.326 | 65.2128 | 1.3489 | 3 | 1 |
Cc1coc(N2CC[C@@H](C(F)(F)F)[C@@H](CN)C2)n1 | 2,032,828,513 | HKKKXLWFJJVKIY-DTWKUNHWSA-N | 263.263 | 1.947 | 0 | 10 | CDAE | null | Cc1coc(N2CC[C@@H](C(F)(F)F)[C@@H](CN)C2)n1 | true | CCC1CC(C2CCC(C)C2)CCC1C(C)(C)C | c1coc(N2CCCCC2)n1 | 263.263 | 60.1594 | 1.94652 | 4 | 1 |
CC1(C)CC[C@@H](C(=O)N[C@@H]2C[C@H]3C[C@H]2[C@H](CO)C3)O1 | 889,378,741 | NTIJBVJLPLVIBW-SJHCENCUSA-N | 267.369 | 1.467 | 0 | 10 | CDAE | null | CC1(C)CC[C@@H](C(=O)N[C@@H]2C[C@@H]3C[C@@H](CO)[C@@H]2C3)O1 | false | CCC1CC2CC(CC(C)C3CCC(C)(C)C3)C1C2 | O=C(NC1CC2CCC1C2)C1CCCO1 | 267.369 | 71.5235 | 1.4672 | 3 | 2 |
CCN(C)C[C@@H](O)CN1C[C@@H](C)Cc2ccccc21 | 382,463,845 | ZAFUWNJSVDFNRD-DZGCQCFKSA-N | 262.397 | 1.998 | 0 | 10 | CDAE | null | CCN(C)C[C@@H](O)CN1C[C@@H](C)Cc2ccccc21 | true | CCC(C)CC(C)CC1CC(C)CC2CCCCC21 | c1ccc2c(c1)CCCN2 | 262.397 | 80.7008 | 1.9978 | 3 | 1 |
CC(C)(C)c1ccc(N2C[C@H]3[C@H](O)CS[C@H]3C2)nn1 | 585,384,638 | UPAKSAPSMDBAIX-AXFHLTTASA-N | 279.409 | 1.687 | 0 | 10 | CDAE | null | CC(C)(C)c1ccc(N2C[C@H]3[C@H](O)CS[C@H]3C2)nn1 | true | CC1CCC2CC(C3CCC(C(C)(C)C)CC3)CC12 | c1cnnc(N2CC3CCSC3C2)c1 | 279.409 | 78.6878 | 1.6866 | 5 | 1 |
CC[C@@H]1CCOC[C@@H]1Oc1ccnc(C(N)=S)n1 | 2,035,086,475 | JMBPRLMFFXQPKC-BDAKNGLRSA-N | 267.354 | 1.305 | 0 | 10 | CDAE | null | CC[C@@H]1CCOC[C@@H]1Oc1ccnc(C(N)=S)n1 | true | CCC1CCCCC1CC1CCCC(C(C)C)C1 | c1cc(OC2CCCOC2)ncn1 | 267.354 | 71.5524 | 1.3047 | 5 | 1 |
C[C@]12C[C@H](C1)[C@@H](C(=O)NCC1CC3(CCN3)C1)CO2 | 2,337,684,509 | ZMZWWLIHTJNUMK-GEZLUDTHSA-N | 264.369 | 1.06 | 0 | 10 | CDAE | null | C[C@]12C[C@H](C1)[C@@H](C(=O)NCC1CC3(CCN3)C1)CO2 | true | CC(CCC1CC2(CCC2)C1)C1CCC2(C)CC1C2 | O=C(NCC1CC2(CCN2)C1)C1COC2CC1C2 | 264.369 | 71.6554 | 1.0598 | 3 | 2 |
CCC[C@H]1C[C@@H]1COc1nc(=N)[nH]c(Cl)c1N | 2,022,602,417 | UJULTKQGXIPVFP-NKWVEPMBSA-N | 256.737 | 1.94 | 0 | 10 | CDAE | null | CCC[C@H]1C[C@@H]1COc1nc(=N)[nH]c(Cl)c1N | true | CCCC1CC1CCC1CC(C)CC(C)C1C | N=c1nc(OCC2CC2)cc[nH]1 | 256.737 | 65.8648 | 1.93977 | 4 | 3 |
CCNC/C=C\CNC(=O)[C@@H](Cc1ccccc1)OC | 1,699,344,664 | GWOIJRUSFXUCDW-ZPIQOJFGSA-N | 276.38 | 1.526 | 0 | 10 | CDAE | null | CCNC/C=C\CNC(=O)[C@@H](Cc1ccccc1)OC | true | CCCCCCCCC(C)C(CC)CC1CCCCC1 | c1ccccc1 | 276.38 | 81.6364 | 1.526 | 3 | 2 |
OCc1cc(N2CCC=C[C@@H]2CO)c(Cl)cn1 | 2,299,687,714 | IYOFVEARCVMFSA-SNVBAGLBSA-N | 254.717 | 1.355 | 0 | 10 | CDAE | null | OCc1cc(N2CCC=C[C@@H]2CO)c(Cl)cn1 | true | CCC1CCC(C)C(C2CCCCC2CC)C1 | C1=CCN(c2ccncc2)CC1 | 254.717 | 67.1466 | 1.3545 | 4 | 2 |
Cc1nc(CNC(=O)c2ccc(CN)nc2)cs1 | 1,923,089,825 | XSWCKSXLEZUICY-UHFFFAOYSA-N | 262.338 | 1.235 | 0 | 10 | CDAE | null | Cc1nc(CNC(=O)c2ccc(CN)nc2)cs1 | true | CCC1CCC(C(C)CCC2CCC(C)C2)CC1 | O=C(NCc1cscn1)c1cccnc1 | 262.338 | 70.1496 | 1.23522 | 5 | 2 |
FC(F)(F)[C@@H]1CNC[C@@H](N2C[C@@H]3CCO[C@@H]3C2)C1 | 2,309,499,053 | WRYPGFPDBDFJKR-XWLWVQCSSA-N | 264.291 | 1.248 | 0 | 10 | CDAE | null | FC(F)(F)[C@@H]1CNC[C@@H](N2C[C@@H]3CCO[C@@H]3C2)C1 | true | CC(C)(C)C1CCCC(C2CC3CCCC3C2)C1 | C1CNCC(N2CC3CCOC3C2)C1 | 264.291 | 60.2397 | 1.2475 | 3 | 1 |
Cc1ncc2[nH]c(=N)n([C@@]34CC[C@@](C)(C3)OC4)c2n1 | 2,271,066,856 | VLRFAONPJFVZRY-STQMWFEESA-N | 259.313 | 1.215 | 0 | 10 | CDAE | null | Cc1ncc2[nH]c(=N)n([C@@]34CC[C@@](C)(C3)OC4)c2n1 | true | CC1CCC2CC(C)C(C34CCC(C)(CC3)C4)C2C1 | N=c1[nH]c2cncnc2n1C12CCC(C1)OC2 | 259.313 | 68.6524 | 1.21539 | 5 | 2 |
CN(Cc1ccn2cnnc2c1)C[C@]12CNC[C@@]1(C)C2 | 2,188,171,968 | ILJFOMRUOJUTNU-CABCVRRESA-N | 271.368 | 1.161 | 0 | 10 | CDAE | null | CN(Cc1ccn2cnnc2c1)C[C@]12CNC[C@@]1(C)C2 | true | CC(CC1CCC2CCCC2C1)CC12CCCC1(C)C2 | c1cn2cnnc2cc1CNCC12CNCC1C2 | 271.368 | 77.3477 | 1.1607 | 5 | 1 |
CC[C@](C)(CN)C(=O)N1CC[C@@H](O)CC12CCC2 | 2,050,626,301 | POTXFXSVPVXJSB-DGCLKSJQSA-N | 254.374 | 1.267 | 0 | 10 | CDAE | null | CC[C@](C)(CN)C(=O)N1CC[C@@H](O)CC12CCC2 | true | CCC(C)(CC)C(C)C1CCC(C)CC12CCC2 | C1CCC2(CCC2)NC1 | 254.374 | 70.9882 | 1.2674 | 3 | 2 |
Cc1cc(NC(=O)c2cc(CN)[nH]n2)ccc1C(=O)O | 1,971,306,734 | DXTDRGXGRZOHGD-UHFFFAOYSA-N | 274.28 | 1.127 | 0 | 10 | CDAE | null | Cc1cc(NC(=O)c2cc(CN)[nH]n2)ccc1C(=O)O | true | CCC1CCC(C(C)CC2CCC(C(C)C)C(C)C2)C1 | O=C(Nc1ccccc1)c1cc[nH]n1 | 274.28 | 72.5706 | 1.12732 | 4 | 4 |
CC(C)(C)OC(=O)N1C[C@@H]2[C@@H](CC[C@H]2NCCCCO)C1 | 1,930,030,021 | DJXIFCLGMPAFAK-BFHYXJOUSA-N | 298.427 | 1.994 | 0 | 10 | CDAE | null | CC(C)(C)OC(=O)N1C[C@@H]2CC[C@@H](NCCCCO)[C@@H]2C1 | false | CCCCCCC1CCC2CC(C(C)CC(C)(C)C)CC12 | C1CC2CNCC2C1 | 298.427 | 82.1315 | 1.994 | 4 | 2 |
COCCC(=O)N[C@H]1CCN(CCCCCF)C1 | 1,266,299,597 | UMRQMJAZICMLAV-LBPRGKRZSA-N | 260.353 | 1.353 | 0 | 10 | CDAE | null | COCCC(=O)N[C@H]1CCN(CCCCCF)C1 | true | CCCCCCC1CCC(CC(C)CCCC)C1 | C1CCNC1 | 260.353 | 69.3067 | 1.3532 | 3 | 1 |
CC(C)[C@@H]1CC[C@@](N[C@@H]2CCN(C)C2=O)(C(=O)O)C1 | 2,351,239,276 | VLWIMIUCBLLHDN-GYSYKLTISA-N | 268.357 | 1.086 | 0 | 10 | CDAE | null | CC(C)[C@@H]1CC[C@@](N[C@@H]2CCN(C)C2=O)(C(=O)O)C1 | true | CC(C)C1CCC(CC2CCC(C)C2C)(C(C)C)C1 | O=C1NCCC1NC1CCCC1 | 268.357 | 71.7235 | 1.0862 | 3 | 2 |
O=C(C[C@@H]1CC[C@@H]2C[C@H]12)[C@@]1(O)CO[C@@]2(CCCOC2)C1 | 2,191,184,047 | CSXPRSJEPJDLMO-FDICVXPISA-N | 280.364 | 1.692 | 0 | 10 | CDAE | null | O=C(C[C@@H]1CC[C@@H]2C[C@@H]21)[C@@]1(O)CO[C@@]2(CCCOC2)C1 | false | CC(CC1CCC2CC21)C1(C)CCC2(CCCCC2)C1 | O=C(CC1CCC2CC12)C1COC2(CCCOC2)C1 | 280.364 | 72.2478 | 1.6923 | 4 | 1 |
COCC12CC(COC3(C(F)(F)F)CNC3)(CO1)C2 | 2,141,143,969 | BIRJFVUXVYNTQG-UHFFFAOYSA-N | 281.274 | 1.103 | 0 | 10 | CDAE | null | COCC12CC(COC3(C(F)(F)F)CNC3)(CO1)C2 | true | CCCC12CCC(CCC3(C(C)(C)C)CCC3)(C1)C2 | C1NCC1OCC12COC(C1)C2 | 281.274 | 59.8337 | 1.1029 | 4 | 1 |
O=C(C[C@@H]1C=CCCC1)N1CCC[C@H]1CNCCCO | 1,277,873,474 | HJFZOCOPYADGSR-CABCVRRESA-N | 280.412 | 1.696 | 0 | 10 | CDAE | null | O=C(C[C@@H]1C=CCCC1)N1CCC[C@H]1CNCCCO | true | CCCCCCC1CCCC1C(C)CC1CCCCC1 | O=C(CC1C=CCCC1)N1CCCC1 | 280.412 | 80.4055 | 1.6958 | 3 | 2 |
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