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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CO[C@@H]1CCN(C(=O)c2cc(N)cc(Cl)c2)C[C@H]1OC | 2,199,552,606 | BDFFXROLZDXILU-CHWSQXEVSA-N | 298.77 | 1.798 | 0 | 10 | CDAE | null | CO[C@@H]1CCN(C(=O)c2cc(N)cc(Cl)c2)C[C@H]1OC | true | CCC1CCC(C(C)C2CC(C)CC(C)C2)CC1CC | O=C(c1ccccc1)N1CCCCC1 | 298.77 | 77.9789 | 1.7981 | 4 | 1 |
Cc1cc([C@H](O)C(=O)[C@@H](C)C[C@@H]2CCOC2)n(C)n1 | 2,352,987,132 | OISHFSBCPKOXQH-CHIMOYNISA-N | 266.341 | 1.394 | 0 | 10 | CDAE | null | Cc1cc([C@H](O)C(=O)[C@@H](C)C[C@@H]2CCOC2)n(C)n1 | true | CC1CC(C)C(C(C)C(C)C(C)CC2CCCC2)C1 | O=C(CCC1CCOC1)Cc1ccn[nH]1 | 266.341 | 70.6188 | 1.39372 | 5 | 1 |
C[C@H]1[C@@H](O)CCN1C(=O)c1cccc2oc(O)nc12 | 1,158,183,349 | BJFLSIMIASLWES-CBAPKCEASA-N | 262.265 | 1.129 | 0 | 10 | CDAE | null | C[C@H]1[C@@H](O)CCN1C(=O)c1cccc2oc(O)nc12 | true | CC1CC2CCCC(C(C)C3CCC(C)C3C)C2C1 | O=C(c1cccc2ocnc12)N1CCCC1 | 262.265 | 66.7961 | 1.1287 | 5 | 2 |
CCN[C@H](Cc1ncn(C)n1)c1ccn(C(C)C)n1 | 2,265,615,681 | XUCFSVWCVZNGLI-GFCCVEGCSA-N | 262.361 | 1.486 | 0 | 10 | CDAE | null | CCN[C@H](Cc1ncn(C)n1)c1ccn(C(C)C)n1 | true | CCCC(CC1CCC(C)C1)C1CCC(C(C)C)C1 | c1cc(CCc2nc[nH]n2)n[nH]1 | 262.361 | 73.7367 | 1.4858 | 6 | 1 |
CCOc1ccc([C@H](C)NS(=O)(=O)c2nc[nH]n2)cc1 | 1,953,100,121 | HNIVQEJWPZJNFC-VIFPVBQESA-N | 296.352 | 1.243 | 0 | 10 | CDAE | null | CCOc1ccc([C@H](C)NS(=O)(=O)c2nc[nH]n2)cc1 | true | CCCC1CCC(C(C)CC(C)(C)C2CCCC2)CC1 | O=S(=O)(NCc1ccccc1)c1nc[nH]n1 | 296.352 | 72.7302 | 1.2429 | 5 | 2 |
c1nn2c(c1-c1nc([C@H]3C[C@@H]4C[C@@H]4C3)no1)NCC2 | 2,134,997,928 | UGLIEURZISWVIS-AYMMMOKOSA-N | 257.297 | 1.872 | 0 | 10 | CDAE | null | c1nn2c(c1-c1nc([C@H]3C[C@@H]4C[C@@H]4C3)no1)NCC2 | true | C1CC2CCC(C3CCC(C4CC5CC5C4)C3)C2C1 | c1nn2c(c1-c1nc(C3CC4CC4C3)no1)NCC2 | 257.297 | 67.5807 | 1.8721 | 6 | 1 |
CC(C)[S@@](=N)(=O)N(C)CC1(S(C)(=O)=O)CCC1 | 2,002,501,990 | SMPXFFMBEVQREX-KRWDZBQOSA-N | 282.431 | 1.256 | 0 | 10 | CDAE | null | CC(C)[S@@](=N)(=O)N(C)CC1(S(C)(=O)=O)CCC1 | true | CC(C)C(C)(C)C(C)CC1(C(C)(C)C)CCC1 | C1CCC1 | 282.431 | 70.0539 | 1.25567 | 4 | 1 |
Cc1cc(N)nc(C(=O)N2CCCC[C@@H]2CCCO)c1 | 2,206,651,000 | IULZWVHIAGBQFX-GFCCVEGCSA-N | 277.368 | 1.739 | 0 | 10 | CDAE | null | Cc1cc(N)nc(C(=O)N2CCCC[C@@H]2CCCO)c1 | true | CCCCC1CCCCC1C(C)C1CC(C)CC(C)C1 | O=C(c1ccccn1)N1CCCCC1 | 277.368 | 78.3817 | 1.73942 | 4 | 2 |
CCN(CC(=O)c1cc(C)[nH]c1C)[C@H]1CCCNC1=O | 2,171,225,829 | YSRJORAYHZTQBB-ZDUSSCGKSA-N | 277.368 | 1.415 | 0 | 10 | CDAE | null | CCN(CC(=O)c1cc(C)[nH]c1C)[C@H]1CCCNC1=O | true | CCC(CC(C)C1CC(C)CC1C)C1CCCCC1C | O=C(CNC1CCCNC1=O)c1cc[nH]c1 | 277.368 | 77.8759 | 1.41474 | 3 | 2 |
CC[C@@](C)(CNC(=O)NC[C@]1(F)C[C@@H](C(=O)O)C1)OC | 2,160,985,313 | VPNAHVBUOKOSFW-TVYUQYBPSA-N | 290.335 | 1.304 | 0 | 10 | CDAE | null | CC[C@@](C)(CNC(=O)NC[C@]1(F)C[C@@H](C(=O)O)C1)OC | true | CCC(C)(CC)CCC(C)CCC1(C)CC(C(C)C)C1 | C1CCC1 | 290.335 | 71.3052 | 1.3036 | 3 | 3 |
COC[C@@H](C)C[C@@]1(OCCN)CCOCC12CCC2 | 2,276,201,557 | KDEBJQIDPDBVLY-ZFWWWQNUSA-N | 271.401 | 1.964 | 0 | 10 | CDAE | null | COC[C@@H](C)C[C@@]1(OCCN)CCOCC12CCC2 | true | CCCCC1(CC(C)CCC)CCCCC12CCC2 | C1COCC2(C1)CCC2 | 271.401 | 75.1144 | 1.9637 | 4 | 1 |
COc1cc(C(=O)[C@H]2CN3CCC[C@H]3CO2)sn1 | 319,470,990 | RNEKERPSTZTDKP-DTWKUNHWSA-N | 268.338 | 1.198 | 0 | 10 | CDAE | null | COc1cc(C(=O)[C@H]2CN3CCC[C@H]3CO2)sn1 | true | CCC1CCC(C(C)C2CCC3CCCC3C2)C1 | O=C(c1ccns1)C1CN2CCCC2CO1 | 268.338 | 67.3315 | 1.1976 | 6 | 0 |
CNCc1cn(C)nc1OC[C@@H]1O[C@H]2CC[C@H]1C2 | 2,327,646,660 | QYSXYTUFUYPFBV-DLOVCJGASA-N | 251.33 | 1.086 | 0 | 10 | CDAE | null | CNCc1cn(C)nc1OC[C@@H]1O[C@H]2CC[C@H]1C2 | true | CCCC1CC(C)CC1CCC1CC2CCC1C2 | c1cc(OCC2OC3CCC2C3)n[nH]1 | 251.33 | 67.4687 | 1.0858 | 5 | 1 |
COC1CC(CCC(=O)[C@]2(O)C[C@H]3CC[C@H]2C[C@H]3N)C1 | 2,284,972,624 | XHWMIWNJKQRXRD-FWACXCHGSA-N | 281.396 | 1.639 | 0 | 10 | CDAE | null | COC1CC(CCC(=O)[C@]2(O)C[C@H]3CC[C@H]2C[C@H]3N)C1 | true | CCC1CC(CCC(C)C2(C)CC3CCC2CC3C)C1 | O=C(CCC1CCC1)C1CC2CCC1CC2 | 281.396 | 76.1352 | 1.6391 | 4 | 2 |
CC(C)c1nc(NN)cc(NC[C@]23COC[C@H](C2)C3)n1 | 2,236,377,863 | FMDWGKIBBYBGDS-WJONMLJTSA-N | 277.372 | 1.724 | 0 | 10 | CDAE | null | CC(C)c1nc(NN)cc(NC[C@]23COC[C@H](C2)C3)n1 | true | CCC1CC(CCC23CCCC(C2)C3)CC(C(C)C)C1 | c1cc(NCC23COCC(C2)C3)ncn1 | 277.372 | 78.3968 | 1.7241 | 6 | 3 |
CCN1CCC[C@@](O)([C@H](N)Cc2ccc(OC)cc2)C1 | 2,294,937,670 | UUAYEZHPVWVNTB-CVEARBPZSA-N | 278.396 | 1.412 | 0 | 10 | CDAE | null | CCN1CCC[C@@](O)([C@H](N)Cc2ccc(OC)cc2)C1 | true | CCC1CCC(CC(C)C2(C)CCCC(CC)C2)CC1 | c1ccc(CCC2CCCNC2)cc1 | 278.396 | 80.9712 | 1.4118 | 4 | 2 |
NC(=O)C1CCC(NC(=O)C2(C3CC3)CCC2)CC1 | 906,568,283 | ALKVHEQMROANGT-UHFFFAOYSA-N | 264.369 | 1.727 | 0 | 10 | CDAE | null | NC(=O)C1CCC(NC(=O)C2(C3CC3)CCC2)CC1 | true | CC(C)C1CCC(CC(C)C2(C3CC3)CCC2)CC1 | O=C(NC1CCCCC1)C1(C2CC2)CCC1 | 264.369 | 72.0911 | 1.727 | 2 | 2 |
CO[C@H]1C[C@H]1CC(=O)C1(O)CC(OC)(C(F)(F)F)C1 | 2,131,671,988 | QKSHAPVMDQVFIS-GHQHZXSUSA-N | 282.258 | 1.453 | 0 | 10 | CDAE | null | CO[C@H]1C[C@H]1CC(=O)C1(O)CC(OC)(C(F)(F)F)C1 | true | CCC1CC1CC(C)C1(C)CC(CC)(C(C)(C)C)C1 | O=C(CC1CC1)C1CCC1 | 282.258 | 58.5068 | 1.4529 | 4 | 1 |
CC[C@]1(C(=O)N2CCCC[C@@H]2[C@@H](C)CO)CCNC1 | 696,685,445 | ZFNRCUHPXODWLG-GUTXKFCHSA-N | 268.401 | 1.386 | 0 | 10 | CDAE | null | CC[C@]1(C(=O)N2CCCC[C@@H]2[C@@H](C)CO)CCNC1 | true | CCC(C)C1CCCCC1C(C)C1(CC)CCCC1 | O=C(C1CCNC1)N1CCCCC1 | 268.401 | 75.8125 | 1.3856 | 3 | 2 |
CC(=CCNC(=O)C1(CN)CCCCC1)C(=O)O | 1,911,961,774 | CEIRXNNFANTCGM-UHFFFAOYSA-N | 254.33 | 1.043 | 0 | 10 | CDAE | null | CC(=CCNC(=O)C1(CN)CCCCC1)C(=O)O | true | CCC1(C(C)CCCC(C)C(C)C)CCCCC1 | C1CCCCC1 | 254.33 | 68.9749 | 1.0427 | 3 | 3 |
CO[C@@H]1C[C@H]1CNC[C@@H](O)COc1ccc(F)cc1 | 2,131,637,356 | DIJAZTVTMMFAJW-ZKYQVNSYSA-N | 269.316 | 1.19 | 0 | 10 | CDAE | null | CO[C@@H]1C[C@H]1CNC[C@@H](O)COc1ccc(F)cc1 | true | CCC1CC1CCCC(C)CCC1CCC(C)CC1 | c1ccc(OCCCNCC2CC2)cc1 | 269.316 | 69.6755 | 1.1899 | 4 | 2 |
CO[C@H](C)CCN[C@@]1(C(=O)O)CO[C@@H](C(F)(F)F)C1 | 2,350,339,833 | QSBVEFRUHAYCKA-NQMVMOMDSA-N | 285.262 | 1.176 | 0 | 10 | CDAE | null | CO[C@H](C)CCN[C@@]1(C(=O)O)CO[C@@H](C(F)(F)F)C1 | true | CCC(C)CCCC1(C(C)C)CCC(C(C)(C)C)C1 | C1CCOC1 | 285.262 | 59.8695 | 1.1756 | 4 | 2 |
O=C(O)[C@H]1CCO[C@@H]1C(=O)NCC1(C2CCCC2)CC1 | 2,146,404,438 | PLRXVSYIPOJFPA-RYUDHWBXSA-N | 281.352 | 1.563 | 0 | 10 | CDAE | null | O=C(O)[C@H]1CCO[C@@H]1C(=O)NCC1(C2CCCC2)CC1 | true | CC(C)C1CCCC1C(C)CCC1(C2CCCC2)CC1 | O=C(NCC1(C2CCCC2)CC1)C1CCCO1 | 281.352 | 72.1175 | 1.5627 | 3 | 2 |
CCc1nc([C@H](C)OC(=O)CCNC(=O)C(C)(C)C)n[nH]1 | 849,635,897 | DOGHDHGRYLZWRE-VIFPVBQESA-N | 296.371 | 1.524 | 0 | 10 | CDAE | null | CCc1nc([C@H](C)OC(=O)CCNC(=O)C(C)(C)C)n[nH]1 | true | CCC1CCC(C(C)CC(C)CCCC(C)C(C)(C)C)C1 | c1nc[nH]n1 | 296.371 | 77.3494 | 1.5237 | 5 | 2 |
CCOC(=O)Cc1cnc(NCCCOC)s1 | 310,225,696 | YBOXBOBCIDZDAI-UHFFFAOYSA-N | 258.343 | 1.697 | 0 | 10 | CDAE | null | CCOC(=O)Cc1cnc(NCCCOC)s1 | true | CCCCCCC1CCC(CC(C)CCC)C1 | c1cscn1 | 258.343 | 67.4337 | 1.6971 | 6 | 1 |
CCC[C@H](C)C(=O)N1CC[C@H](NC(=O)CSC)C1 | 1,524,649,736 | WNLXVHARAROWNN-QWRGUYRKSA-N | 272.414 | 1.503 | 0 | 10 | CDAE | null | CCC[C@H](C)C(=O)N1CC[C@H](NC(=O)CSC)C1 | true | CCCC(C)CC1CCC(C(C)C(C)CCC)C1 | C1CCNC1 | 272.414 | 75.5817 | 1.5027 | 3 | 1 |
CCn1c(C)nnc1C[C@H](O)[C@@]1(OC)CCSC1 | 719,580,103 | PSNYYPIKIHTSTC-CMPLNLGQSA-N | 271.386 | 1.032 | 0 | 10 | CDAE | null | CCn1c(C)nnc1C[C@H](O)[C@@]1(OC)CCSC1 | true | CCC1C(C)CCC1CC(C)C1(CC)CCCC1 | c1nnc(CCC2CCSC2)[nH]1 | 271.386 | 71.8258 | 1.03192 | 6 | 1 |
Cc1ncc([C@@](C)(O)[C@H](N)c2ccn(C)n2)s1 | 2,248,963,793 | OYVXMALGVIXOOZ-GHMZBOCLSA-N | 252.343 | 1.093 | 0 | 10 | CDAE | null | Cc1ncc([C@@](C)(O)[C@H](N)c2ccn(C)n2)s1 | true | CC1CCC(C(C)C(C)(C)C2CCC(C)C2)C1 | c1cc(CCc2cncs2)n[nH]1 | 252.343 | 66.5582 | 1.09252 | 6 | 2 |
C[C@@H]1CC[C@](CN)(CN(C)C[C@@H]2CCC[C@H]2O)C1 | 2,040,132,442 | VMXIKBHMHWJXTC-BARDWOONSA-N | 254.418 | 1.844 | 0 | 10 | CDAE | null | C[C@@H]1CC[C@](CN)(CN(C)C[C@@H]2CCC[C@H]2O)C1 | true | CCC1(CC(C)CC2CCCC2C)CCC(C)C1 | C1CCC(CNCC2CCCC2)C1 | 254.418 | 75.3472 | 1.8443 | 3 | 2 |
CCCN[C@H](C)CNS(=O)(=O)c1cccc(C)c1 | 717,368,023 | HXVWWKPIWAYWNS-GFCCVEGCSA-N | 270.398 | 1.661 | 0 | 10 | CDAE | null | CCCN[C@H](C)CNS(=O)(=O)c1cccc(C)c1 | true | CCCCC(C)CCC(C)(C)C1CCCC(C)C1 | c1ccccc1 | 270.398 | 74.1232 | 1.66142 | 3 | 2 |
CN[C@H](C[C@@H]1CC12CC2)C1(O)[C@H]2CC3C[C@H]1CN(C3)C2 | 2,164,422,563 | UAWJIMDDYQYTNO-QDNRJMGHSA-N | 276.424 | 1.467 | 0 | 10 | CDAE | null | CN[C@H](C[C@@H]1CC12CC2)C1(O)[C@H]2CC3C[C@H]1CN(C3)C2 | true | CCC(CC1CC12CC2)C1(C)C2CC3CC(C2)CC1C3 | C1C2CC3CN(C2)CC1C3CCC1CC12CC2 | 276.424 | 78.3325 | 1.4673 | 3 | 2 |
CCCN[C@@](CO)(CN1C[C@@H](C)OC[C@@H]1C)C(C)C | 2,226,113,510 | SWCSRNRHIHEQHJ-RRFJBIMHSA-N | 272.433 | 1.482 | 0 | 10 | CDAE | null | CCCN[C@@](CO)(CN1C[C@@H](C)OC[C@@H]1C)C(C)C | true | CCCCC(CC)(CC1CC(C)CCC1C)C(C)C | C1COCCN1 | 272.433 | 79.3975 | 1.4823 | 4 | 2 |
C[C@]1(C(=O)N2Cc3ccccc3C[C@@H]2CO)C[C@H]1F | 2,278,975,243 | VHHPBFYTMVZQQS-NFAWXSAZSA-N | 263.312 | 1.68 | 0 | 10 | CDAE | null | C[C@]1(C(=O)N2Cc3ccccc3C[C@@H]2CO)C[C@H]1F | true | CCC1CC2CCCCC2CC1C(C)C1(C)CC1C | O=C(C1CC1)N1CCc2ccccc2C1 | 263.312 | 69.1898 | 1.6803 | 2 | 1 |
O=C(CC1COCCOC1)[C@@]1(O)CC2C[C@@H]3C1[C@@H]3C2 | 2,264,442,197 | LUDKKMGMRDFKED-DMQQBBRBSA-N | 266.337 | 1.016 | 0 | 10 | CDAE | null | O=C(CC1COCCOC1)[C@@]1(O)CC2C[C@@H]3C1[C@@H]3C2 | true | CC(CC1CCCCCC1)C1(C)CC2CC3C(C2)C31 | O=C(CC1COCCOC1)C1CC2CC3C(C2)C13 | 266.337 | 67.5128 | 1.0156 | 4 | 1 |
O=C(N[C@@H]1[C@H]2CCCCN[C@H]21)c1cnccc1Cl | 2,030,050,435 | CWMHLPUNQPYLMN-XXILOJSOSA-N | 265.744 | 1.605 | 0 | 10 | CDAE | null | O=C(N[C@@H]1[C@H]2CCCCN[C@H]21)c1cnccc1Cl | true | CC1CCCCC1C(C)CC1C2CCCCCC21 | O=C(NC1C2CCCCNC21)c1cccnc1 | 265.744 | 69.6329 | 1.6053 | 3 | 2 |
CCNC[C@@H](C)N(C)C(=O)C[C@H]1CC(C)(C)CO1 | 717,050,488 | FHAQQWJVWJDCMC-NEPJUHHUSA-N | 256.39 | 1.648 | 0 | 10 | CDAE | null | CCNC[C@@H](C)N(C)C(=O)C[C@H]1CC(C)(C)CO1 | true | CCCCC(C)C(C)C(C)CC1CCC(C)(C)C1 | C1CCOC1 | 256.39 | 73.5307 | 1.648 | 3 | 1 |
CCN[C@@H](C)c1csc(N(C)CC(=O)NC(C)C)n1 | 2,105,548,969 | CNDMYVUPYXKLJZ-JTQLQIEISA-N | 284.429 | 1.774 | 0 | 10 | CDAE | null | CCN[C@@H](C)c1csc(N(C)CC(=O)NC(C)C)n1 | true | CCCC(C)C1CCC(C(C)CC(C)CC(C)C)C1 | c1cscn1 | 284.429 | 80.7544 | 1.7744 | 5 | 2 |
O=C(N[C@@H]1C[C@@H]2CC[C@H]1O2)c1cc(F)cnc1Cl | 2,308,518,810 | ODAZWLPWMBHGFV-FXBDTBDDSA-N | 270.691 | 1.924 | 0 | 10 | CDAE | null | O=C(N[C@@H]1C[C@@H]2CC[C@H]1O2)c1cc(F)cnc1Cl | true | CC1CCC(C)C(C(C)CC2CC3CCC2C3)C1 | O=C(NC1CC2CCC1O2)c1cccnc1 | 270.691 | 62.9712 | 1.9238 | 3 | 1 |
CC(F)(F)C[C@H](CO)N[C@H]1COc2cc(O)ccc21 | 2,113,232,038 | YSAJDSNLKVCDLX-KCJUWKMLSA-N | 273.279 | 1.822 | 0 | 10 | CDAE | null | CC(F)(F)C[C@H](CO)N[C@H]1COc2cc(O)ccc21 | true | CCC(CC1CCC2CC(C)CCC21)CC(C)(C)C | c1ccc2c(c1)CCO2 | 273.279 | 65.5903 | 1.8215 | 4 | 3 |
CN[C@H](c1nccn2nccc12)C1(O)CC(SC)C1 | 2,112,075,532 | OFJMMNQYJKDNEL-BKDHPRRPSA-N | 278.381 | 1.246 | 0 | 10 | CDAE | null | CN[C@H](c1nccn2nccc12)C1(O)CC(SC)C1 | true | CCC1CC(C)(C(CC)C2CCCC3CCCC32)C1 | c1cn2nccc2c(CC2CCC2)n1 | 278.381 | 76.2745 | 1.2463 | 6 | 2 |
CN[C@@H](Cc1cc(F)c(F)c(OC)c1F)C1(N)CC1 | 2,339,170,068 | AJPKNAWHPOPNGX-VIFPVBQESA-N | 274.286 | 1.734 | 0 | 10 | CDAE | null | CN[C@@H](Cc1cc(F)c(F)c(OC)c1F)C1(N)CC1 | true | CCC1C(C)C(C)CC(CC(CC)C2(C)CC2)C1C | c1ccc(CCC2CC2)cc1 | 274.286 | 65.5721 | 1.7343 | 3 | 2 |
C[C@H]1CNC[C@H]1CN=c1[nH]nc(Cl)c2c1CCCC2 | 2,139,735,006 | IZGIFLJOZLHUNW-UWVGGRQHSA-N | 280.803 | 1.698 | 0 | 10 | CDAE | null | C[C@H]1CNC[C@H]1CN=c1[nH]nc(Cl)c2c1CCCC2 | true | CC1CCCC1CCC1CCC(C)C2CCCCC12 | c1n[nH]c(=NCC2CCNC2)c2c1CCCC2 | 280.803 | 76.1934 | 1.6981 | 3 | 2 |
O=C1C[C@@H](N[C@H](c2ccc(F)cc2)C2CC2)C(=O)N1 | 2,096,084,929 | XCBNNHFLWBOMPI-YPMHNXCESA-N | 262.284 | 1.282 | 0 | 10 | CDAE | null | O=C1C[C@@H](N[C@H](c2ccc(F)cc2)C2CC2)C(=O)N1 | true | CC1CCC(C(CC2CC(C)CC2C)C2CC2)CC1 | O=C1CC(NC(c2ccccc2)C2CC2)C(=O)N1 | 262.284 | 66.5554 | 1.2815 | 3 | 2 |
CN(C(=O)CCC1CNC1)[C@H]1C[C@H]2[C@H]3CC[C@@H](O3)[C@@H]12 | 2,331,847,866 | WRWHNWIRXVRHHB-RLPMIEJPSA-N | 264.369 | 1.01 | 0 | 10 | CDAE | null | CN(C(=O)CCC1CNC1)[C@H]1C[C@@H]2[C@H]1[C@H]1CC[C@H]2O1 | false | CC(CCC1CCC1)C(C)C1CC2C3CCC(C3)C21 | O=C(CCC1CNC1)NC1CC2C3CCC(O3)C12 | 264.369 | 71.6437 | 1.0103 | 3 | 1 |
O=C(OCCC1(F)CCC1)[C@@H]1NCc2n[nH]cc21 | 2,084,686,499 | FMUXQTRMDVXJME-SNVBAGLBSA-N | 253.277 | 1.38 | 0 | 10 | CDAE | null | O=C(OCCC1(F)CCC1)[C@@H]1NCc2n[nH]cc21 | true | CC(CCCC1(C)CCC1)C1CCC2CCCC21 | O=C(OCCC1CCC1)C1NCc2n[nH]cc21 | 253.277 | 61.4344 | 1.3795 | 4 | 2 |
CCCOCC1CN(C(=O)NC2(C(=O)O)CC=CC2)C1 | 2,165,856,929 | SABHCBNVVNWBRU-UHFFFAOYSA-N | 282.34 | 1.228 | 0 | 10 | CDAE | null | CCCOCC1CN(C(=O)NC2(C(=O)O)CC=CC2)C1 | true | CCCCCC1CC(C(C)CC2(C(C)C)CCCC2)C1 | O=C(NC1CC=CC1)N1CCC1 | 282.34 | 73.4455 | 1.2278 | 3 | 2 |
CNCCc1ccc(N2C[C@@H](F)[C@H](OC)C2)nc1 | 2,083,146,682 | KQYAEPBVMDZJEN-VXGBXAGGSA-N | 253.321 | 1.017 | 0 | 10 | CDAE | null | CNCCc1ccc(N2C[C@@H](F)[C@H](OC)C2)nc1 | true | CCCCC1CCC(C2CC(C)C(CC)C2)CC1 | c1ccc(N2CCCC2)nc1 | 253.321 | 69.7737 | 1.0166 | 4 | 1 |
CCO[C@@H]1C[C@@H](OC)CN(C[C@@H]2CCCCN2)C1 | 2,046,772,033 | QQEJDQIKWUZSTQ-BFHYXJOUSA-N | 256.39 | 1.254 | 0 | 10 | CDAE | null | CCO[C@@H]1C[C@@H](OC)CN(C[C@@H]2CCCCN2)C1 | true | CCCC1CC(CC)CC(CC2CCCCC2)C1 | C1CCN(CC2CCCCN2)CC1 | 256.39 | 72.9097 | 1.2543 | 4 | 1 |
O=C(O)[C@H](F)CCn1nnnc1[C@@H]1CCC[C@@H]2C[C@@H]21 | 2,102,197,997 | SDHZNVJIDUKAFK-DOLQZWNJSA-N | 268.292 | 1.39 | 0 | 10 | CDAE | null | O=C(O)[C@H](F)CCn1nnnc1[C@@H]1CCC[C@@H]2C[C@@H]21 | true | CC(C)C(C)CCC1CCCC1C1CCCC2CC21 | C1CC2CC2C(c2nnn[nH]2)C1 | 268.292 | 63.1548 | 1.3895 | 5 | 1 |
CO[C@@H]1CCCN(NC(=O)c2cc(F)ncc2C)C1 | 928,422,351 | QJDVNFUQECOCTJ-SNVBAGLBSA-N | 267.304 | 1.285 | 0 | 10 | CDAE | null | CO[C@@H]1CCCN(NC(=O)c2cc(F)ncc2C)C1 | true | CCC1CCCC(CC(C)C2CC(C)CCC2C)C1 | O=C(NN1CCCCC1)c1ccncc1 | 267.304 | 68.0022 | 1.28472 | 4 | 1 |
N[C@]1(CN=c2[nH][nH]c3ccccc23)CCC[C@@H]2C[C@@H]21 | 2,278,864,626 | KQLUHNORNHELAJ-GMXABZIVSA-N | 256.353 | 1.914 | 0 | 10 | CDAE | null | N[C@]1(CN=c2[nH][nH]c3ccccc23)CCC[C@@H]2C[C@@H]21 | true | CC1(CCC2CCC3CCCCC32)CCCC2CC21 | c1ccc2c(=NCC3CCCC4CC34)[nH][nH]c2c1 | 256.353 | 75.4458 | 1.9142 | 2 | 3 |
Cc1ncncc1-c1nc([C@H](N)CCC(=O)O)cs1 | 2,133,838,945 | YGVBPCUZCWHAHM-SECBINFHSA-N | 278.337 | 1.773 | 0 | 10 | CDAE | null | Cc1ncncc1-c1nc([C@H](N)CCC(=O)O)cs1 | true | CC(C)CCC(C)C1CCC(C2CCCCC2C)C1 | c1ncc(-c2nccs2)cn1 | 278.337 | 71.6752 | 1.77312 | 6 | 2 |
COCc1cc(C(=O)N[C@@H](C)[C@H](N)c2ccco2)no1 | 1,971,897,437 | MGMAWNCPESIZRD-UFBFGSQYSA-N | 279.296 | 1.232 | 0 | 10 | CDAE | null | COCc1cc(C(=O)N[C@@H](C)[C@H](N)c2ccco2)no1 | true | CCCC1CCC(C(C)CC(C)C(C)C2CCCC2)C1 | O=C(NCCc1ccco1)c1ccon1 | 279.296 | 69.7806 | 1.2323 | 6 | 2 |
N[C@@H]1C=CC[C@H]([C@@H](O)c2cc(N3CCCC3)ncn2)C1 | 2,158,124,069 | AZBTXBOCLXKZBK-YWPYICTPSA-N | 274.368 | 1.404 | 0 | 10 | CDAE | null | N[C@@H]1C=CC[C@H]([C@@H](O)c2cc(N3CCCC3)ncn2)C1 | true | CC1CCCC(C(C)C2CCCC(C3CCCC3)C2)C1 | C1=CCC(Cc2cc(N3CCCC3)ncn2)CC1 | 274.368 | 78.2782 | 1.4037 | 5 | 2 |
OCc1c(N2C[C@H]3C[C@H](O)[C@H]2C3)ncc2c1CCC2 | 2,337,445,509 | LRSBLTGOUHHCRW-FZQKWOKYSA-N | 260.337 | 1.022 | 0 | 10 | CDAE | null | OCc1c(N2C[C@@H]3C[C@@H]2[C@@H](O)C3)ncc2c1CCC2 | false | CCC1C2CCCC2CCC1C1CC2CC(C)C1C2 | c1nc(N2CC3CCC2C3)cc2c1CCC2 | 260.337 | 72.0496 | 1.0221 | 4 | 2 |
CNC(=O)[C@H](NC[C@H]1CC1(Cl)Cl)C(C)C | 309,164,460 | IJGKSIDKPYNMLY-HTQZYQBOSA-N | 253.173 | 1.54 | 0 | 10 | CDAE | null | CNC(=O)[C@H](NC[C@H]1CC1(Cl)Cl)C(C)C | true | CCC(C)C(CCC1CC1(C)C)C(C)C | C1CC1 | 253.173 | 63.2394 | 1.5404 | 2 | 2 |
Cc1cccc([C@H](CN)CCS(=O)(=O)N2CCCC2)c1 | 312,528,911 | OSUFRPFXTILSLD-HNNXBMFYSA-N | 296.436 | 1.853 | 0 | 10 | CDAE | null | Cc1cccc([C@H](CN)CCS(=O)(=O)N2CCCC2)c1 | true | CCC(CCC(C)(C)C1CCCC1)C1CCCC(C)C1 | O=S(=O)(CCCc1ccccc1)N1CCCC1 | 296.436 | 82.1852 | 1.85302 | 3 | 1 |
CN=c1[nH]ccc(CN2[C@H]3CC[C@H]2CC(OC)C3)c1F | 2,286,958,874 | AFLJQEPPHFDSQD-RYUDHWBXSA-N | 279.359 | 1.826 | 0 | 10 | CDAE | null | CN=c1[nH]ccc(CN2[C@H]3CC[C@H]2CC(OC)C3)c1F | true | CCC1CC2CCC(C1)C2CC1CCCC(CC)C1C | N=c1cc(CN2C3CCCC2CC3)cc[nH]1 | 279.359 | 74.6217 | 1.8261 | 3 | 1 |
COCCN(c1cc(C)c(N)c(C(=O)O)c1)[C@@H](C)COC | 94,694,996 | HMVVLUUWWWJVBP-NSHDSACASA-N | 296.367 | 1.763 | 0 | 10 | CDAE | null | COCCN(c1cc(C)c(N)c(C(=O)O)c1)[C@@H](C)COC | true | CCCCC(C(C)CCC)C1CC(C)C(C)C(C(C)C)C1 | c1ccccc1 | 296.367 | 83.1107 | 1.76312 | 5 | 2 |
O=C1NCCCC[C@H]1OC[C@@H]1C[C@@H]2CCCC[C@@H]2N1 | 2,232,008,685 | QQTMJAVJYVBVMK-XDQVBPFNSA-N | 266.385 | 1.592 | 0 | 10 | CDAE | null | O=C1NCCCC[C@H]1OC[C@@H]1C[C@@H]2CCCC[C@@H]2N1 | true | CC1CCCCCC1CCC1CC2CCCCC2C1 | O=C1NCCCCC1OCC1CC2CCCCC2N1 | 266.385 | 73.8874 | 1.5924 | 3 | 2 |
CC1(C)C[C@H](CC(=O)O)N(C[C@H]2CC[C@@H](N)C2)C1 | 2,059,087,737 | NMIBRVNWYJLJDB-TUAOUCFPSA-N | 254.374 | 1.689 | 0 | 10 | CDAE | null | CC1(C)C[C@H](CC(=O)O)N(C[C@H]2CC[C@@H](N)C2)C1 | true | CC(C)CC1CC(C)(C)CC1CC1CCC(C)C1 | C1CCC(CN2CCCC2)C1 | 254.374 | 71.3282 | 1.689 | 3 | 2 |
N[C@@H]1C[C@@H]2C[C@H](C(=O)c3cccc4ccnn34)C[C@H]21 | 2,089,127,215 | NGINHIJXXJOLME-YRRQLQLVSA-N | 255.321 | 1.89 | 0 | 10 | CDAE | null | N[C@@H]1C[C@@H]2C[C@H](C(=O)c3cccc4ccnn34)C[C@H]21 | true | CC1CC2CC(C(C)C3CCCC4CCCC43)CC12 | O=C(c1cccc2ccnn12)C1CC2CCC2C1 | 255.321 | 71.8189 | 1.8904 | 4 | 1 |
CS[C@H]1CCCN(c2nc(=N)[nH]c(Cl)c2N)C1 | 1,942,382,647 | MRHSQOFPSGWVMI-LURJTMIESA-N | 273.793 | 1.457 | 0 | 10 | CDAE | null | CS[C@H]1CCCN(c2nc(=N)[nH]c(Cl)c2N)C1 | true | CCC1CCCC(C2CC(C)CC(C)C2C)C1 | N=c1nc(N2CCCCC2)cc[nH]1 | 273.793 | 72.6148 | 1.45657 | 5 | 3 |
CSc1ccccc1Cn1cncc1[C@@H](N)CO | 2,035,269,350 | WCHSFCPFZWICCL-NSHDSACASA-N | 263.366 | 1.645 | 0 | 10 | CDAE | null | CSc1ccccc1Cn1cncc1[C@@H](N)CO | true | CCC(C)C1CCCC1CC1CCCCC1CC | c1ccc(Cn2ccnc2)cc1 | 263.366 | 73.5662 | 1.6454 | 5 | 2 |
Cc1ccc(S(=O)(=O)N2CC[C@H]3CCCN[C@H]3C2)cc1 | 2,290,250,214 | DCDAPYGWIZGCIX-HIFRSBDPSA-N | 294.42 | 1.758 | 0 | 10 | CDAE | null | Cc1ccc(S(=O)(=O)N2CC[C@H]3CCCN[C@H]3C2)cc1 | true | CC1CCC(C(C)(C)C2CCC3CCCCC3C2)CC1 | O=S(=O)(c1ccccc1)N1CCC2CCCNC2C1 | 294.42 | 79.0695 | 1.75762 | 3 | 1 |
COC[C@H]1CCOCCN1C[C@@H]1OC[C@@H]2CCC[C@@H]21 | 2,333,567,230 | FCOHZPLRQXLRDQ-XGUBFFRZSA-N | 269.385 | 1.539 | 0 | 10 | CDAE | null | COC[C@H]1CCOCCN1C[C@@H]1OC[C@@H]2CCC[C@@H]21 | true | CCCC1CCCCCC1CC1CCC2CCCC21 | C1CC2COC(CN3CCCOCC3)C2C1 | 269.385 | 73.244 | 1.5388 | 4 | 0 |
O=C(O)[C@H]1CC(=O)N(C[C@H]2CCCCC23CC3)C1 | 2,053,434,700 | VSMYJNKECNIUGI-WDEREUQCSA-N | 251.326 | 1.89 | 0 | 10 | CDAE | null | O=C(O)[C@H]1CC(=O)N(C[C@H]2CCCCC23CC3)C1 | true | CC(C)C1CC(C)C(CC2CCCCC23CC3)C1 | O=C1CCCN1CC1CCCCC12CC2 | 251.326 | 65.9478 | 1.8899 | 2 | 1 |
C[C@@H](COCCN)Nc1ccc(C(=O)N(C)C)cc1 | 395,510,536 | SRIOULNHNHMVCG-NSHDSACASA-N | 265.357 | 1.164 | 0 | 10 | CDAE | null | C[C@@H](COCCN)Nc1ccc(C(=O)N(C)C)cc1 | true | CCCCCC(C)CC1CCC(C(C)C(C)C)CC1 | c1ccccc1 | 265.357 | 77.4176 | 1.1641 | 4 | 2 |
NCCCCCS(=O)(=O)NC[C@H]1C[C@H]2C=C[C@H]1C2 | 2,054,061,638 | MSYFNXZHMBAUTI-RWMBFGLXSA-N | 272.414 | 1.247 | 0 | 10 | CDAE | null | NCCCCCS(=O)(=O)NC[C@H]1C[C@H]2C=C[C@H]1C2 | true | CCCCCCC(C)(C)CCC1CC2CCC1C2 | C1=CC2CCC1C2 | 272.414 | 73.5389 | 1.247 | 3 | 2 |
CCC[C@H]1CNCC[C@@H]1N(CCOC)C1CCOCC1 | 2,149,887,683 | FUSOILALCBBLTJ-HOCLYGCPSA-N | 284.444 | 1.892 | 0 | 10 | CDAE | null | CCC[C@H]1CNCC[C@@H]1N(CCOC)C1CCOCC1 | true | CCCCC(C1CCCCC1)C1CCCCC1CCC | C1CC(NC2CCOCC2)CCN1 | 284.444 | 82.0957 | 1.892 | 4 | 1 |
CC(C)c1ncccc1C[S@@](=O)CC[C@@H](N)C(=O)O | 2,342,154,841 | LLRFGCRBHOJJAH-WYRIXSBYSA-N | 284.381 | 1.256 | 0 | 10 | CDAE | null | CC(C)c1ncccc1C[S@@](=O)CC[C@@H](N)C(=O)O | true | CC(CCC(C)C(C)C)CC1CCCCC1C(C)C | c1ccncc1 | 284.381 | 75.2676 | 1.2557 | 4 | 2 |
Cc1cc(F)c(N)cc1C(=O)N[C@H]1CCC[C@@H]1CCO | 2,146,771,672 | KSGBNYDQHPWFAO-YGRLFVJLSA-N | 280.343 | 1.997 | 0 | 10 | CDAE | null | Cc1cc(F)c(N)cc1C(=O)N[C@H]1CCC[C@@H]1CCO | true | CCCC1CCCC1CC(C)C1CC(C)C(C)CC1C | O=C(NC1CCCC1)c1ccccc1 | 280.343 | 75.8474 | 1.99722 | 3 | 3 |
NO[C@H](C(=O)NCc1ccncc1Cl)C1CC1 | 708,774,827 | KCIVULNGCGIDRT-JTQLQIEISA-N | 255.705 | 1.02 | 0 | 10 | CDAE | null | NO[C@H](C(=O)NCc1ccncc1Cl)C1CC1 | true | CCC(C(C)CCC1CCCCC1C)C1CC1 | O=C(CC1CC1)NCc1ccncc1 | 255.705 | 62.8781 | 1.0201 | 4 | 2 |
CS(=O)(=O)C[C@H]1CCCN1CC1CCC(CO)CC1 | 2,143,268,153 | UDGOTNPHLPQHTN-JXQTWKCFSA-N | 289.441 | 1.294 | 0 | 10 | CDAE | null | CS(=O)(=O)C[C@H]1CCCN1CC1CCC(CO)CC1 | true | CCC1CCC(CC2CCCC2CC(C)(C)C)CC1 | C1CCC(CN2CCCC2)CC1 | 289.441 | 76.8396 | 1.2941 | 4 | 1 |
C[C@H]1CCN[C@@H]1CNC(=O)C1(CC(F)(F)F)CC1 | 2,056,620,959 | LVJOGBUUJVUDGB-DTWKUNHWSA-N | 264.291 | 1.833 | 0 | 10 | CDAE | null | C[C@H]1CCN[C@@H]1CNC(=O)C1(CC(F)(F)F)CC1 | true | CC1CCCC1CCC(C)C1(CC(C)(C)C)CC1 | O=C(NCC1CCCN1)C1CC1 | 264.291 | 60.9204 | 1.8332 | 2 | 2 |
CCn1c([C@@H](NN)C(C)(C)N2CCCC2)nc(C)c1C | 2,205,958,392 | GNVAVFUYPIXKMZ-CYBMUJFWSA-N | 279.432 | 1.899 | 0 | 10 | CDAE | null | CCn1c([C@@H](NN)C(C)(C)N2CCCC2)nc(C)c1C | true | CCC1C(C)C(C)CC1C(CC)C(C)(C)C1CCCC1 | c1c[nH]c(CCN2CCCC2)n1 | 279.432 | 82.3251 | 1.89864 | 5 | 2 |
CCCO[C@H]1CS(=O)(=O)C[C@@H]1Oc1cccc(C)c1 | 711,246,100 | NMOLKOAELWMAQU-KBPBESRZSA-N | 284.377 | 1.966 | 0 | 10 | CDAE | null | CCCO[C@H]1CS(=O)(=O)C[C@@H]1Oc1cccc(C)c1 | true | CCCCC1CC(C)(C)CC1CC1CCCC(C)C1 | O=S1(=O)CCC(Oc2ccccc2)C1 | 284.377 | 74.2798 | 1.96602 | 4 | 0 |
CCCN[C@H](CO)[C@H](C)N1CCC(C(F)F)CC1 | 699,266,489 | DGACKSYFBULPMD-CMPLNLGQSA-N | 264.36 | 1.713 | 0 | 10 | CDAE | null | CCCN[C@H](CO)[C@H](C)N1CCC(C(F)F)CC1 | true | CCCCC(CC)C(C)C1CCC(C(C)C)CC1 | C1CCNCC1 | 264.36 | 68.9305 | 1.7125 | 3 | 2 |
C[C@@H]1C[C@@H]1C[C@H](NN)C1C[C@@H](C)S(=O)(=O)[C@H](C)C1 | 2,327,553,091 | JXPFVRNDEUANEE-CJJWORHMSA-N | 274.43 | 1.466 | 0 | 10 | CDAE | null | C[C@@H]1C[C@@H]1C[C@H](NN)C1C[C@@H](C)S(=O)(=O)[C@H](C)C1 | true | CCC(CC1CC1C)C1CC(C)C(C)(C)C(C)C1 | O=S1(=O)CCC(CCC2CC2)CC1 | 274.43 | 73.5669 | 1.4662 | 4 | 2 |
CC[C@H](CCO)S[C@]1(C(=O)O)C[C@H](C)O[C@H]1C | 2,307,157,790 | NNJUPJUEYDZVGA-UXCLJVHYSA-N | 262.371 | 1.901 | 0 | 10 | CDAE | null | CC[C@H](CCO)S[C@]1(C(=O)O)C[C@H](C)O[C@H]1C | true | CCCC(CC)CC1(C(C)C)CC(C)CC1C | C1CCOC1 | 262.371 | 68.3656 | 1.9013 | 4 | 2 |
O=C(O)C[C@H](CC(=O)N1N[C@H]2CC[C@H]1C21CC1)C1CC1 | 2,199,008,752 | WLMMPXFHGLZGNB-SRVKXCTJSA-N | 278.352 | 1.535 | 0 | 10 | CDAE | null | O=C(O)C[C@H](CC(=O)N1N[C@H]2CC[C@H]1C21CC1)C1CC1 | true | CC(C)CC(CC(C)C1CC2CCC1C21CC1)C1CC1 | O=C(CCC1CC1)N1NC2CCC1C21CC1 | 278.352 | 71.5425 | 1.5354 | 3 | 2 |
CC(C)N[C@](CN(C)C1(C)CC1)(C(N)=O)[C@H]1C[C@H]1C | 2,353,386,559 | SALLQUPBZSMHLK-XUJVJEKNSA-N | 267.417 | 1.349 | 0 | 10 | CDAE | null | CC(C)N[C@](CN(C)C1(C)CC1)(C(N)=O)[C@H]1C[C@H]1C | true | CC(C)CC(CC(C)C1(C)CC1)(C(C)C)C1CC1C | C(CC1CC1)NC1CC1 | 267.417 | 77.7371 | 1.3488 | 3 | 2 |
CC(C)OC1CCN(C[C@@H]2[C@H]3CC[C@@H](O3)[C@H]2CO)CC1 | 2,208,247,245 | POUQELLOUYDJKX-CAOSSQGBSA-N | 283.412 | 1.662 | 0 | 10 | CDAE | null | CC(C)OC1CCN(C[C@H]2[C@H](CO)[C@H]3CC[C@H]2O3)CC1 | false | CCC1C2CCC(C2)C1CC1CCC(CC(C)C)CC1 | C1CCN(CC2CC3CCC2O3)CC1 | 283.412 | 77.6438 | 1.6617 | 4 | 1 |
CC(F)(F)CCNC[C@@H]1CN[C@@H]2CCOC[C@@H]2C1 | 2,059,005,018 | AXBOFCRUKYTZIV-GRYCIOLGSA-N | 262.344 | 1.636 | 0 | 10 | CDAE | null | CC(F)(F)CCNC[C@@H]1CN[C@@H]2CCOC[C@@H]2C1 | true | CC(C)(C)CCCCC1CCC2CCCCC2C1 | C1CNC2CCOCC2C1 | 262.344 | 66.9314 | 1.6359 | 3 | 2 |
CN[C@@H]1COC[C@@H]1C(=O)OCC[C@H]1CCCC12CC2 | 2,266,729,882 | XMWBJVWUBGOPKC-FRRDWIJNSA-N | 267.369 | 1.734 | 0 | 10 | CDAE | null | CN[C@@H]1COC[C@@H]1C(=O)OCC[C@H]1CCCC12CC2 | true | CCC1CCCC1C(C)CCCC1CCCC12CC2 | O=C(OCCC1CCCC12CC2)C1CCOC1 | 267.369 | 71.7407 | 1.7344 | 4 | 1 |
C[C@H]1C[C@@H](C(=O)O)N(CCCC(=O)N2CCCC2)C1 | 2,141,303,094 | FSYKZRVAMMQFND-RYUDHWBXSA-N | 268.357 | 1.184 | 0 | 10 | CDAE | null | C[C@H]1C[C@@H](C(=O)O)N(CCCC(=O)N2CCCC2)C1 | true | CC1CC(CCCC(C)C2CCCC2)C(C(C)C)C1 | O=C(CCCN1CCCC1)N1CCCC1 | 268.357 | 71.8258 | 1.184 | 3 | 1 |
CC(C)S(=O)(=O)CCN1C[C@H](c2ccccc2)CC1=O | 2,143,360,066 | FGLSQKBOBSIQGK-CQSZACIVSA-N | 295.404 | 1.826 | 0 | 10 | CDAE | null | CC(C)S(=O)(=O)CCN1C[C@H](c2ccccc2)CC1=O | true | CC1CC(C2CCCCC2)CC1CCC(C)(C)C(C)C | O=C1CC(c2ccccc2)CN1 | 295.404 | 79.3028 | 1.8257 | 3 | 0 |
C[C@@H](CO)N(C)C(=O)Nc1cc(Br)ccn1 | 334,347,333 | RHGXUCIQZHLMID-ZETCQYMHSA-N | 288.145 | 1.689 | 0 | 10 | CDAE | null | C[C@@H](CO)N(C)C(=O)Nc1cc(Br)ccn1 | true | CCC(C)C(C)C(C)CC1CCCC(C)C1 | c1ccncc1 | 288.145 | 65.2665 | 1.6886 | 3 | 2 |
O=C(O)/C=C/c1cncc(C(=O)Nc2cnccn2)c1 | 49,629,084 | PZKITRMSXIPOID-OWOJBTEDSA-N | 270.248 | 1.222 | 0 | 10 | CDAE | null | O=C(O)/C=C/c1cncc(C(=O)Nc2cnccn2)c1 | true | CC(C)CCC1CCCC(C(C)CC2CCCCC2)C1 | O=C(Nc1cnccn1)c1cccnc1 | 270.248 | 70.892 | 1.2217 | 5 | 2 |
C[C@@H](C[C@H](C)C(=O)NC(=O)N(C)C1CC=CC1)C(=O)O | 2,176,686,468 | UTCUNVUAGVWDAZ-UWVGGRQHSA-N | 282.34 | 1.62 | 0 | 10 | CDAE | null | C[C@@H](C[C@H](C)C(=O)NC(=O)N(C)C1CC=CC1)C(=O)O | true | CC(C)C(C)CC(C)C(C)CC(C)C(C)C1CCCC1 | C1=CCCC1 | 282.34 | 74.0445 | 1.6199 | 3 | 2 |
CC(C)C[C@H](CN)NC(=O)[C@@]1(C)CC[C@@]1(C)C(=O)O | 2,225,924,455 | LIECJPMEJSVXPJ-HONMWMINSA-N | 270.373 | 1.367 | 0 | 10 | CDAE | null | CC(C)C[C@H](CN)NC(=O)[C@@]1(C)CC[C@@]1(C)C(=O)O | true | CCC(CC(C)C)CC(C)C1(C)CCC1(C)C(C)C | C1CCC1 | 270.373 | 73.5239 | 1.367 | 3 | 3 |
O=S(=O)(CC[C@H](O)CNC1CC1)c1cccc(F)c1 | 312,036,226 | ZEQOOEHIYBBVKB-LBPRGKRZSA-N | 287.356 | 1.102 | 0 | 10 | CDAE | null | O=S(=O)(CC[C@H](O)CNC1CC1)c1cccc(F)c1 | true | CC(CCC1CC1)CCC(C)(C)C1CCCC(C)C1 | O=S(=O)(CCCCNC1CC1)c1ccccc1 | 287.356 | 70.1013 | 1.1024 | 4 | 2 |
Cc1cc(F)c2c(c1)NC[C@H](CNC1CC1)[C@@H]2O | 1,614,722,018 | DNVPTJRCNVYGNW-XPTSAGLGSA-N | 250.317 | 1.961 | 0 | 10 | CDAE | null | Cc1cc(F)c2c(c1)NC[C@H](CNC1CC1)[C@@H]2O | true | CC1CC(C)C2C(CCC(CCC3CC3)C2C)C1 | c1ccc2c(c1)CC(CNC1CC1)CN2 | 250.317 | 69.1012 | 1.96122 | 3 | 3 |
COc1nc(C)cc(CN[C@@H](C(F)F)[C@H]2CCOC2)n1 | 2,239,542,458 | CWVHRAZZGMUHOG-GXSJLCMTSA-N | 287.31 | 1.553 | 0 | 10 | CDAE | null | COc1nc(C)cc(CN[C@@H](C(F)F)[C@H]2CCOC2)n1 | true | CCC1CC(C)CC(CCC(C(C)C)C2CCCC2)C1 | c1cc(CNCC2CCOC2)ncn1 | 287.31 | 68.8787 | 1.55342 | 5 | 1 |
C[C@@H]1C[C@]1(C)CNCc1ccc(S(=O)(=O)N(C)C)o1 | 704,241,191 | TUXJPXJSIDJYEW-ZWNOBZJWSA-N | 286.397 | 1.666 | 0 | 10 | CDAE | null | C[C@@H]1C[C@]1(C)CNCc1ccc(S(=O)(=O)N(C)C)o1 | true | CC1CC1(C)CCCC1CCC(C(C)(C)C(C)C)C1 | c1coc(CNCC2CC2)c1 | 286.397 | 73.1755 | 1.6656 | 4 | 1 |
CC(C)n1nccc1[C@@]1(OCCC(=O)O)CO[C@H](C)C1 | 2,291,570,027 | SINWCNABYHTACY-RISCZKNCSA-N | 282.34 | 1.959 | 0 | 10 | CDAE | null | CC(C)n1nccc1[C@@]1(OCCC(=O)O)CO[C@H](C)C1 | true | CC(C)CCCC1(C2CCCC2C(C)C)CCC(C)C1 | c1cc(C2CCOC2)[nH]n1 | 282.34 | 72.5258 | 1.9594 | 5 | 1 |
CC(C)c1cnn(C)c1[C@]1(OCCCN)CCN(C)C1 | 2,294,374,972 | GYQIDSHLPOMYEV-HNNXBMFYSA-N | 280.416 | 1.44 | 0 | 10 | CDAE | null | CC(C)c1cnn(C)c1[C@]1(OCCCN)CCN(C)C1 | true | CCCCCC1(C2C(C)CCC2C(C)C)CCC(C)C1 | c1cc(C2CCNC2)[nH]n1 | 280.416 | 80.7124 | 1.4397 | 5 | 1 |
NCCn1cnc(C(=O)NC2[C@@H]3CCCCC[C@@H]23)c1 | 2,110,961,724 | KMDFXUWSFNCRHO-GHMZBOCLSA-N | 262.357 | 1.15 | 0 | 10 | CDAE | null | NCCn1cnc(C(=O)NC2[C@@H]3CCCCC[C@@H]23)c1 | true | CCCC1CCC(C(C)CC2C3CCCCCC32)C1 | O=C(NC1C2CCCCCC21)c1c[nH]cn1 | 262.357 | 72.6006 | 1.1503 | 4 | 2 |
CC(C)(CCF)CNS(=O)(=O)[C@@H]1CC[C@@H](CO)C1 | 2,071,361,533 | SYINVMPNCFKASG-GHMZBOCLSA-N | 281.393 | 1.453 | 0 | 10 | CDAE | null | CC(C)(CCF)CNS(=O)(=O)[C@@H]1CC[C@@H](CO)C1 | true | CCCC(C)(C)CCC(C)(C)C1CCC(CC)C1 | C1CCCC1 | 281.393 | 69.5103 | 1.4526 | 3 | 2 |
CCCC1(C(=O)N2C[C@H](O)C2(C)C)CCNCC1 | 2,081,511,067 | OCNVJVDBXMWZTG-NSHDSACASA-N | 254.374 | 1.138 | 0 | 10 | CDAE | null | CCCC1(C(=O)N2C[C@H](O)C2(C)C)CCNCC1 | true | CCCC1(C(C)C2CC(C)C2(C)C)CCCCC1 | O=C(C1CCNCC1)N1CCC1 | 254.374 | 71.2435 | 1.138 | 3 | 2 |
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