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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CCNc1cccnc1C(=O)NCC(C)(C)N(C)C | 1,520,741,828 | TZRJCFZJHABBQJ-UHFFFAOYSA-N | 264.373 | 1.583 | 0 | 10 | CDAE | null | CCNc1cccnc1C(=O)NCC(C)(C)N(C)C | true | CCCC1CCCCC1C(C)CCC(C)(C)C(C)C | c1ccncc1 | 264.373 | 78.4999 | 1.5834 | 4 | 2 |
COC[C@@H]1CC[C@@H]1N(C)c1cnc(CNC(C)C)cn1 | 2,207,388,564 | JCYMCPNMMYBTQD-JSGCOSHPSA-N | 278.4 | 1.836 | 0 | 10 | CDAE | null | COC[C@@H]1CC[C@@H]1N(C)c1cnc(CNC(C)C)cn1 | true | CCCC1CCC1C(C)C1CCC(CCC(C)C)CC1 | c1cnc(NC2CCC2)cn1 | 278.4 | 80.7987 | 1.8358 | 5 | 1 |
N=c1cc[nH]cc1CC1(O)[C@H]2CCC[C@H]1CC(N)C2 | 2,270,300,717 | XWGYBHYOUYTMSU-YKQCJFHZSA-N | 261.369 | 1.305 | 0 | 10 | CDAE | null | N=c1cc[nH]cc1CC1(O)[C@H]2CCC[C@H]1CC(N)C2 | true | CC1CC2CCCC(C1)C2(C)CC1CCCCC1C | N=c1cc[nH]cc1CC1C2CCCC1CCC2 | 261.369 | 73.3416 | 1.30517 | 3 | 4 |
Nc1c(F)cccc1C(=O)N1CCO[C@@H](C(F)F)CC1 | 687,577,609 | FWDAKCKRHPZQNZ-SNVBAGLBSA-N | 288.269 | 1.904 | 0 | 10 | CDAE | null | Nc1c(F)cccc1C(=O)N1CCO[C@@H](C(F)F)CC1 | true | CC(C)C1CCCC(C(C)C2CCCC(C)C2C)CC1 | O=C(c1ccccc1)N1CCCOCC1 | 288.269 | 67.0769 | 1.9041 | 3 | 1 |
Cc1nn(C)c(C(=O)N2CC[C@@H](CC(=O)O)[C@H]2C)c1Cl | 2,240,877,679 | JZSLJWQMKPEFEC-BDAKNGLRSA-N | 299.758 | 1.707 | 0 | 10 | CDAE | null | Cc1nn(C)c(C(=O)N2CC[C@@H](CC(=O)O)[C@H]2C)c1Cl | true | CC(C)CC1CCC(C(C)C2C(C)CC(C)C2C)C1C | O=C(c1ccn[nH]1)N1CCCC1 | 299.758 | 73.8133 | 1.70722 | 4 | 1 |
CC[C@@H]([C@@H](C)CN(C)C)N1CCC2(CC1)CNC2 | 2,260,282,452 | PWODSTIKUQMQCM-KBPBESRZSA-N | 253.434 | 1.648 | 0 | 10 | CDAE | null | CC[C@@H]([C@@H](C)CN(C)C)N1CCC2(CC1)CNC2 | true | CCC(C(C)CC(C)C)C1CCC2(CCC2)CC1 | C1CC2(CCN1)CNC2 | 253.434 | 77.9067 | 1.6481 | 3 | 1 |
CC[C@](O)(C(=O)CC[C@H]1CCS(=O)(=O)C1)C(C)C | 2,030,360,455 | KKTUPIYAULAYCF-WCQYABFASA-N | 276.398 | 1.568 | 0 | 10 | CDAE | null | CC[C@](O)(C(=O)CC[C@H]1CCS(=O)(=O)C1)C(C)C | true | CCC(C)(C(C)C)C(C)CCC1CCC(C)(C)C1 | O=S1(=O)CCCC1 | 276.398 | 71.0806 | 1.5675 | 4 | 1 |
CC(C)=CC[C@@H](N)C(=O)N(C)CC12COC(CF)(C1)C2 | 2,202,838,869 | MFYAVKUSALEGNR-LRVUVFPRSA-N | 284.375 | 1.647 | 0 | 10 | CDAE | null | CC(C)=CC[C@@H](N)C(=O)N(C)CC12COC(CF)(C1)C2 | true | CCC12CCC(CC(C)C(C)C(C)CCC(C)C)(C1)C2 | C1OC2CC1C2 | 284.375 | 75.9854 | 1.6471 | 3 | 1 |
COC[C@@H](Nc1cc2c(cc1N)NC(=O)CC2)C1CC1 | 397,305,519 | HQZHGOYYBZYEMD-CQSZACIVSA-N | 275.352 | 1.99 | 0 | 10 | CDAE | null | COC[C@@H](Nc1cc2c(cc1N)NC(=O)CC2)C1CC1 | true | CCCC(CC1CC2CCC(C)CC2CC1C)C1CC1 | O=C1CCc2cc(NCC3CC3)ccc2N1 | 275.352 | 79.8158 | 1.9904 | 4 | 3 |
CCCc1nc(CNC[C@@H]2C[C@H]3OCC[C@@H]3N2)cs1 | 2,132,300,852 | LFFAZMWBKPWDSC-WCFLWFBJSA-N | 281.425 | 1.705 | 0 | 10 | CDAE | null | CCCc1nc(CNC[C@@H]2C[C@H]3OCC[C@@H]3N2)cs1 | true | CCCC1CCC(CCCC2CC3CCCC3C2)C1 | c1nc(CNCC2CC3OCCC3N2)cs1 | 281.425 | 77.5014 | 1.7046 | 5 | 2 |
C[C@@H]1C[C@@H](CNC2CCC(N)CC2)CCS1(=O)=O | 1,973,998,031 | VNFYDLFJDPQUOS-IALDZJHCSA-N | 274.43 | 1.059 | 0 | 10 | CDAE | null | C[C@@H]1C[C@@H](CNC2CCC(N)CC2)CCS1(=O)=O | true | CC1CCC(CCC2CCC(C)(C)C(C)C2)CC1 | O=S1(=O)CCC(CNC2CCCCC2)CC1 | 274.43 | 74.2069 | 1.0592 | 4 | 2 |
O=C(NC[C@H]1C[C@@H]2CC[C@H]1O2)C1CC2(CCNC2)C1 | 2,330,010,386 | BELOTIJOZNLIFN-BOEZANNTSA-N | 264.369 | 1.06 | 0 | 10 | CDAE | null | O=C(NC[C@H]1C[C@@H]2CC[C@H]1O2)C1CC2(CCNC2)C1 | true | CC(CCC1CC2CCC1C2)C1CC2(CCCC2)C1 | O=C(NCC1CC2CCC1O2)C1CC2(CCNC2)C1 | 264.369 | 71.6554 | 1.0598 | 3 | 2 |
O[C@@H](c1cccc2c1CCO2)[C@]12CNC[C@H]1CCO2 | 2,333,849,741 | LUACPISSXNOWEC-ONERCXAPSA-N | 261.321 | 1.033 | 0 | 10 | CDAE | null | O[C@@H](c1cccc2c1CCO2)[C@]12CNC[C@H]1CCO2 | true | CC(C1CCCC2CCCC21)C12CCCC1CCC2 | c1cc(CC23CNCC2CCO3)c2c(c1)OCC2 | 261.321 | 70.2605 | 1.0334 | 4 | 2 |
Cn1nc(Br)cc1[C@@H](O)C[C@@H]1CCCO1 | 718,736,271 | PZMOBWZPWROYOH-CBAPKCEASA-N | 275.146 | 1.785 | 0 | 10 | CDAE | null | Cn1nc(Br)cc1[C@@H](O)C[C@@H]1CCCO1 | true | CC1CC(C)C(C(C)CC2CCCC2)C1 | c1cc(CCC2CCCO2)[nH]n1 | 275.146 | 59.4588 | 1.7851 | 4 | 1 |
NC[C@H]1CCCCN1C(=O)c1ccc(F)cc1O | 300,255,526 | ADMLKOUQRMJKGP-SNVBAGLBSA-N | 252.289 | 1.485 | 0 | 10 | CDAE | null | NC[C@H]1CCCCN1C(=O)c1ccc(F)cc1O | true | CCC1CCCCC1C(C)C1CCC(C)CC1C | O=C(c1ccccc1)N1CCCCC1 | 252.289 | 65.7947 | 1.4847 | 3 | 2 |
C[C@]1([C@@](C)(Sc2ccnnc2)C(=O)O)CCN1 | 2,307,000,497 | KBOWNZQVMUWCPQ-MNOVXSKESA-N | 253.327 | 1.164 | 0 | 10 | CDAE | null | C[C@]1([C@@](C)(Sc2ccnnc2)C(=O)O)CCN1 | true | CC(C)C(C)(CC1CCCCC1)C1(C)CCC1 | c1cc(SCC2CCN2)cnn1 | 253.327 | 64.9545 | 1.164 | 5 | 2 |
Cc1cnc(F)cc1C(=O)N[C@@H]1Cc2cncn2C1 | 908,761,032 | QTQZJVZGHIWHNC-SECBINFHSA-N | 260.272 | 1.08 | 0 | 10 | CDAE | null | Cc1cnc(F)cc1C(=O)N[C@@H]1Cc2cncn2C1 | true | CC1CCC(C)C(C(C)CC2CC3CCCC3C2)C1 | O=C(NC1Cc2cncn2C1)c1ccncc1 | 260.272 | 66.1172 | 1.08032 | 4 | 1 |
CO[C@H]1CCC[C@@H](CNCCC(F)(F)C(=O)O)C1 | 2,062,740,506 | LVKQVECMYOTWGJ-ZJUUUORDSA-N | 265.3 | 1.891 | 0 | 10 | CDAE | null | CO[C@H]1CCC[C@@H](CNCCC(F)(F)C(=O)O)C1 | true | CCC1CCCC(CCCCC(C)(C)C(C)C)C1 | C1CCCCC1 | 265.3 | 62.8245 | 1.8912 | 3 | 2 |
COC(C)(C)C[C@](C)(N[C@H](C)C1(CO)CC1)C(=O)O | 2,349,407,824 | IICQQHGIHWRZOS-MFKMUULPSA-N | 273.373 | 1.395 | 0 | 10 | CDAE | null | COC(C)(C)C[C@](C)(N[C@H](C)C1(CO)CC1)C(=O)O | true | CCC(C)(C)CC(C)(CC(C)C1(CC)CC1)C(C)C | C1CC1 | 273.373 | 73.0963 | 1.3954 | 4 | 3 |
CCN1CC[C@](C[C@@]23CCOC[C@@H]2C3)(OCCCN)C1 | 2,292,847,009 | LQYCHXBKJMPXJW-HRCADAONSA-N | 282.428 | 1.633 | 0 | 10 | CDAE | null | CCN1CC[C@](C[C@@]23CCOC[C@@H]2C3)(OCCCN)C1 | true | CCCCCC1(CC23CCCCC2C3)CCC(CC)C1 | C1CC(CC23CCOCC2C3)CN1 | 282.428 | 79.6784 | 1.6329 | 4 | 1 |
COc1ncc(CCNC(=O)CC2(CSC)CC2)cn1 | 863,447,447 | UUBBVAGGNKJDIM-UHFFFAOYSA-N | 295.408 | 1.677 | 0 | 10 | CDAE | null | COc1ncc(CCNC(=O)CC2(CSC)CC2)cn1 | true | CCCC1(CC(C)CCCC2CCC(CC)CC2)CC1 | O=C(CC1CC1)NCCc1cncnc1 | 295.408 | 79.9637 | 1.6772 | 5 | 1 |
CCN[C@](C)(CCCN1C[C@H](C)O[C@H](C)C1)C(=O)OC | 45,376,997 | IKFCPZDTJUKWOD-VNHYZAJKSA-N | 286.416 | 1.417 | 0 | 10 | CDAE | null | CCN[C@](C)(CCCN1C[C@@H](C)O[C@@H](C)C1)C(=O)OC | false | CCCC(C)(CCCC1CC(C)CC(C)C1)C(C)CC | C1COCCN1 | 286.416 | 79.7807 | 1.417 | 5 | 1 |
CN1C[C@H]2[C@@H](NC(=O)NCc3ccccc3F)CC[C@H]2C1 | 1,772,406,799 | VMSURQWFYQYLOG-GUTXKFCHSA-N | 291.37 | 1.965 | 0 | 10 | CDAE | null | CN1C[C@@H]2CC[C@H](NC(=O)NCc3ccccc3F)[C@@H]2C1 | false | CC(CCC1CCCCC1C)CC1CCC2CC(C)CC12 | O=C(NCc1ccccc1)NC1CCC2CNCC21 | 291.37 | 79.2704 | 1.9651 | 2 | 2 |
C[C@@H]1[C@@H](N(C)C)CCN1[C@H](C)[C@H]1CC[C@H](N)CC1 | 2,082,132,730 | GNYHZAOSVNMMST-RYPNDVFKSA-N | 253.434 | 1.917 | 0 | 10 | CDAE | null | C[C@@H]1[C@@H](N(C)C)CCN1[C@H](C)[C@H]1CC[C@H](N)CC1 | true | CC1CCC(C(C)C2CCC(C(C)C)C2C)CC1 | C1CCC(CN2CCCC2)CC1 | 253.434 | 77.6554 | 1.9168 | 3 | 1 |
CN1CC[C@@H](CN(C)CC2(N)CC(C(F)F)C2)C1 | 2,035,650,959 | OQSXUKKYWRGUDB-XSRFYTQQSA-N | 261.36 | 1.243 | 0 | 10 | CDAE | null | CN1CC[C@@H](CN(C)CC2(N)CC(C(F)F)C2)C1 | true | CC1CCC(CC(C)CC2(C)CC(C(C)C)C2)C1 | C1CC(CNCC2CCNC2)C1 | 261.36 | 68.7474 | 1.2425 | 3 | 1 |
CC[C@@H](CCO)NCc1cc(C(N)=O)ccc1F | 134,392,546 | DNTIXUHNPHLVCF-NSHDSACASA-N | 254.305 | 1.175 | 0 | 10 | CDAE | null | CC[C@@H](CCO)NCc1cc(C(N)=O)ccc1F | true | CCCC(CC)CCC1CC(C(C)C)CCC1C | c1ccccc1 | 254.305 | 67.5394 | 1.1752 | 3 | 3 |
CN1CC[C@@H]2[C@H](CCN2CCC[C@H]2CCCNC2)C1 | 2,114,505,314 | VTJAWKBKOJMRNP-BZUAXINKSA-N | 265.445 | 1.792 | 0 | 10 | CDAE | null | CN1CC[C@@H]2[C@H](CCN2CCC[C@H]2CCCNC2)C1 | true | CC1CCC2C(CCCC3CCCCC3)CCC2C1 | C1CNCC(CCCN2CCC3CNCCC32)C1 | 265.445 | 80.4097 | 1.7922 | 3 | 1 |
CCN[C@H](c1nnnn1C)[C@@H](O)c1cc(C)cc(Cl)c1 | 2,148,181,526 | LMZIKEPTUBWZRZ-RYUDHWBXSA-N | 295.774 | 1.556 | 0 | 10 | CDAE | null | CCN[C@H](c1nnnn1C)[C@@H](O)c1cc(C)cc(Cl)c1 | true | CCCC(C(C)C1CC(C)CC(C)C1)C1CCCC1C | c1ccc(CCc2nnn[nH]2)cc1 | 295.774 | 76.3645 | 1.55612 | 6 | 2 |
CN1C[C@@H](NC(=O)CCCOc2cccnc2)C(C)(C)C1 | 1,652,491,590 | MAMBKYTVBAUYKV-CQSZACIVSA-N | 291.395 | 1.697 | 0 | 10 | CDAE | null | CN1C[C@@H](NC(=O)CCCOc2cccnc2)C(C)(C)C1 | true | CC(CCCCC1CCCCC1)CC1CC(C)CC1(C)C | O=C(CCCOc1cccnc1)NC1CCNC1 | 291.395 | 82.1747 | 1.697 | 4 | 1 |
C[C@@H]1CCc2sc(C(=O)N[C@@]34CNC[C@@H]3C4)cc2C1 | 2,230,716,695 | DZGXJEJPTUANPN-VPJDZLOFSA-N | 276.405 | 1.965 | 0 | 10 | CDAE | null | C[C@@H]1CCc2sc(C(=O)N[C@@]34CNC[C@@H]3C4)cc2C1 | true | CC1CCC2CC(C(C)CC34CCCC3C4)CC2C1 | O=C(NC12CNCC1C2)c1cc2c(s1)CCCC2 | 276.405 | 76.6819 | 1.9646 | 3 | 2 |
CO[C@H]1CCC[C@]1(NCC1(OC)CCCC1)C(=O)O | 2,345,490,746 | ZEFMYTCDFCMMDM-SMDDNHRTSA-N | 271.357 | 1.558 | 0 | 10 | CDAE | null | CO[C@H]1CCC[C@]1(NCC1(OC)CCCC1)C(=O)O | true | CCC1CCCC1(CCC1(CC)CCCC1)C(C)C | C1CCC(CNC2CCCC2)C1 | 271.357 | 71.2255 | 1.5575 | 4 | 2 |
CC[C@@H]1CC[C@H](C(=O)NCCCN(C)C(=O)C2CCC2)O1 | 1,758,384,649 | NKQZSWDTWCDRIQ-ZIAGYGMSSA-N | 296.411 | 1.709 | 0 | 10 | CDAE | null | CC[C@@H]1CC[C@H](C(=O)NCCCN(C)C(=O)C2CCC2)O1 | true | CCC1CCC(C(C)CCCCC(C)C(C)C2CCC2)C1 | O=C(NCCCNC(=O)C1CCCO1)C1CCC1 | 296.411 | 80.7907 | 1.7088 | 3 | 1 |
Cc1ccccc1S(=O)(=O)CC(=O)[C@@H]1CC1(F)F | 2,296,765,990 | MJRNBWNRQHNCPY-VIFPVBQESA-N | 274.288 | 1.993 | 0 | 10 | CDAE | null | Cc1ccccc1S(=O)(=O)CC(=O)[C@@H]1CC1(F)F | true | CC1CCCCC1C(C)(C)CC(C)C1CC1(C)C | O=C(CS(=O)(=O)c1ccccc1)C1CC1 | 274.288 | 61.2928 | 1.99302 | 3 | 0 |
Nc1ccc(F)c(C(=O)N2CC[C@H](O)[C@@H](F)C2)c1F | 2,088,324,724 | PNHOLGLNJJIQTN-CBAPKCEASA-N | 274.242 | 1.092 | 0 | 10 | CDAE | null | Nc1ccc(F)c(C(=O)N2CC[C@H](O)[C@@H](F)C2)c1F | true | CC1CCC(C(C)C2C(C)CCC(C)C2C)CC1C | O=C(c1ccccc1)N1CCCCC1 | 274.242 | 62.1937 | 1.0919 | 3 | 2 |
CC[C@@H]1OCC[C@H]1C(=O)N1CCOC[C@@H]1c1cccn1C | 1,362,321,782 | ALRIXSUDILHALO-YUELXQCFSA-N | 292.379 | 1.74 | 0 | 10 | CDAE | null | CC[C@@H]1OCC[C@H]1C(=O)N1CCOC[C@@H]1c1cccn1C | true | CCC1CCCC1C(C)C1CCCCC1C1CCCC1C | O=C(C1CCOC1)N1CCOCC1c1ccc[nH]1 | 292.379 | 78.824 | 1.7401 | 4 | 0 |
O=CN[C@H](CSCC/C=C/Br)C(=O)O | 1,892,328,948 | VVYWNAHGOGEALC-RCYFRSRISA-N | 282.159 | 1.218 | 0 | 10 | CDAE | null | O=CN[C@H](CSCC/C=C/Br)C(=O)O | true | CCCC(CCCCCCC)C(C)C | 282.159 | 60.6325 | 1.2175 | 3 | 2 | |
O=C(N[C@H]1CC[C@@]2(CCCOC2)C1)[C@H]1C=C[C@H]1C(=O)O | 2,185,138,308 | RKSUTLRNVBBNSL-OHTBPHCPSA-N | 279.336 | 1.339 | 0 | 10 | CDAE | null | O=C(N[C@H]1CC[C@@]2(CCCOC2)C1)[C@H]1C=C[C@H]1C(=O)O | true | CC(C)C1CCC1C(C)CC1CCC2(CCCCC2)C1 | O=C(NC1CCC2(CCCOC2)C1)C1C=CC1 | 279.336 | 72.0235 | 1.3387 | 3 | 2 |
CC[C@H]1CC[C@@H](CN2CC(C)(CS(C)(=O)=O)C2)O1 | 2,081,643,690 | YHIIHYBVHBHZCY-RYUDHWBXSA-N | 275.414 | 1.311 | 0 | 10 | CDAE | null | CC[C@H]1CC[C@@H](CN2CC(C)(CS(C)(=O)=O)C2)O1 | true | CCC1CCC(CC2CC(C)(CC(C)(C)C)C2)C1 | C1COC(CN2CCC2)C1 | 275.414 | 72.4438 | 1.3105 | 4 | 0 |
N=[S@](=O)(c1ccccc1)N1CCC[C@H](CO)[C@@H]1CO | 1,879,724,835 | DPHTWPXUXBJJRM-RGIROJJOSA-N | 284.381 | 1.072 | 0 | 10 | CDAE | null | N=[S@](=O)(c1ccccc1)N1CCC[C@H](CO)[C@@H]1CO | true | CCC1CCCC(C(C)(C)C2CCCCC2)C1CC | N=S(=O)(c1ccccc1)N1CCCCC1 | 284.381 | 72.9597 | 1.07247 | 4 | 3 |
C[C@@H](F)[C@H](N)C(=O)c1nccc(C(F)(F)F)n1 | 2,015,953,847 | ZXOWKXJPZLSJAQ-XINAWCOVSA-N | 251.183 | 1.363 | 0 | 10 | CDAE | null | C[C@@H](F)[C@H](N)C(=O)c1nccc(C(F)(F)F)n1 | true | CC(C)C(C)C(C)C1CCCC(C(C)(C)C)C1 | c1cncnc1 | 251.183 | 49.9099 | 1.3634 | 4 | 1 |
C1CCC2(C1)COCC[C@H]2NC1CN([C@H]2CCOC2)C1 | 2,169,342,565 | UIFCQTZWNBTWIR-LSDHHAIUSA-N | 280.412 | 1.398 | 0 | 10 | CDAE | null | C1CCC2(C1)COCC[C@H]2NC1CN([C@H]2CCOC2)C1 | true | C1CCC(C2CC(CC3CCCCC34CCCC4)C2)C1 | C1CCC2(C1)COCCC2NC1CN(C2CCOC2)C1 | 280.412 | 77.8457 | 1.3984 | 4 | 1 |
CC[C@@H](CO)C(=O)N1CCCC[C@@H]1C(=O)OC(C)(C)C | 779,825,715 | YSLNPGMABIOVGQ-NWDGAFQWSA-N | 285.384 | 1.728 | 0 | 10 | CDAE | null | CC[C@@H](CO)C(=O)N1CCCC[C@@H]1C(=O)OC(C)(C)C | true | CCC(CC)C(C)C1CCCCC1C(C)CC(C)(C)C | C1CCNCC1 | 285.384 | 76.0638 | 1.7277 | 4 | 1 |
CC(C)(CN1C[C@H]2C[C@]1(C(=O)O)C2)[C@H]1CCCO1 | 2,072,403,047 | YISOKBKMHDXCDG-GYSYKLTISA-N | 253.342 | 1.741 | 0 | 10 | CDAE | null | CC(C)(CN1C[C@H]2C[C@]1(C(=O)O)C2)[C@H]1CCCO1 | true | CC(C)C12CC(CC1CC(C)(C)C1CCCC1)C2 | C1COC(CCN2CC3CC2C3)C1 | 253.342 | 67.4188 | 1.7406 | 3 | 1 |
CCN1CCN(C[C@@H]2C(=O)C[C@H]3CC(F)(F)C[C@H]32)CC1 | 2,160,202,212 | AOPZJUXXHPFATG-XQQFMLRXSA-N | 286.366 | 1.874 | 0 | 10 | CDAE | null | CCN1CCN(C[C@@H]2C(=O)C[C@H]3CC(F)(F)C[C@H]32)CC1 | true | CCC1CCC(CC2C(C)CC3CC(C)(C)CC32)CC1 | O=C1CC2CCCC2C1CN1CCNCC1 | 286.366 | 72.829 | 1.8744 | 3 | 0 |
CNC(=O)[C@H](C)N(C)CCc1ccc(OC)cc1 | 2,075,072,130 | HKOUHSIMNGPFBT-NSHDSACASA-N | 250.342 | 1.304 | 0 | 10 | CDAE | null | CNC(=O)[C@H](C)N(C)CCc1ccc(OC)cc1 | true | CCC1CCC(CCC(C)C(C)C(C)CC)CC1 | c1ccccc1 | 250.342 | 72.8567 | 1.304 | 3 | 1 |
CN[C@@H]1CCC2(CC2)C[C@@H]1N1CCn2cncc2C1 | 2,271,007,996 | UTRHNXUVDWMBNJ-KGLIPLIRSA-N | 260.385 | 1.619 | 0 | 10 | CDAE | null | CN[C@@H]1CCC2(CC2)C[C@@H]1N1CCn2cncc2C1 | true | CCC1CCC2(CC2)CC1C1CCC2CCCC2C1 | c1ncn2c1CN(C1CCCC3(CC3)C1)CC2 | 260.385 | 74.7907 | 1.6194 | 4 | 1 |
CCc1nc([C@H](NN)[C@@]23COC[C@H]2C3)cn1CC | 1,914,477,831 | PWYCTFIIRJVMIK-ICCXJUOJSA-N | 250.346 | 1.006 | 0 | 10 | CDAE | null | CCc1nc([C@H](NN)[C@@]23COC[C@H]2C3)cn1CC | true | CCC1CC(C(CC)C23CCCC2C3)CC1CC | c1nc(CC23COCC2C3)c[nH]1 | 250.346 | 68.7021 | 1.0063 | 5 | 2 |
CS(=O)(=O)C1CCN([C@]2(CN)CC[C@H]3C[C@@H]2C3)CC1 | 2,133,177,324 | OBZRAOGBDIUYOY-SCRDCRAPSA-N | 286.441 | 1.013 | 0 | 10 | CDAE | null | CS(=O)(=O)C1CCN([C@]2(CN)CC[C@H]3C[C@@H]2C3)CC1 | true | CCC1(C2CCC(C(C)(C)C)CC2)CCC2CC1C2 | C1CCN(C2CCC3CC2C3)CC1 | 286.441 | 76.6722 | 1.0129 | 4 | 1 |
COC[C@@H]1C[C@H](O)[C@@H](O[C@]2(CN)CCC(C)(C)C2)C1 | 2,136,821,971 | SGGSOSWCAPFRMG-UKTARXLSSA-N | 271.401 | 1.697 | 0 | 10 | CDAE | null | COC[C@H]1C[C@H](O[C@]2(CN)CCC(C)(C)C2)[C@@H](O)C1 | false | CCCC1CC(C)C(CC2(CC)CCC(C)(C)C2)C1 | C1CCC(OC2CCCC2)C1 | 271.401 | 74.8972 | 1.6965 | 4 | 2 |
CN[C@H](c1cccc2c1OCC2)[C@@]1(O)CCO[C@@H](C)C1 | 2,147,691,287 | DAZFOMBKBGPWBE-IUIKQTSFSA-N | 277.364 | 1.812 | 0 | 10 | CDAE | null | CN[C@H](c1cccc2c1OCC2)[C@@]1(O)CCO[C@@H](C)C1 | true | CCC(C1CCCC2CCCC21)C1(C)CCCC(C)C1 | c1cc2c(c(CC3CCOCC3)c1)OCC2 | 277.364 | 77.0395 | 1.812 | 4 | 2 |
O=C([C@H]1C[C@H](O)CCN1)N1CCCCC2(CCC2)C1 | 2,120,971,463 | UJJBDEBJHVFZMZ-CHWSQXEVSA-N | 266.385 | 1.282 | 0 | 10 | CDAE | null | O=C([C@H]1C[C@H](O)CCN1)N1CCCCC2(CCC2)C1 | true | CC1CCCC(C(C)C2CCCCC3(CCC3)C2)C1 | O=C(C1CCCCN1)N1CCCCC2(CCC2)C1 | 266.385 | 73.7465 | 1.2821 | 3 | 2 |
Cc1cccc(N2C(=N)NC[C@]23CCCNCC3)c1 | 2,104,235,562 | XOMMLUDZCYRXPC-OAHLLOKOSA-N | 258.369 | 1.852 | 0 | 10 | CDAE | null | Cc1cccc(N2C(=N)NC[C@]23CCCNCC3)c1 | true | CC1CCCC(C2C(C)CCC23CCCCCC3)C1 | N=C1NCC2(CCCNCC2)N1c1ccccc1 | 258.369 | 78.8391 | 1.85169 | 2 | 3 |
CC1(C)OC[C@H](CN2CCC[C@]3(CCCOC3)C2)[C@H]1N | 2,171,236,065 | TXHVMDABXMYRKR-LZWOXQAQSA-N | 282.428 | 1.631 | 0 | 10 | CDAE | null | CC1(C)OC[C@H](CN2CCC[C@]3(CCCOC3)C2)[C@H]1N | true | CC1C(CC2CCCC3(CCCCC3)C2)CCC1(C)C | C1COCC2(C1)CCCN(CC1CCOC1)C2 | 282.428 | 79.6564 | 1.6313 | 4 | 1 |
CCS(=O)(=O)CC(=O)c1cnn(CC(C)C)c1 | 2,015,455,701 | XQCPTDOAVNBLNJ-UHFFFAOYSA-N | 258.343 | 1.157 | 0 | 10 | CDAE | null | CCS(=O)(=O)CC(=O)c1cnn(CC(C)C)c1 | true | CCC(C)(C)CC(C)C1CCC(CC(C)C)C1 | c1cn[nH]c1 | 258.343 | 65.7233 | 1.1565 | 5 | 0 |
CCCc1nc(C(=O)N[C@H]2CCC[C@H]2CF)n[nH]1 | 2,260,467,873 | TUPOCIKBFMJPTF-IUCAKERBSA-N | 254.309 | 1.625 | 0 | 10 | CDAE | null | CCCc1nc(C(=O)N[C@H]2CCC[C@H]2CF)n[nH]1 | true | CCCC1CCC(C(C)CC2CCCC2CC)C1 | O=C(NC1CCCC1)c1nc[nH]n1 | 254.309 | 64.9479 | 1.6252 | 3 | 2 |
C[C@]12C[C@H](C1)[C@H](C[C@H](N)[C@H]1CCCCS1(=O)=O)CO2 | 2,337,792,562 | LHXORZNWIJLDSN-RGDJUOJXSA-N | 287.425 | 1.486 | 0 | 10 | CDAE | null | C[C@]12C[C@H](C1)[C@H](C[C@H](N)[C@H]1CCCCS1(=O)=O)CO2 | true | CC(CC1CCC2(C)CC1C2)C1CCCCC1(C)C | O=S1(=O)CCCCC1CCC1COC2CC1C2 | 287.425 | 74.5892 | 1.4862 | 4 | 1 |
C[C@@H]1CC[C@H]1CNC(=O)N1CC=C(CC(=O)O)CC1 | 2,227,905,421 | KYVLDMLZPMYWJQ-PWSUYJOCSA-N | 266.341 | 1.849 | 0 | 10 | CDAE | null | C[C@@H]1CC[C@H]1CNC(=O)N1CC=C(CC(=O)O)CC1 | true | CC(C)CC1CCC(C(C)CCC2CCC2C)CC1 | O=C(NCC1CCC1)N1CC=CCC1 | 266.341 | 71.8125 | 1.8489 | 2 | 2 |
CCCCC[C@@H](O)[C@H](N)CCCCS(C)(=O)=O | 1,943,456,219 | WTDXOGWBYHDQBG-VXGBXAGGSA-N | 265.419 | 1.47 | 0 | 10 | CDAE | null | CCCCC[C@@H](O)[C@H](N)CCCCS(C)(=O)=O | true | CCCCCC(C)C(C)CCCCC(C)(C)C | 265.419 | 71.686 | 1.4698 | 4 | 2 | |
C[C@H]1[C@H](C)[C@H](N[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2O)CCN1C | 2,076,519,687 | QKFJKGCCSSMGEG-CNBXDPTCSA-N | 252.402 | 1.464 | 0 | 10 | CDAE | null | C[C@@H]1[C@H](N[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2O)CCN(C)[C@H]1C | false | CC1CCC(CC2C3CCC(C3)C2C)C(C)C1C | C1CC(NC2CC3CCC2C3)CCN1 | 252.402 | 73.4225 | 1.4641 | 3 | 2 |
CN(C[C@H](N)C1C(C)(C)C1(C)C)C[C@]12COC[C@@H]1C2 | 706,996,140 | IDIFZDQSZREKRN-MQIPJXDCSA-N | 266.429 | 1.964 | 0 | 10 | CDAE | null | CN(C[C@H](N)C1C(C)(C)C1(C)C)C[C@]12COC[C@@H]1C2 | true | CC(CC(C)C1C(C)(C)C1(C)C)CC12CCCC1C2 | C(CC1CC1)NCC12COCC1C2 | 266.429 | 77.8834 | 1.9642 | 3 | 1 |
COC(=O)[C@]1([C@H](O)[C@H]2C[C@H]3CC[C@H]2C3)C[C@H](F)CN1 | 2,108,502,115 | KSUINLBIUGEHAU-OIMSZVIISA-N | 271.332 | 1.027 | 0 | 10 | CDAE | null | COC(=O)[C@]1([C@H](O)[C@H]2C[C@H]3CC[C@H]2C3)C[C@H](F)CN1 | true | CCC(C)C1(C(C)C2CC3CCC2C3)CCC(C)C1 | C1CNC(CC2CC3CCC2C3)C1 | 271.332 | 67.2075 | 1.0267 | 4 | 2 |
COC[C@]1(C)C[C@@H]1CN1CCCC[C@H]1C(=N)NO | 2,257,064,091 | UVPHJSZLBHBVER-MDZLAQPJSA-N | 255.362 | 1.47 | 0 | 10 | CDAE | null | COC[C@]1(C)C[C@@H]1CN1CCCC[C@H]1C(=N)NO | true | CCCC1(C)CC1CC1CCCCC1C(C)CC | C1CCN(CC2CC2)CC1 | 255.362 | 69.9509 | 1.46957 | 4 | 3 |
N[C@@H](CN1CC[C@H](c2cccs2)C1)C1COC1 | 2,009,657,780 | FNPZZWLQHJBSDH-JQWIXIFHSA-N | 252.383 | 1.511 | 0 | 10 | CDAE | null | N[C@@H](CN1CC[C@H](c2cccs2)C1)C1COC1 | true | CC(CC1CCC(C2CCCC2)C1)C1CCC1 | c1csc(C2CCN(CCC3COC3)C2)c1 | 252.383 | 70.4014 | 1.5111 | 4 | 1 |
C[C@@H]1CN(C(=O)N[C@@](C)(C(=O)O)C(F)F)CC1(F)F | 2,102,160,799 | HZFDAJZSQYZWRK-MLUIRONXSA-N | 286.225 | 1.391 | 0 | 10 | CDAE | null | C[C@@H]1CN(C(=O)N[C@@](C)(C(=O)O)C(F)F)CC1(F)F | true | CC(CC(C)(C(C)C)C(C)C)C1CC(C)C(C)(C)C1 | C1CCNC1 | 286.225 | 56.2605 | 1.3914 | 2 | 2 |
C[C@@H]1OC[C@H](NC[C@@H](O)c2cccc(F)c2)[C@H]1C | 405,570,443 | COKLYJXFDOBZHD-TXFQPVFDSA-N | 253.317 | 1.872 | 0 | 10 | CDAE | null | C[C@@H]1[C@@H](NC[C@@H](O)c2cccc(F)c2)CO[C@H]1C | false | CC1CCCC(C(C)CCC2CCC(C)C2C)C1 | c1ccc(CCNC2CCOC2)cc1 | 253.317 | 67.7285 | 1.8721 | 3 | 2 |
C[S@](=O)CC1CN(C[C@@H]2CC[C@@H](CNC3CCC3)C2)C1 | 2,202,702,343 | XGHNZZCMUXKEBN-JZKQVHKSSA-N | 298.496 | 1.855 | 0 | 10 | CDAE | null | C[S@](=O)CC1CN(C[C@@H]2CC[C@@H](CNC3CCC3)C2)C1 | true | CC(C)CC1CC(CC2CCC(CCC3CCC3)C2)C1 | C1CC(NCC2CCC(CN3CCC3)C2)C1 | 298.496 | 85.3361 | 1.8551 | 3 | 1 |
CC(C)[C@H](CC(=N)N)N1CC[C@H]2CC[C@H](O)[C@H]1C2 | 2,031,890,895 | ZBCIYMGOGIZWHN-XQHKEYJVSA-N | 253.39 | 1.572 | 0 | 10 | CDAE | null | CC(C)[C@H](CC(=N)N)N1CC[C@H]2CC[C@H](O)[C@H]1C2 | true | CC(C)CC(C(C)C)C1CCC2CCC(C)C1C2 | C1CC2CCNC(C1)C2 | 253.39 | 73.6159 | 1.57237 | 3 | 3 |
CC(C)[C@H](NC(=O)N[C@@H]1CCCC[C@@H]1F)C(N)=O | 876,005,035 | YPRGHYCARMDTHL-AEJSXWLSSA-N | 259.325 | 1.076 | 0 | 10 | CDAE | null | CC(C)[C@H](NC(=O)N[C@@H]1CCCC[C@@H]1F)C(N)=O | true | CC(CC1CCCCC1C)CC(C(C)C)C(C)C | C1CCCCC1 | 259.325 | 66.6398 | 1.0762 | 2 | 3 |
CCc1nnc(C[C@H](O)C[C@@H]2CCCCO2)s1 | 702,694,119 | LDRMKMLWDIOVQO-ZJUUUORDSA-N | 256.371 | 1.963 | 0 | 10 | CDAE | null | CCc1nnc(C[C@H](O)C[C@@H]2CCCCO2)s1 | true | CCC1CCC(CC(C)CC2CCCCC2)C1 | c1nnc(CCCC2CCCCO2)s1 | 256.371 | 67.2058 | 1.9631 | 5 | 1 |
CCOC(=O)CC[C@@H](C)NC(=O)c1cncc(O)c1 | 179,427,376 | KFIBWYBLQCPCPQ-SECBINFHSA-N | 266.297 | 1.249 | 0 | 10 | CDAE | null | CCOC(=O)CC[C@@H](C)NC(=O)c1cncc(O)c1 | true | CCCC(C)CCC(C)CC(C)C1CCCC(C)C1 | c1ccncc1 | 266.297 | 68.697 | 1.2488 | 5 | 2 |
CC(C)Cc1nsc(C[C@]2(CO)CC=CCO2)n1 | 2,041,011,123 | HOIXGBUGDLYAGV-ZDUSSCGKSA-N | 268.382 | 1.987 | 0 | 10 | CDAE | null | CC(C)Cc1nsc(C[C@]2(CO)CC=CCO2)n1 | true | CCC1(CC2CCC(CC(C)C)C2)CCCCC1 | C1=CCC(Cc2ncns2)OC1 | 268.382 | 71.6808 | 1.9867 | 5 | 1 |
CC[C@]1(F)CCN(CCOC(C)(C)C(=N)NO)C1 | 2,048,774,410 | JHAKLAGLVAYOEZ-LBPRGKRZSA-N | 261.341 | 1.562 | 0 | 10 | CDAE | null | CC[C@]1(F)CCN(CCOC(C)(C)C(=N)NO)C1 | true | CCC(C)C(C)(C)CCCC1CCC(C)(CC)C1 | C1CCNC1 | 261.341 | 67.8669 | 1.56167 | 4 | 3 |
CC(C)c1ocnc1CN(C)C(=O)c1ncoc1CN | 2,160,363,960 | LZGGOOLUCDFSPA-UHFFFAOYSA-N | 278.312 | 1.517 | 0 | 10 | CDAE | null | CC(C)c1ocnc1CN(C)C(=O)c1ncoc1CN | true | CCC1CCCC1C(C)C(C)CC1CCCC1C(C)C | O=C(NCc1cocn1)c1cocn1 | 278.312 | 70.7839 | 1.5169 | 6 | 1 |
CS(=O)(=O)c1ccccc1[C@@H](NN)c1cscn1 | 2,038,410,758 | SOWJDQNEYXJNIZ-LLVKDONJSA-N | 283.378 | 1.099 | 0 | 10 | CDAE | null | CS(=O)(=O)c1ccccc1[C@@H](NN)c1cscn1 | true | CCC(C1CCCC1)C1CCCCC1C(C)(C)C | c1ccc(Cc2cscn2)cc1 | 283.378 | 70.8319 | 1.0993 | 6 | 2 |
CC(C)(N)CCC(=O)Nc1ccc([C@H]2CNCCO2)cc1 | 659,364,818 | BIRDJYYXAPCTDT-CQSZACIVSA-N | 291.395 | 1.804 | 0 | 10 | CDAE | null | CC(C)(N)CCC(=O)Nc1ccc([C@H]2CNCCO2)cc1 | true | CC(CCC(C)(C)C)CC1CCC(C2CCCCC2)CC1 | c1ccc(C2CNCCO2)cc1 | 291.395 | 84.1348 | 1.8035 | 4 | 3 |
Cn1cncc1CNS(=O)(=O)[C@@H]1C[C@@H]2CC[C@H]1C2 | 333,239,429 | ZQTGBMVOTMJYFK-JFGNBEQYSA-N | 269.37 | 1.028 | 0 | 10 | CDAE | null | Cn1cncc1CNS(=O)(=O)[C@@H]1C[C@@H]2CC[C@H]1C2 | true | CC1CCCC1CCC(C)(C)C1CC2CCC1C2 | O=S(=O)(NCc1cnc[nH]1)C1CC2CCC1C2 | 269.37 | 68.2035 | 1.0281 | 4 | 1 |
CCN(CC)[S@](C)(=O)=N[C@H]1C[C@@H](COC)C[C@@H]1O | 2,048,516,276 | IEDRIVUZPKRWAK-XBQNPMMNSA-N | 278.418 | 1.127 | 0 | 10 | CDAE | null | CCN(CC)[S@](C)(=O)=N[C@H]1C[C@@H](COC)C[C@@H]1O | true | CCCC1CC(C)C(CC(C)(C)C(CC)CC)C1 | C1CCCC1 | 278.418 | 73.8102 | 1.1269 | 4 | 1 |
CCn1ncc(Cl)c1[C@H](O)[C@@H]1C[C@@H]2CNC[C@@H]2C1 | 2,040,964,695 | NZNPPCDOEKGUMD-ORXSELOVSA-N | 269.776 | 1.835 | 0 | 10 | CDAE | null | CCn1ncc(Cl)c1[C@H](O)[C@H]1C[C@H]2CNC[C@H]2C1 | false | CCC1CCC(C)C1C(C)C1CC2CCCC2C1 | c1cc(CC2CC3CNCC3C2)[nH]n1 | 269.776 | 70.4445 | 1.8354 | 4 | 2 |
CC(=O)N[C@H](CNCCc1ccns1)C(C)(C)C | 1,332,752,235 | FVIVZYINWMTDQY-GFCCVEGCSA-N | 269.414 | 1.826 | 0 | 10 | CDAE | null | CC(=O)N[C@H](CNCCc1ccns1)C(C)(C)C | true | CC(C)CC(CCCCC1CCCC1)C(C)(C)C | c1cnsc1 | 269.414 | 75.7474 | 1.826 | 4 | 2 |
CN1C[C@@H]2CC[C@H](C1)N2C(=O)C1CC2(C1)CC2(F)F | 913,531,897 | BNIZLAOMPHFPQR-VOZVASTJSA-N | 270.323 | 1.727 | 0 | 10 | CDAE | null | CN1C[C@H]2CC[C@@H](C1)N2C(=O)C1CC2(C1)CC2(F)F | false | CC1CC2CCC(C1)C2C(C)C1CC2(C1)CC2(C)C | O=C(C1CC2(CC2)C1)N1C2CCC1CNC2 | 270.323 | 65.874 | 1.7268 | 2 | 0 |
C[C@H]1C[C@H](NC(=O)C2(C(N)=S)CCCCC2)CCO1 | 235,704,459 | VYLFAOYLRUVBOD-WDEREUQCSA-N | 284.425 | 1.907 | 0 | 10 | CDAE | null | C[C@H]1C[C@H](NC(=O)C2(C(N)=S)CCCCC2)CCO1 | true | CC1CCCC(CC(C)C2(C(C)C)CCCCC2)C1 | O=C(NC1CCOCC1)C1CCCCC1 | 284.425 | 78.8821 | 1.9067 | 3 | 2 |
CCN[C@@H]1CCC[C@H](N2CC[C@](O)(CN(C)C)C2)CC1 | 2,151,158,852 | MGKDIGSTPYEQGY-PMPSAXMXSA-N | 283.46 | 1.296 | 0 | 10 | CDAE | null | CCN[C@@H]1CCC[C@H](N2CC[C@](O)(CN(C)C)C2)CC1 | true | CCCC1CCCC(C2CCC(C)(CC(C)C)C2)CC1 | C1CCCC(N2CCCC2)CC1 | 283.46 | 84.0315 | 1.2956 | 4 | 2 |
CCN(CC)CCCN(CC)CC[C@H]1COCCO1 | 2,108,893,914 | LKIRAJKVEUGLJM-HNNXBMFYSA-N | 272.433 | 1.846 | 0 | 10 | CDAE | null | CCN(CC)CCCN(CC)CC[C@H]1COCCO1 | true | CCC(CC)CCCC(CC)CCC1CCCCC1 | C1COCCO1 | 272.433 | 79.695 | 1.8457 | 4 | 0 |
CCC(=CCNCCCCN1CCOC1=O)C(=O)O | 2,122,677,886 | JUMMIYHSGJTQRY-UHFFFAOYSA-N | 270.329 | 1.229 | 0 | 10 | CDAE | null | CCC(=CCNCCCCN1CCOC1=O)C(=O)O | true | CCC(CCCCCCCC1CCCC1C)C(C)C | O=C1NCCO1 | 270.329 | 71.0345 | 1.2294 | 4 | 2 |
CCNCc1c(N2C[C@H](C)OC[C@@H]2CC)ncn1C | 2,118,713,196 | LIPKKANYKSWIHB-RYUDHWBXSA-N | 266.389 | 1.533 | 0 | 10 | CDAE | null | CCNCc1c(N2C[C@H](C)OC[C@@H]2CC)ncn1C | true | CCCCC1C(C)CCC1C1CC(C)CCC1CC | c1nc(N2CCOCC2)c[nH]1 | 266.389 | 77.4277 | 1.5333 | 5 | 1 |
CCn1nncc1[C@@H](O)[C@@H](N)C1=CCC(C)(C)CC1 | 2,125,105,875 | HMUVWUOJKXLJBY-QWHCGFSZSA-N | 264.373 | 1.795 | 0 | 10 | CDAE | null | CCn1nncc1[C@@H](O)[C@@H](N)C1=CCC(C)(C)CC1 | true | CCC1CCCC1C(C)C(C)C1CCC(C)(C)CC1 | C1=C(CCc2cnn[nH]2)CCCC1 | 264.373 | 74.3462 | 1.7952 | 5 | 2 |
Cc1nnc(CC(=O)C2(CN)CCC(C)CC2)n1C | 690,713,648 | HWZMGLSPMJIXOI-UHFFFAOYSA-N | 264.373 | 1.39 | 0 | 10 | CDAE | null | Cc1nnc(CC(=O)C2(CN)CCC(C)CC2)n1C | true | CCC1(C(C)CC2CCC(C)C2C)CCC(C)CC1 | O=C(Cc1nnc[nH]1)C1CCCCC1 | 264.373 | 73.5704 | 1.39032 | 5 | 1 |
COC(=O)C[C@@H](C)SCCCO[C@H]1CCOC1 | 699,479,616 | LMPOALOMOIBYHQ-MNOVXSKESA-N | 262.371 | 1.867 | 0 | 10 | CDAE | null | COC(=O)C[C@@H](C)SCCCO[C@H]1CCOC1 | true | CCC(C)CC(C)CCCCCC1CCCC1 | C1CCOC1 | 262.371 | 68.346 | 1.8668 | 5 | 0 |
CC1CC(CCN[C@]2(C(=O)O)CSC3(CNC3)C2)C1 | 2,348,865,985 | VOVZQGWGPPHZEZ-MGULZYLOSA-N | 284.425 | 1.315 | 0 | 10 | CDAE | null | CC1CC(CCN[C@]2(C(=O)O)CSC3(CNC3)C2)C1 | true | CC1CC(CCCC2(C(C)C)CCC3(CCC3)C2)C1 | C1CC(CCNC2CSC3(CNC3)C2)C1 | 284.425 | 77.5502 | 1.3145 | 4 | 3 |
CC(C)n1cc([C@H](N)[C@](O)(C(F)F)C2CC2)cn1 | 2,077,277,849 | VXIBFUHKSVXEAJ-JQWIXIFHSA-N | 259.3 | 1.87 | 0 | 10 | CDAE | null | CC(C)n1cc([C@H](N)[C@](O)(C(F)F)C2CC2)cn1 | true | CC(C)C1CCC(C(C)C(C)(C(C)C)C2CC2)C1 | c1n[nH]cc1CCC1CC1 | 259.3 | 63.2182 | 1.87 | 4 | 2 |
CCC[C@](C)(O)CN[C@H]1CC(=O)N2CCCC[C@@H]12 | 305,975,610 | KHLWVMRVXGJRBN-OBJOEFQTSA-N | 254.374 | 1.281 | 0 | 10 | CDAE | null | CCC[C@](C)(O)CN[C@H]1CC(=O)N2CCCC[C@@H]12 | true | CCCC(C)(C)CCC1CC(C)C2CCCCC12 | O=C1CCC2CCCCN12 | 254.374 | 71.2915 | 1.2805 | 3 | 2 |
C[C@@H]1O[C@H](C)C[C@@H]1N1[C@@H]2CC[C@@H](C2)[C@H]1CC(=O)O | 2,081,096,606 | UREJVIUZPSJNSV-ZEPSMKPISA-N | 253.342 | 1.88 | 0 | 10 | CDAE | null | C[C@@H]1C[C@H](N2[C@@H]3CC[C@@H](C3)[C@H]2CC(=O)O)[C@H](C)O1 | false | CC(C)CC1C2CCC(C2)C1C1CC(C)CC1C | C1CC(N2CC3CCC2C3)CO1 | 253.342 | 67.4228 | 1.8799 | 3 | 1 |
C1CNCC[C@H](c2noc(C34COCC(C3)C4)n2)C1 | 2,273,068,849 | CBVINMBQJACDTC-IQLKVPPVSA-N | 263.341 | 1.605 | 0 | 10 | CDAE | null | C1CNCC[C@H](c2noc(C34COCC(C3)C4)n2)C1 | true | C1CCCC(C2CCC(C34CCCC(C3)C4)C2)CC1 | C1CNCCC(c2noc(C34COCC(C3)C4)n2)C1 | 263.341 | 68.9807 | 1.6047 | 5 | 1 |
CCN(Cc1ccnn1C)C(=O)[C@]1(CCF)CCNC1 | 2,202,176,921 | ONCRSVPKBNRLFU-CQSZACIVSA-N | 282.363 | 1.108 | 0 | 10 | CDAE | null | CCN(Cc1ccnn1C)C(=O)[C@]1(CCF)CCNC1 | true | CCCC1(C(C)C(CC)CC2CCCC2C)CCCC1 | O=C(NCc1ccn[nH]1)C1CCNC1 | 282.363 | 74.8107 | 1.1079 | 4 | 1 |
CCCN1CCC[C@H](NC(=O)CCc2cnn(C)n2)CC1 | 1,380,929,544 | FSYYIRVIGMAZDB-ZDUSSCGKSA-N | 293.415 | 1.128 | 0 | 10 | CDAE | null | CCCN1CCC[C@H](NC(=O)CCc2cnn(C)n2)CC1 | true | CCCC1CCCC(CC(C)CCC2CCC(C)C2)CC1 | O=C(CCc1cn[nH]n1)NC1CCCNCC1 | 293.415 | 81.8367 | 1.1284 | 5 | 1 |
CC(C)C[C@H](N)c1nn2c(=O)c(C(C)(C)C)nnc2s1 | 1,857,934,213 | VASZSFCXTIPPBB-QMMMGPOBSA-N | 295.412 | 1.889 | 0 | 10 | CDAE | null | CC(C)C[C@H](N)c1nn2c(=O)c(C(C)(C)C)nnc2s1 | true | CC(C)CC(C)C1CC2CCC(C(C)(C)C)C(C)C2C1 | O=c1cnnc2scnn12 | 295.412 | 80.0124 | 1.8894 | 7 | 1 |
CC(C)(C)OCC1CCN(C[C@@H](O)[C@@H]2CCOC2)CC1 | 1,973,953,988 | ZQILDJQXXZSBJK-HUUCEWRRSA-N | 285.428 | 1.911 | 0 | 10 | CDAE | null | CC(C)(C)OCC1CCN(C[C@@H](O)[C@@H]2CCOC2)CC1 | true | CC(CC1CCC(CCC(C)(C)C)CC1)C1CCCC1 | C1CCN(CCC2CCOC2)CC1 | 285.428 | 79.8018 | 1.9109 | 4 | 1 |
CC[C@@H](C)CN1CC[C@](O)(CNC(=O)C2CC=CC2)C1 | 1,699,891,391 | ARMYXSFOOYRJMV-CJNGLKHVSA-N | 280.412 | 1.552 | 0 | 10 | CDAE | null | CC[C@@H](C)CN1CC[C@](O)(CNC(=O)C2CC=CC2)C1 | true | CCC(C)CC1CCC(C)(CCC(C)C2CCCC2)C1 | O=C(NCC1CCNC1)C1CC=CC1 | 280.412 | 80.3355 | 1.5517 | 3 | 2 |
Nc1cnc(N2CCC[C@@]23CCSC3)c(C(=O)O)c1 | 2,102,290,253 | ATQXSPOIOFUQIT-ZDUSSCGKSA-N | 279.365 | 1.838 | 0 | 10 | CDAE | null | Nc1cnc(N2CCC[C@@]23CCSC3)c(C(=O)O)c1 | true | CC1CCC(C2CCCC23CCCC3)C(C(C)C)C1 | c1ccc(N2CCCC23CCSC3)nc1 | 279.365 | 76.8617 | 1.8379 | 5 | 2 |
CCN[C@H](C)c1ccc(N2CC[C@@H](OC)C2)nn1 | 2,034,534,155 | VVFKPHPQJJEUBA-GHMZBOCLSA-N | 250.346 | 1.372 | 0 | 10 | CDAE | null | CCN[C@H](C)c1ccc(N2CC[C@@H](OC)C2)nn1 | true | CCCC(C)C1CCC(C2CCC(CC)C2)CC1 | c1cnnc(N2CCCC2)c1 | 250.346 | 71.7507 | 1.3722 | 5 | 1 |
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