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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
NC[C@H]1C[C@H](CN2CCCN(C3CCC3)CC2)C1 | 2,221,957,142 | JADOXYXZVDESGX-HDJSIYSDSA-N | 251.418 | 1.532 | 0 | 10 | CDAE | null | NC[C@H]1C[C@H](CN2CCCN(C3CCC3)CC2)C1 | true | CCC1CC(CC2CCCC(C3CCC3)CC2)C1 | C1CC(CN2CCCN(C3CCC3)CC2)C1 | 251.418 | 75.5374 | 1.5315 | 3 | 1 |
CCC[C@H](C(=O)OCC)[C@]1(O)[C@@H]2CCN[C@H]2C1(C)C | 2,119,331,888 | YDXGCLCBACXPMA-RTWAVKEYSA-N | 269.385 | 1.715 | 0 | 10 | CDAE | null | CCC[C@H](C(=O)OCC)[C@]1(O)[C@@H]2CCN[C@H]2C1(C)C | true | CCCC(C)C(CCC)C1(C)C2CCCC2C1(C)C | C1CC2CCC2N1 | 269.385 | 73.6595 | 1.7148 | 4 | 2 |
CCN(C(=O)c1ccc(N)cc1Cl)C1CN(C)C1 | 2,030,288,152 | YWSKAKQZABTKBQ-UHFFFAOYSA-N | 267.76 | 1.698 | 0 | 10 | CDAE | null | CCN(C(=O)c1ccc(N)cc1Cl)C1CN(C)C1 | true | CCC(C1CC(C)C1)C(C)C1CCC(C)CC1C | O=C(NC1CNC1)c1ccccc1 | 267.76 | 73.8599 | 1.6983 | 3 | 1 |
C[C@]1(O)C[C@@H]2[C@@H]1CCN2c1cccc(F)c1CO | 2,218,471,096 | ZBKIHIFGKOFSBT-GDLCADMTSA-N | 251.301 | 1.668 | 0 | 10 | CDAE | null | C[C@]1(O)C[C@@H]2[C@@H]1CCN2c1cccc(F)c1CO | true | CCC1C(C)CCCC1C1CCC2C1CC2(C)C | c1ccc(N2CCC3CCC32)cc1 | 251.301 | 66.8046 | 1.6676 | 3 | 2 |
COCCCn1nccc1[C@H](NN)[C@@H]1CCS[C@@H](C)C1 | 2,159,709,452 | FSFJKAKKCNLXTN-OUCADQQQSA-N | 298.456 | 1.956 | 0 | 10 | CDAE | null | COCCCn1nccc1[C@H](NN)[C@@H]1CCS[C@@H](C)C1 | true | CCCCCC1CCCC1C(CC)C1CCCC(C)C1 | c1cc(CC2CCSCC2)[nH]n1 | 298.456 | 83.4281 | 1.9557 | 6 | 2 |
CCCN=c1cc(C)nc(N2C[C@@H](C)[C@](C)(CO)C2)[nH]1 | 2,149,408,602 | NCVNXQNTUPRCGN-ABAIWWIYSA-N | 278.4 | 1.484 | 0 | 10 | CDAE | null | CCCN=c1cc(C)nc(N2C[C@@H](C)[C@](C)(CO)C2)[nH]1 | true | CCCCC1CC(C)CC(C2CC(C)C(C)(CC)C2)C1 | N=c1ccnc(N2CCCC2)[nH]1 | 278.4 | 80.6155 | 1.48352 | 4 | 2 |
CN[C@@H]1CC[C@H](C)C[C@H]1CN1CC[C@@](C)(O)[C@@](C)(O)C1 | 2,357,396,290 | QMRGVMOLPNMBFK-RBZJEDDUSA-N | 284.444 | 1.218 | 0 | 10 | CDAE | null | CN[C@@H]1CC[C@H](C)C[C@H]1CN1CC[C@@](C)(O)[C@@](C)(O)C1 | true | CCC1CCC(C)CC1CC1CCC(C)(C)C(C)(C)C1 | C1CCC(CN2CCCCC2)CC1 | 284.444 | 81.6573 | 1.2183 | 4 | 3 |
CC[C@@](C)(OC)[C@@H](OCCCN)c1ncn(C)n1 | 2,262,671,280 | IALJQQCZTASUOW-CMPLNLGQSA-N | 256.35 | 1.037 | 0 | 10 | CDAE | null | CC[C@@](C)(OC)[C@@H](OCCCN)c1ncn(C)n1 | true | CCCCCC(C1CCC(C)C1)C(C)(CC)CC | c1nc[nH]n1 | 256.35 | 69.0724 | 1.0367 | 6 | 1 |
COc1c(O)ncnc1N(C)[C@H](CO)C(C)(C)C | 689,225,969 | INNXKOJOXTUONU-MRVPVSSYSA-N | 255.318 | 1.034 | 0 | 10 | CDAE | null | COc1c(O)ncnc1N(C)[C@H](CO)C(C)(C)C | true | CCC1C(C)CCCC1C(C)C(CC)C(C)(C)C | c1cncnc1 | 255.318 | 68.9806 | 1.034 | 6 | 2 |
Cc1cc(N2C[C@H](C)[C@H](N(C)C)C2)c(C(=N)N)c(C)n1 | 124,242,572 | TWYBDWQLZIAZQW-TVQRCGJNSA-N | 275.4 | 1.369 | 0 | 10 | CDAE | null | Cc1cc(N2C[C@@H](N(C)C)[C@@H](C)C2)c(C(=N)N)c(C)n1 | false | CC1CC(C)C(C(C)C)C(C2CC(C)C(C(C)C)C2)C1 | c1cc(N2CCCC2)ccn1 | 275.4 | 83.5791 | 1.36881 | 4 | 2 |
COCc1c([C@H](C[C@H]2C[C@H]2C(F)(F)F)NN)cnn1C | 2,185,274,646 | VSEJUMVWRCTDHW-QNSHHTMESA-N | 292.305 | 1.659 | 0 | 10 | CDAE | null | COCc1c([C@H](C[C@H]2C[C@H]2C(F)(F)F)NN)cnn1C | true | CCCC1C(C)CCC1C(CC)CC1CC1C(C)(C)C | c1n[nH]cc1CCC1CC1 | 292.305 | 66.2541 | 1.6594 | 5 | 2 |
COC[C@H]1CN(c2nc(C3CC3)nc(=N)[nH]2)CC1(C)C | 2,175,259,777 | BYRARSRPSHENQV-SNVBAGLBSA-N | 277.372 | 1.27 | 0 | 10 | CDAE | null | COC[C@H]1CN(c2nc(C3CC3)nc(=N)[nH]2)CC1(C)C | true | CCCC1CC(C2CC(C)CC(C3CC3)C2)CC1(C)C | N=c1nc(C2CC2)nc(N2CCCC2)[nH]1 | 277.372 | 75.5724 | 1.27037 | 5 | 2 |
NC[C@H]1CC(F)(F)CN1C(=O)c1cc(Cl)ncc1N | 2,278,916,712 | POWRIBKYBFVKRE-ZCFIWIBFSA-N | 290.701 | 1.126 | 0 | 10 | CDAE | null | NC[C@H]1CC(F)(F)CN1C(=O)c1cc(Cl)ncc1N | true | CCC1CC(C)(C)CC1C(C)C1CC(C)CCC1C | O=C(c1ccncc1)N1CCCC1 | 290.701 | 67.1023 | 1.1257 | 4 | 2 |
CC[C@H](OC)C(=O)N[C@H](CNC(=O)CC1CC1)C(C)(C)C | 1,413,431,540 | CLIIVLTWHUAMAV-QWHCGFSZSA-N | 298.427 | 1.859 | 0 | 10 | CDAE | null | CC[C@H](OC)C(=O)N[C@H](CNC(=O)CC1CC1)C(C)(C)C | true | CCC(CC)C(C)CC(CCC(C)CC1CC1)C(C)(C)C | C1CC1 | 298.427 | 82.8244 | 1.8586 | 3 | 2 |
O[C@H](COc1ccccc1)CN1CC[C@H](O)[C@H]1C1CC1 | 2,187,184,712 | NEPZUIHMFMUVPS-CWRNSKLLSA-N | 277.364 | 1.272 | 0 | 10 | CDAE | null | O[C@H](COc1ccccc1)CN1CC[C@H](O)[C@H]1C1CC1 | true | CC(CCC1CCCCC1)CC1CCC(C)C1C1CC1 | c1ccc(OCCCN2CCCC2C2CC2)cc1 | 277.364 | 76.6526 | 1.2715 | 4 | 2 |
CC[C@@H]1CCOC[C@@H]1N(C)C[C@]1(N)C[C@@H](O)C1(C)C | 1,879,109,724 | QQKPINQYOZCGDK-QVHKTLOISA-N | 270.417 | 1.222 | 0 | 10 | CDAE | null | CC[C@@H]1CCOC[C@@H]1N(C)C[C@]1(N)C[C@@H](O)C1(C)C | true | CCC1CCCCC1C(C)CC1(C)CC(C)C1(C)C | C1CC(CNC2CCCOC2)C1 | 270.417 | 76.9582 | 1.2216 | 4 | 2 |
CC(C)(C)C[C@H](CN)OC(=O)NC1CCOCC1 | 2,077,270,411 | HWOPXBFQAQPNQV-LLVKDONJSA-N | 258.362 | 1.655 | 0 | 10 | CDAE | null | CC(C)(C)C[C@H](CN)OC(=O)NC1CCOCC1 | true | CCC(CC(C)CC1CCCCC1)CC(C)(C)C | C1CCOCC1 | 258.362 | 70.3721 | 1.6551 | 4 | 2 |
COCc1nc(Cl)cc(OC[C@H]2CCNC[C@@H]2C)n1 | 2,128,203,221 | OLDGIWKSULIMJV-VHSXEESVSA-N | 285.775 | 1.901 | 0 | 10 | CDAE | null | COCc1nc(Cl)cc(OC[C@H]2CCNC[C@@H]2C)n1 | true | CCCC1CC(C)CC(CCC2CCCCC2C)C1 | c1cc(OCC2CCNCC2)ncn1 | 285.775 | 73.3907 | 1.9008 | 5 | 1 |
CC1CC2(C1)CC(NCC1CCN(C(N)=O)CC1)C2 | 2,335,667,281 | DDVYTCANJSLUGE-UHFFFAOYSA-N | 265.401 | 1.945 | 0 | 10 | CDAE | null | CC1CC2(C1)CC(NCC1CCN(C(N)=O)CC1)C2 | true | CC1CC2(C1)CC(CCC1CCC(C(C)C)CC1)C2 | C1CC2(C1)CC(NCC1CCNCC1)C2 | 265.401 | 75.7361 | 1.9454 | 2 | 2 |
CS(=O)(=O)c1ccsc1CNC[C@@H]1CCOCO1 | 1,912,412,109 | VIQKDMCPBUAVKT-VIFPVBQESA-N | 291.394 | 1.004 | 0 | 10 | CDAE | null | CS(=O)(=O)c1ccsc1CNC[C@@H]1CCOCO1 | true | CC(C)(C)C1CCCC1CCCC1CCCCC1 | c1csc(CNCC2CCOCO2)c1 | 291.394 | 69.4445 | 1.0042 | 6 | 1 |
CCO[C@@H]1C[C@@H](NCC(C)(C)OCCO)[C@@]1(C)CC | 311,908,326 | GYZWCQOQXKIDFL-UMVBOHGHSA-N | 273.417 | 1.957 | 0 | 10 | CDAE | null | CCO[C@@H]1C[C@@H](NCC(C)(C)OCCO)[C@@]1(C)CC | true | CCCCC(C)(C)CCC1CC(CCC)C1(C)CC | C1CCC1 | 273.417 | 77.3365 | 1.9572 | 4 | 2 |
CCOC1(CNC(=O)C[C@@H]2CNCCOC2)CCCC1 | 2,200,725,728 | VPHJQVJPAWXTRZ-CYBMUJFWSA-N | 284.4 | 1.078 | 0 | 10 | CDAE | null | CCOC1(CNC(=O)C[C@@H]2CNCCOC2)CCCC1 | true | CCCC1(CCC(C)CC2CCCCCC2)CCCC1 | O=C(CC1CNCCOC1)NCC1CCCC1 | 284.4 | 77.6304 | 1.078 | 4 | 2 |
CNC[C@@H]1CC[C@@H]1N(C)[C@H]1C[C@H]2CCCN(C1)C2 | 717,480,158 | WAHRIUIYOHYXEA-QPSCCSFWSA-N | 251.418 | 1.401 | 0 | 10 | CDAE | null | CNC[C@@H]1CC[C@@H]1N(C)[C@H]1C[C@H]2CCCN(C2)C1 | false | CCCC1CCC1C(C)C1CC2CCCC(C2)C1 | C1CC(NC2CC3CCCN(C3)C2)C1 | 251.418 | 75.7707 | 1.4005 | 3 | 1 |
Cc1c(F)ccc(N)c1C(=O)OC[C@H]1COCCN1C | 2,283,092,854 | UQPYHWDGZNYJLZ-SNVBAGLBSA-N | 282.315 | 1.204 | 0 | 10 | CDAE | null | Cc1c(F)ccc(N)c1C(=O)OC[C@H]1COCCN1C | true | CC1CCCCC1CCC(C)C1C(C)CCC(C)C1C | O=C(OCC1COCCN1)c1ccccc1 | 282.315 | 73.0689 | 1.20372 | 5 | 1 |
CCCO[C@H]1CCN(C(=O)c2cccc(C(N)=S)c2)C1 | 701,746,203 | IOSRQEPIBBGKFH-ZDUSSCGKSA-N | 292.404 | 1.962 | 0 | 10 | CDAE | null | CCCO[C@H]1CCN(C(=O)c2cccc(C(N)=S)c2)C1 | true | CCCCC1CCC(C(C)C2CCCC(C(C)C)C2)C1 | O=C(c1ccccc1)N1CCCC1 | 292.404 | 82.8809 | 1.9619 | 3 | 1 |
COC(=O)CCCCNCCOCC(F)(F)F | 707,537,520 | UEZSWVCTIAUKAF-UHFFFAOYSA-N | 257.252 | 1.498 | 0 | 10 | CDAE | null | COC(=O)CCCCNCCOCC(F)(F)F | true | CCC(C)CCCCCCCCCC(C)(C)C | 257.252 | 55.6107 | 1.4982 | 4 | 1 | |
CC1(OCCNC(=O)C[C@H]2CC[C@@H](N)C2)CCCC1 | 2,089,808,459 | VPIHSWHQAFVVDR-QWHCGFSZSA-N | 268.401 | 1.969 | 0 | 10 | CDAE | null | CC1(OCCNC(=O)C[C@H]2CC[C@@H](N)C2)CCCC1 | true | CC(CCCCC1(C)CCCC1)CC1CCC(C)C1 | O=C(CC1CCCC1)NCCOC1CCCC1 | 268.401 | 75.7681 | 1.9694 | 3 | 2 |
CC(C)(C)OC(=O)NCC1(C(=O)N2CC(O)C2)CC=CC1 | 1,964,906,730 | IJNFWPWXXZYHIP-UHFFFAOYSA-N | 296.367 | 1.051 | 0 | 10 | CDAE | null | CC(C)(C)OC(=O)NCC1(C(=O)N2CC(O)C2)CC=CC1 | true | CC1CC(C(C)C2(CCC(C)CC(C)(C)C)CCCC2)C1 | O=C(C1CC=CC1)N1CCC1 | 296.367 | 77.6305 | 1.0506 | 4 | 2 |
CO[C@@H](C)c1noc(CNCc2ccnn2C(C)C)n1 | 2,169,679,188 | VSMWQJLRFJIHAR-JTQLQIEISA-N | 279.344 | 1.844 | 0 | 10 | CDAE | null | CO[C@@H](C)c1noc(CNCc2ccnn2C(C)C)n1 | true | CCC(C)C1CCC(CCCC2CCCC2C(C)C)C1 | c1cc(CNCc2ncno2)[nH]n1 | 279.344 | 72.8777 | 1.8442 | 7 | 1 |
O=C(O)C[C@@H]1COCCN(C(=O)NCCCC(F)F)C1 | 2,200,619,757 | GITKWCQVLVPQFF-VIFPVBQESA-N | 294.298 | 1.164 | 0 | 10 | CDAE | null | O=C(O)C[C@@H]1COCCN(C(=O)NCCCC(F)F)C1 | true | CC(C)CCCCC(C)C1CCCCC(CC(C)C)C1 | C1CNCCOC1 | 294.298 | 66.7715 | 1.1644 | 3 | 2 |
C[C@@H]1CNC[C@@H](C)C1(O)c1cnn([C@H]2CC2(F)F)c1 | 2,103,880,830 | SMBBJQXRQVZCKS-KKZNHRDASA-N | 271.311 | 1.526 | 0 | 10 | CDAE | null | C[C@@H]1CNC[C@@H](C)C1(O)c1cnn([C@H]2CC2(F)F)c1 | true | CC1CCCC(C)C1(C)C1CCC(C2CC2(C)C)C1 | c1nn(C2CC2)cc1C1CCNCC1 | 271.311 | 65.9225 | 1.5262 | 4 | 2 |
CC1(CC(=O)CN2CC[C@@H]3NC(=O)CC[C@@H]3C2)CC1 | 2,142,878,750 | ZZTMFDDNFBNIKX-YPMHNXCESA-N | 264.369 | 1.346 | 0 | 10 | CDAE | null | CC1(CC(=O)CN2CC[C@@H]3NC(=O)CC[C@@H]3C2)CC1 | true | CC1CCC2CC(CC(C)CC3(C)CC3)CCC2C1 | O=C(CC1CC1)CN1CCC2NC(=O)CCC2C1 | 264.369 | 72.6767 | 1.3462 | 3 | 1 |
CC[C@@H](C(=O)O)[C@](C)(N)c1cn(C)nc1C(F)(F)F | 2,271,012,203 | KNLPMSYMDXHQJO-WKEGUHRASA-N | 279.262 | 1.724 | 0 | 10 | CDAE | null | CC[C@@H](C(=O)O)[C@](C)(N)c1cn(C)nc1C(F)(F)F | true | CCC(C(C)C)C(C)(C)C1CC(C)CC1C(C)(C)C | c1cn[nH]c1 | 279.262 | 61.1662 | 1.7236 | 4 | 2 |
CN(C)CC[C@H](N)C(=O)N(C)[C@H]1C[C@@H]2CCCC[C@@H]2C1 | 2,151,561,522 | LPNUSORKYVHQTN-XGUBFFRZSA-N | 281.444 | 1.693 | 0 | 10 | CDAE | null | CN(C)CC[C@H](N)C(=O)N(C)[C@@H]1C[C@H]2CCCC[C@H]2C1 | false | CC(C)CCC(C)C(C)C(C)C1CC2CCCCC2C1 | C1CCC2CCCC2C1 | 281.444 | 82.3864 | 1.6926 | 3 | 1 |
C[C@H]1SCC[C@@H]1NC(=O)c1cnccc1N(C)C | 649,173,675 | WVUHEGDLCRTUMC-KOLCDFICSA-N | 265.382 | 1.771 | 0 | 10 | CDAE | null | C[C@H]1SCC[C@@H]1NC(=O)c1cnccc1N(C)C | true | CC(C)C1CCCCC1C(C)CC1CCCC1C | O=C(NC1CCSC1)c1cccnc1 | 265.382 | 76.3552 | 1.7714 | 4 | 1 |
O=C(O)C1(N[C@@H]2CCC[C@@H]3CC[C@@H]32)CCNCC1 | 2,321,795,168 | LFNUIHWCAJUHIJ-GRYCIOLGSA-N | 252.358 | 1.362 | 0 | 10 | CDAE | null | O=C(O)C1(N[C@@H]2CCC[C@@H]3CC[C@@H]32)CCNCC1 | true | CC(C)C1(CC2CCCC3CCC32)CCCCC1 | C1CC2CCC2C(NC2CCNCC2)C1 | 252.358 | 69.4592 | 1.3615 | 3 | 3 |
CN[C@@H]1CC[C@H](CCNC(=O)[C@]23C[C@H]2[C@H](C)C3)C1 | 2,308,847,777 | PEKIGVMTGLPIDY-XLFUENPSSA-N | 250.386 | 1.927 | 0 | 10 | CDAE | null | CN[C@@H]1CC[C@H](CCNC(=O)[C@@]23C[C@@H](C)[C@@H]2C3)C1 | false | CCC1CCC(CCCC(C)C23CC(C)C2C3)C1 | O=C(NCCC1CCCC1)C12CCC1C2 | 250.386 | 72.1364 | 1.9269 | 2 | 2 |
COc1cccc([C@@H](OCCN)c2cnn(C)c2Cl)n1 | 2,293,184,779 | XABNMWUXXBNXRQ-LBPRGKRZSA-N | 296.758 | 1.542 | 0 | 10 | CDAE | null | COc1cccc([C@@H](OCCN)c2cnn(C)c2Cl)n1 | true | CCCCC(C1CCCC(CC)C1)C1CCC(C)C1C | c1ccc(Cc2cn[nH]c2)nc1 | 296.758 | 75.8564 | 1.5418 | 6 | 1 |
COc1ccccc1[C@@H](O)Cn1ccc(O)cc1=O | 2,118,462,882 | NAINVBOVRXOWMK-LBPRGKRZSA-N | 261.277 | 1.296 | 0 | 10 | CDAE | null | COc1ccccc1[C@@H](O)Cn1ccc(O)cc1=O | true | CCC1CCCCC1C(C)CC1CCC(C)CC1C | O=c1ccccn1CCc1ccccc1 | 261.277 | 70.3206 | 1.2961 | 5 | 2 |
CCc1cc(CN(C)[C@@H]2CCN[C@@]2(C)CC)n(C)n1 | 2,336,796,116 | RFEYGNACVXFJDV-CABCVRRESA-N | 264.417 | 1.945 | 0 | 10 | CDAE | null | CCc1cc(CN(C)[C@@H]2CCN[C@@]2(C)CC)n(C)n1 | true | CCC1CC(C)C(CC(C)C2CCCC2(C)CC)C1 | c1cc(CNC2CCNC2)[nH]n1 | 264.417 | 79.1567 | 1.9449 | 4 | 1 |
C[C@]1(CCNC[C@]23CCOC[C@H]2C3)COCCO1 | 2,074,028,578 | IDCGCBLHTKSZSW-HZSPNIEDSA-N | 255.358 | 1.198 | 0 | 10 | CDAE | null | C[C@]1(CCNC[C@]23CCOC[C@H]2C3)COCCO1 | true | CC1(CCCCC23CCCCC2C3)CCCCC1 | C(CC1COCCO1)NCC12CCOCC1C2 | 255.358 | 68.6387 | 1.1982 | 4 | 1 |
NC[C@@]1(N2CCn3ccnc3C2)CCCCCC1(F)F | 2,152,768,906 | AJCYJBUVDUJXME-ZDUSSCGKSA-N | 284.354 | 1.996 | 0 | 10 | CDAE | null | NC[C@@]1(N2CCn3ccnc3C2)CCCCCC1(F)F | true | CCC1(C2CCC3CCCC3C2)CCCCCC1(C)C | c1cn2c(n1)CN(C1CCCCCC1)CC2 | 284.354 | 72.4544 | 1.9956 | 4 | 1 |
CNCC[C@@H](C)NC(=O)c1snnc1C(C)C | 2,002,730,447 | AHQDBMJLXVLABZ-MRVPVSSYSA-N | 256.375 | 1.389 | 0 | 10 | CDAE | null | CNCC[C@@H](C)NC(=O)c1snnc1C(C)C | true | CCCCC(C)CC(C)C1CCCC1C(C)C | c1csnn1 | 256.375 | 69.4699 | 1.3893 | 5 | 2 |
C[C@@H]1C[C@H](C(=O)O)N(C(=O)N2C[C@@H](C)C(F)(F)C2)C1 | 2,103,027,672 | ZZYLALCLIZBUGT-IWSPIJDZSA-N | 276.283 | 1.488 | 0 | 10 | CDAE | null | C[C@@H]1C[C@H](C(=O)O)N(C(=O)N2C[C@@H](C)C(F)(F)C2)C1 | true | CC1CC(C(C)C)C(C(C)C2CC(C)C(C)(C)C2)C1 | O=C(N1CCCC1)N1CCCC1 | 276.283 | 62.9908 | 1.4884 | 2 | 1 |
C[C@H](NC[C@H]1CCCC[C@H]1CO)c1nncs1 | 2,026,707,840 | BJDNEFZMVGYXQM-AXFHLTTASA-N | 255.387 | 1.987 | 0 | 10 | CDAE | null | C[C@H](NC[C@H]1CCCC[C@H]1CO)c1nncs1 | true | CCC1CCCCC1CCC(C)C1CCCC1 | c1nnc(CNCC2CCCCC2)s1 | 255.387 | 68.8605 | 1.9874 | 5 | 2 |
CCc1cc(NCCCCN(C)C)nc(NC)n1 | 692,647,029 | OMXCVMPKLKEQFE-UHFFFAOYSA-N | 251.378 | 1.834 | 0 | 10 | CDAE | null | CCc1cc(NCCCCN(C)C)nc(NC)n1 | true | CCC1CC(CC)CC(CCCCCC(C)C)C1 | c1cncnc1 | 251.378 | 77.2344 | 1.8344 | 5 | 2 |
Cc1ncncc1C(=O)N[C@](C)(CNCCF)C1CC1 | 1,495,225,878 | KFJQUNARXRUPMW-CQSZACIVSA-N | 280.347 | 1.243 | 0 | 10 | CDAE | null | Cc1ncncc1C(=O)N[C@](C)(CNCCF)C1CC1 | true | CCCCCC(C)(CC(C)C1CCCCC1C)C1CC1 | O=C(NCC1CC1)c1cncnc1 | 280.347 | 74.2089 | 1.24262 | 4 | 2 |
CCN1C[C@@H](NCc2ccccc2)C[C@H](C(=O)O)C1 | 108,051,159 | VUJLAGLDYWCUHJ-KBPBESRZSA-N | 262.353 | 1.571 | 0 | 10 | CDAE | null | CCN1C[C@@H](NCc2ccccc2)C[C@H](C(=O)O)C1 | true | CCC1CC(CCC2CCCCC2)CC(C(C)C)C1 | c1ccc(CNC2CCCNC2)cc1 | 262.353 | 74.9265 | 1.5712 | 3 | 2 |
CCOC(=O)[C@](C)(N)C[C@@H](C)O[C@@]1(C)CCOC1 | 2,029,611,429 | CIZNMXFEUJBTBO-KGYLQXTDSA-N | 259.346 | 1.241 | 0 | 10 | CDAE | null | CCOC(=O)[C@](C)(N)C[C@@H](C)O[C@@]1(C)CCOC1 | true | CCCC(C)C(C)(C)CC(C)CC1(C)CCCC1 | C1CCOC1 | 259.346 | 68.2304 | 1.2411 | 5 | 1 |
CC(C)[C@H](C)[C@@](C)(OCCN)[C@H]1CCCS1(=O)=O | 2,317,902,717 | YJOACZOILIJDQX-YNEHKIRRSA-N | 277.43 | 1.59 | 0 | 10 | CDAE | null | CC(C)[C@H](C)[C@@](C)(OCCN)[C@H]1CCCS1(=O)=O | true | CCCCC(C)(C(C)C(C)C)C1CCCC1(C)C | O=S1(=O)CCCC1 | 277.43 | 74.2222 | 1.5897 | 4 | 1 |
CN(C[C@H]1C[C@@H](N)C1)[C@H]1CCN(Cc2ccccc2)C1 | 693,562,286 | NHDUDUVAIHKHSY-BBWFWOEESA-N | 273.424 | 1.93 | 0 | 10 | CDAE | null | CN(C[C@H]1C[C@@H](N)C1)[C@H]1CCN(Cc2ccccc2)C1 | true | CC1CC(CC(C)C2CCC(CC3CCCCC3)C2)C1 | c1ccc(CN2CCC(NCC3CCC3)C2)cc1 | 273.424 | 83.4534 | 1.93 | 3 | 1 |
CCOCCNCCN(C)C(=O)c1cc2c([nH]1)CCCC2 | 1,493,757,963 | VAMAWJFZKIZAPZ-UHFFFAOYSA-N | 293.411 | 1.592 | 0 | 10 | CDAE | null | CCOCCNCCN(C)C(=O)c1cc2c([nH]1)CCCC2 | true | CCCCCCCCC(C)C(C)C1CC2CCCCC2C1 | c1cc2c([nH]1)CCCC2 | 293.411 | 83.7579 | 1.5916 | 3 | 2 |
CCN[C@H](CC[C@H]1COCCO1)[C@@]1(O)CCCSC1 | 1,916,738,511 | HHZLYNAHHYXBIV-BFHYXJOUSA-N | 289.441 | 1.418 | 0 | 10 | CDAE | null | CCN[C@H](CC[C@H]1COCCO1)[C@@]1(O)CCCSC1 | true | CCCC(CCC1CCCCC1)C1(C)CCCCC1 | C1CSCC(CCCC2COCCO2)C1 | 289.441 | 78.7665 | 1.4182 | 5 | 2 |
CCN[C@@H](COC(C)C)[C@]1(O)CCc2ncccc2C1 | 2,148,046,847 | SXJCLVBHLPURKN-HOTGVXAUSA-N | 278.396 | 1.705 | 0 | 10 | CDAE | null | CCN[C@@H](COC(C)C)[C@]1(O)CCc2ncccc2C1 | true | CCCC(CCC(C)C)C1(C)CCC2CCCCC2C1 | c1cnc2c(c1)CCCC2 | 278.396 | 79.7645 | 1.7045 | 4 | 2 |
COCCN(Cc1ccccc1)Cc1cc(N)nn1C | 725,176,865 | OHUJWJVAQQRRJK-UHFFFAOYSA-N | 274.368 | 1.651 | 0 | 10 | CDAE | null | COCCN(Cc1ccccc1)Cc1cc(N)nn1C | true | CCCCC(CC1CCCCC1)CC1CC(C)CC1C | c1ccc(CNCc2ccn[nH]2)cc1 | 274.368 | 80.0524 | 1.6509 | 5 | 1 |
CC[C@](C)(OC)[C@H](CN)N1CC[C@@H]([C@H]2CCCO2)C1 | 2,096,697,087 | VRNUZSARVIYWKJ-KBXIAJHMSA-N | 270.417 | 1.63 | 0 | 10 | CDAE | null | CC[C@](C)(OC)[C@H](CN)N1CC[C@@H]([C@H]2CCCO2)C1 | true | CCC(C1CCC(C2CCCC2)C1)C(C)(CC)CC | C1COC(C2CCNC2)C1 | 270.417 | 77.2014 | 1.6297 | 4 | 1 |
CN(CC1CCC(CN)CC1)[C@@H]1CC(=O)N2CCC[C@@H]12 | 2,188,489,871 | YUCYXHNYYHNQSL-PFSRBDOWSA-N | 279.428 | 1.447 | 0 | 10 | CDAE | null | CN(CC1CCC(CN)CC1)[C@@H]1CC(=O)N2CCC[C@@H]12 | true | CCC1CCC(CC(C)C2CC(C)C3CCCC32)CC1 | O=C1CC(NCC2CCCCC2)C2CCCN12 | 279.428 | 80.2724 | 1.4466 | 3 | 1 |
CCNCC1CC(S(=O)(=O)NCCC(C)(C)OC)C1 | 723,406,686 | FBLWHYNZFHNEOH-UHFFFAOYSA-N | 292.445 | 1.109 | 0 | 10 | CDAE | null | CCNCC1CC(S(=O)(=O)NCCC(C)(C)OC)C1 | true | CCCCC1CC(C(C)(C)CCCC(C)(C)CC)C1 | C1CCC1 | 292.445 | 77.6832 | 1.109 | 4 | 2 |
COC[C@@H]1CC[C@]1(O)[C@H](N)c1ncccc1C1CC1 | 2,228,809,400 | PNVOSPSGNJQYTP-NILFDRSVSA-N | 262.353 | 1.746 | 0 | 10 | CDAE | null | COC[C@@H]1CC[C@]1(O)[C@H](N)c1ncccc1C1CC1 | true | CCCC1CCC1(C)C(C)C1CCCCC1C1CC1 | c1cnc(CC2CCC2)c(C2CC2)c1 | 262.353 | 72.6902 | 1.7463 | 4 | 2 |
CCC[C@@](CC)(CNC)CN1CCN(C)[C@@H](CO)C1 | 2,272,082,155 | YXVIMILMZRXPHK-CABCVRRESA-N | 271.449 | 1.011 | 0 | 10 | CDAE | null | CCC[C@@](CC)(CNC)CN1CCN(C)[C@@H](CO)C1 | true | CCCC(CC)(CCC)CC1CCC(C)C(CC)C1 | C1CNCCN1 | 271.449 | 81.5025 | 1.0106 | 4 | 2 |
N[C@@H](Cn1cc(C(F)(F)F)cnc1=O)c1ccns1 | 2,106,972,510 | GFDLGMVCFHHYCW-ZETCQYMHSA-N | 290.27 | 1.419 | 0 | 10 | CDAE | null | N[C@@H](Cn1cc(C(F)(F)F)cnc1=O)c1ccns1 | true | CC(CC1CC(C(C)(C)C)CCC1C)C1CCCC1 | O=c1ncccn1CCc1ccns1 | 290.27 | 62.5414 | 1.4186 | 6 | 1 |
O=C1O[C@H](CN2[C@H]3CC[C@H]2[C@H](F)[C@H](O)C3)CC12CC2 | 2,344,937,202 | NEZVPLILAHJPTN-NGDQXYMTSA-N | 269.316 | 1.018 | 0 | 10 | CDAE | null | O=C1O[C@H](CN2[C@H]3CC[C@H]2[C@H](F)[C@H](O)C3)CC12CC2 | true | CC1CC2CCC(C1C)C2CC1CC(C)C2(CC2)C1 | O=C1OC(CN2C3CCCC2CC3)CC12CC2 | 269.316 | 65.1998 | 1.0178 | 4 | 1 |
CSCC[C@@H](N)CN(C)C[C@@]1(C)CCCOC1 | 2,015,935,872 | ILNFIFSUFPZIHH-CHWSQXEVSA-N | 260.447 | 1.815 | 0 | 10 | CDAE | null | CSCC[C@@H](N)CN(C)C[C@@]1(C)CCCOC1 | true | CCCCC(C)CC(C)CC1(C)CCCCC1 | C1CCOCC1 | 260.447 | 76.6314 | 1.8153 | 4 | 1 |
CC[C@H](N)Cc1cccc(C)c1OC[C@H]1CCNC1=O | 2,185,176,282 | JNKJVLZZFIMGEA-KGLIPLIRSA-N | 276.38 | 1.79 | 0 | 10 | CDAE | null | CC[C@H](N)Cc1cccc(C)c1OC[C@H]1CCNC1=O | true | CCC(C)CC1CCCC(C)C1CCC1CCCC1C | O=C1NCCC1COc1ccccc1 | 276.38 | 79.7611 | 1.78972 | 3 | 2 |
CC[C@@H](CNC(=O)[C@H](C)CC)NCc1nn(CC)nc1C | 1,378,221,654 | PRPLEZTWKUDHIT-YPMHNXCESA-N | 295.431 | 1.637 | 0 | 10 | CDAE | null | CC[C@@H](CNC(=O)[C@H](C)CC)NCc1nn(CC)nc1C | true | CCC(CCC(C)C(C)CC)CCC1CC(CC)CC1C | c1cn[nH]n1 | 295.431 | 83.8164 | 1.63692 | 5 | 2 |
CC(C)(C)CS(=O)(=O)NC(=O)[C@@H]1Cc2ccccc21 | 744,131,118 | SXISBGABIVZQGX-GFCCVEGCSA-N | 281.377 | 1.818 | 0 | 10 | CDAE | null | CC(C)(C)CS(=O)(=O)NC(=O)[C@@H]1Cc2ccccc21 | true | CC(CC(C)(C)CC(C)(C)C)C1CC2CCCCC21 | c1ccc2c(c1)CC2 | 281.377 | 74.2715 | 1.8184 | 3 | 1 |
Cc1[nH]ncc1C(=O)N1CCC[C@@H]1[C@@H]1CCCC[C@@H]1O | 93,470,156 | VAMFYSGSRRCVGU-YUTCNCBUSA-N | 277.368 | 1.874 | 0 | 10 | CDAE | null | Cc1[nH]ncc1C(=O)N1CCC[C@@H]1[C@@H]1CCCC[C@@H]1O | true | CC1CCCC1C(C)C1CCCC1C1CCCCC1C | O=C(c1cn[nH]c1)N1CCCC1C1CCCCC1 | 277.368 | 75.348 | 1.87382 | 3 | 2 |
C[C@@H]1CN(C(=O)[C@@H](Cc2ccccc2)C(N)=S)[C@@H]1C | 706,847,713 | JWBVNBLTMRYRBT-WZRBSPASSA-N | 276.405 | 1.998 | 0 | 10 | CDAE | null | C[C@@H]1CN(C(=O)[C@@H](Cc2ccccc2)C(N)=S)[C@@H]1C | true | CC(C)C(CC1CCCCC1)C(C)C1CC(C)C1C | O=C(CCc1ccccc1)N1CCC1 | 276.405 | 80.7604 | 1.9982 | 2 | 1 |
CCCSC[C@@](C)(C(=O)O)N1C[C@H]2CC[C@H]1[C@@H](O)C2 | 2,350,005,466 | FFXHGTZUYPSFQF-MNXVOIDGSA-N | 287.425 | 1.818 | 0 | 10 | CDAE | null | CCCSC[C@@](C)(C(=O)O)N1C[C@H]2CC[C@H]1[C@@H](O)C2 | true | CCCCCC(C)(C(C)C)C1CC2CCC1C(C)C2 | C1CC2CCC1CN2 | 287.425 | 77.4986 | 1.8181 | 4 | 2 |
CC(C)N(CCCC(=O)O)C(=O)N(CCO)CC1CC1 | 688,412,774 | KLDNRWBITFSRNM-UHFFFAOYSA-N | 286.372 | 1.386 | 0 | 10 | CDAE | null | CC(C)N(CCCC(=O)O)C(=O)N(CCO)CC1CC1 | true | CCCC(CC1CC1)C(C)C(CCCC(C)C)C(C)C | C1CC1 | 286.372 | 75.4906 | 1.3859 | 3 | 2 |
CCC[C@H](NC(=O)OC(C)(C)C)[C@@H](O)CC(=O)OC | 1,951,512,648 | NUBNGPAKLLIDPE-UWVGGRQHSA-N | 275.345 | 1.604 | 0 | 10 | CDAE | null | CCC[C@H](NC(=O)OC(C)(C)C)[C@@H](O)CC(=O)OC | true | CCCC(CC(C)CC(C)(C)C)C(C)CC(C)CC | 275.345 | 70.7055 | 1.6038 | 5 | 2 | |
O=C(O)[C@@H]1CCC[C@@H]1C(=O)N1CCCO[C@@H]2CCC[C@H]21 | 2,170,158,568 | CMASVGIWRJSRLA-UMSGYPCISA-N | 281.352 | 1.657 | 0 | 10 | CDAE | null | O=C(O)[C@@H]1CCC[C@@H]1C(=O)N1CCCO[C@@H]2CCC[C@H]21 | true | CC(C)C1CCCC1C(C)C1CCCCC2CCCC21 | O=C(C1CCCC1)N1CCCOC2CCCC21 | 281.352 | 72.1758 | 1.6573 | 3 | 1 |
O=C(N[C@H]1CCNC2(CC2)C1)[C@H]1CCC(F)(F)C1 | 2,037,553,099 | OHHCLHVPRRWBLG-UWVGGRQHSA-N | 258.312 | 1.823 | 0 | 10 | CDAE | null | O=C(N[C@H]1CCNC2(CC2)C1)[C@H]1CCC(F)(F)C1 | true | CC(CC1CCCC2(CC2)C1)C1CCC(C)(C)C1 | O=C(NC1CCNC2(CC2)C1)C1CCCC1 | 258.312 | 63.4204 | 1.8226 | 2 | 2 |
Cn1ncc(Cn2cccc(F)c2=O)c1Br | 2,243,940,900 | XAQHPLHBSQDLDS-UHFFFAOYSA-N | 286.104 | 1.532 | 0 | 10 | CDAE | null | Cn1ncc(Cn2cccc(F)c2=O)c1Br | true | CC1CCCC(CC2CCC(C)C2C)C1C | O=c1ccccn1Cc1cn[nH]c1 | 286.104 | 60.67 | 1.5317 | 4 | 0 |
CC[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)[C@@H]1C[C@@H](OC)CN1 | 2,140,214,339 | PSXXRNCZAGEGIG-ITGHMWBKSA-N | 266.385 | 1.543 | 0 | 10 | CDAE | null | CC[C@H]1C[C@H]2CC[C@@H](C1)N2C(=O)[C@@H]1C[C@@H](OC)CN1 | false | CCC1CCC(C(C)C2C3CCC2CC(CC)C3)C1 | O=C(C1CCCN1)N1C2CCCC1CC2 | 266.385 | 73.8757 | 1.5429 | 3 | 1 |
N[C@@H]1CCO[C@@H](CCN2CCOc3ccccc3C2)C1 | 2,187,925,362 | OSDUABVZWSMHLV-CABCVRRESA-N | 276.38 | 1.777 | 0 | 10 | CDAE | null | N[C@@H]1CCO[C@@H](CCN2CCOc3ccccc3C2)C1 | true | CC1CCCC(CCC2CCCC3CCCCC3C2)C1 | c1ccc2c(c1)CN(CCC1CCCCO1)CCO2 | 276.38 | 78.7804 | 1.7774 | 4 | 1 |
CN[C@]1(C(=O)OC)CCC[C@H](N2C[C@H]3CCC[C@@H]3C2)C1 | 252,704,928 | OTCFEICGJFOPOI-HGTKMLMNSA-N | 280.412 | 1.792 | 0 | 10 | CDAE | null | CN[C@]1(C(=O)OC)CCC[C@H](N2C[C@H]3CCC[C@@H]3C2)C1 | true | CCC(C)C1(CC)CCCC(C2CC3CCCC3C2)C1 | C1CCC(N2CC3CCCC3C2)CC1 | 280.412 | 78.4667 | 1.7921 | 4 | 1 |
NC(=O)c1ccc(N)cc1N1CC[C@H](SC(F)F)C1 | 2,340,146,894 | ADTIMOCWVXXVNN-QMMMGPOBSA-N | 287.335 | 1.902 | 0 | 10 | CDAE | null | NC(=O)c1ccc(N)cc1N1CC[C@H](SC(F)F)C1 | true | CC(C)CC1CCC(C2CC(C)CCC2C(C)C)C1 | c1ccc(N2CCCC2)cc1 | 287.335 | 73.5853 | 1.9022 | 4 | 2 |
CO[C@@H](C)CC[S@](=O)Cc1nccc(N)c1C | 2,300,083,862 | NKOWCQNTGNJIFL-XYZCENFISA-N | 256.371 | 1.646 | 0 | 10 | CDAE | null | CO[C@@H](C)CC[S@](=O)Cc1nccc(N)c1C | true | CCC(C)CCC(C)CC1CCCC(C)C1C | c1ccncc1 | 256.371 | 71.1878 | 1.64592 | 4 | 1 |
O=C(O)[C@H]1CCCCC[C@H]1C(=O)NCC1CSC1 | 1,916,168,002 | LMLHVXHGDNTNOR-MNOVXSKESA-N | 271.382 | 1.747 | 0 | 10 | CDAE | null | O=C(O)[C@H]1CCCCC[C@H]1C(=O)NCC1CSC1 | true | CC(C)C1CCCCCC1C(C)CCC1CCC1 | O=C(NCC1CSC1)C1CCCCCC1 | 271.382 | 71.5255 | 1.7467 | 3 | 2 |
Cc1cnc2c(C(=O)[C@@H]3C[C@@H](N)C3(C)C)cnn2c1 | 2,232,411,156 | UDNFACNGFLWANC-WDEREUQCSA-N | 258.325 | 1.594 | 0 | 10 | CDAE | null | Cc1cnc2c(C(=O)[C@@H]3C[C@@H](N)C3(C)C)cnn2c1 | true | CC1CCC2C(CCC2C(C)C2CC(C)C2(C)C)C1 | O=C(c1cnn2cccnc12)C1CCC1 | 258.325 | 71.9179 | 1.59382 | 5 | 1 |
C=C(C)CCOC(=O)[C@@H]1CC12CCS(=O)(=O)CC2 | 193,628,298 | XVCBEFVRXPYXEW-NSHDSACASA-N | 272.366 | 1.711 | 0 | 10 | CDAE | null | C=C(C)CCOC(=O)[C@@H]1CC12CCS(=O)(=O)CC2 | true | CC(C)CCCC(C)C1CC12CCC(C)(C)CC2 | O=S1(=O)CCC2(CC2)CC1 | 272.366 | 68.8178 | 1.7107 | 4 | 0 |
C[C@@H]1COC(C)(C)CN1C(=O)[C@@H]1[C@H](C(=O)O)C1(C)C | 2,268,716,528 | OLOWKHNFKFHMAS-KXUCPTDWSA-N | 269.341 | 1.369 | 0 | 10 | CDAE | null | C[C@@H]1COC(C)(C)CN1C(=O)[C@@H]1[C@H](C(=O)O)C1(C)C | true | CC(C)C1C(C(C)C2CC(C)(C)CCC2C)C1(C)C | O=C(C1CC1)N1CCOCC1 | 269.341 | 69.6028 | 1.3691 | 3 | 1 |
CN(C)C1(c2cc([C@@H]3CC[C@H]4C[C@H]4C3)no2)CNC1 | 2,274,569,570 | ZYBAWXNLLBUMOB-TUAOUCFPSA-N | 261.369 | 1.938 | 0 | 10 | CDAE | null | CN(C)C1(c2cc([C@@H]3CC[C@H]4C[C@H]4C3)no2)CNC1 | true | CC(C)C1(C2CCC(C3CCC4CC4C3)C2)CCC1 | c1c(C2CCC3CC3C2)noc1C1CNC1 | 261.369 | 72.9267 | 1.9383 | 4 | 1 |
COC[C@@H]1C[C@@H]([C@@]2(C(=O)O)C[C@H]3[C@@H](C2)C3(F)F)[C@H](O)C1 | 2,354,658,325 | BUQKPJZVSZTEHL-DMMVZYGJSA-N | 290.306 | 1.766 | 0 | 10 | CDAE | null | COC[C@H]1C[C@@H](O)[C@H]([C@]2(C(=O)O)C[C@@H]3[C@H](C2)C3(F)F)C1 | false | CCCC1CC(C)C(C2(C(C)C)CC3C(C2)C3(C)C)C1 | C1CCC(C2CC3CC3C2)C1 | 290.306 | 65.3266 | 1.766 | 3 | 2 |
CN[C@H](c1ncnc2ncccc12)[C@H](O)[C@H]1C[C@H]1C | 2,127,373,452 | UAHBTNNIGVWKMF-MWKLQFHZSA-N | 258.325 | 1.302 | 0 | 10 | CDAE | null | CN[C@H](c1ncnc2ncccc12)[C@H](O)[C@H]1C[C@H]1C | true | CCC(C(C)C1CC1C)C1CCCC2CCCCC21 | c1cnc2ncnc(CCC3CC3)c2c1 | 258.325 | 72.4115 | 1.3022 | 5 | 2 |
CC1(C)C[C@@H](O)CN1Cc1nc(C=CC(=O)O)cs1 | 2,342,951,915 | BBUXDUDEASSPHG-SNVBAGLBSA-N | 282.365 | 1.586 | 0 | 10 | CDAE | null | CC1(C)C[C@@H](O)CN1Cc1nc(C=CC(=O)O)cs1 | true | CC(C)CCC1CCC(CC2CC(C)CC2(C)C)C1 | c1csc(CN2CCCC2)n1 | 282.365 | 73.8966 | 1.5861 | 5 | 2 |
CS(=O)(=O)[C@H]1C[C@H](C[S@@](=N)(=O)C2CCOCC2)C1 | 2,257,555,545 | KKCWRZSIROWVKO-RJFHMIALSA-N | 295.426 | 1.035 | 0 | 10 | CDAE | null | CS(=O)(=O)[C@H]1C[C@H](C[S@@](=N)(=O)C2CCOCC2)C1 | true | CC(C)(C)C1CC(CC(C)(C)C2CCCCC2)C1 | N=S(=O)(CC1CCC1)C1CCOCC1 | 295.426 | 70.9259 | 1.03537 | 5 | 1 |
C[C@]1(O)CCC[C@]1(C)OC[C@@H]1C[C@H]2NCCO[C@@H]2C1 | 2,135,038,057 | BRIQTULGPZZNKN-ZSAUSMIDSA-N | 269.385 | 1.464 | 0 | 10 | CDAE | null | C[C@]1(O)CCC[C@]1(C)OC[C@@H]1C[C@H]2NCCO[C@@H]2C1 | true | CC1(C)CCCC1(C)CCC1CC2CCCCC2C1 | C1CCC(OCC2CC3NCCOC3C2)C1 | 269.385 | 73.0865 | 1.4636 | 4 | 2 |
CC(C)C[C@H](CN)C(=O)O[C@@H](C)COC(F)F | 2,246,668,722 | DZTVTCGONQEZJV-DTWKUNHWSA-N | 253.289 | 1.778 | 0 | 10 | CDAE | null | CC(C)C[C@H](CN)C(=O)O[C@@H](C)COC(F)F | true | CCC(CC(C)C)C(C)CC(C)CCC(C)C | 253.289 | 59.5094 | 1.7783 | 4 | 1 | |
CC[C@@H]1N[C@H](C)C(=O)N1C[C@@H]1CC[C@@H]2COCC[C@@H]2C1 | 2,159,563,253 | RFINWKPEUOHPPW-KJWHEZOQSA-N | 280.412 | 1.996 | 0 | 10 | CDAE | null | CC[C@@H]1N[C@H](C)C(=O)N1C[C@@H]1CC[C@@H]2COCC[C@@H]2C1 | true | CCC1CC(C)C(C)C1CC1CCC2CCCCC2C1 | O=C1CNCN1CC1CCC2COCCC2C1 | 280.412 | 78.1467 | 1.9956 | 3 | 1 |
COC/C=C\C(=O)Nc1cccc([C@H]2CNC(=O)C2)c1 | 1,446,502,525 | AKOZUPZHWFJVDG-GCLPIYDQSA-N | 274.32 | 1.431 | 0 | 10 | CDAE | null | COC/C=C\C(=O)Nc1cccc([C@H]2CNC(=O)C2)c1 | true | CCCCCC(C)CC1CCCC(C2CCC(C)C2)C1 | O=C1CC(c2ccccc2)CN1 | 274.32 | 76.4554 | 1.4312 | 3 | 2 |
O=C1[C@@H]2CCCC[C@@H]2CN1C[C@@H]1C[C@@H]2COC[C@@H]2O1 | 2,088,780,900 | XVAHHJTXRMFTHE-RGDJUOJXSA-N | 265.353 | 1.439 | 0 | 10 | CDAE | null | O=C1[C@@H]2CCCC[C@@H]2CN1C[C@@H]1C[C@@H]2COC[C@@H]2O1 | true | CC1C(CC2CC3CCCC3C2)CC2CCCCC21 | O=C1C2CCCCC2CN1CC1CC2COCC2O1 | 265.353 | 69.615 | 1.4389 | 3 | 0 |
Cc1nnc(=NCCc2nc(C(=O)O)c(C)s2)[nH]c1C | 2,145,068,223 | PGHOAXXXBMLJFE-UHFFFAOYSA-N | 293.352 | 1.028 | 0 | 10 | CDAE | null | Cc1nnc(=NCCc2nc(C(=O)O)c(C)s2)[nH]c1C | true | CC(C)C1CC(CCCC2CCC(C)C(C)C2)CC1C | c1c[nH]c(=NCCc2nccs2)nn1 | 293.352 | 73.801 | 1.02806 | 6 | 2 |
CC[C@H](C)[C@@H](NC)C(=O)N[C@](C)(CC(F)(F)F)C(=O)O | 2,175,117,029 | ZJLKHKQNVBHTJK-VAOFZXAKSA-N | 298.305 | 1.532 | 0 | 10 | CDAE | null | CC[C@H](C)[C@@H](NC)C(=O)N[C@](C)(CC(F)(F)F)C(=O)O | true | CCC(C)C(CC)C(C)CC(C)(CC(C)(C)C)C(C)C | 298.305 | 67.1582 | 1.5324 | 3 | 3 | |
CCO[C@H](C)C(=O)N1C[C@@H]2CN(CC[C@H](C)F)C[C@@H]2C1 | 1,421,651,549 | JUOVDKDOHKULFD-RFQIPJPRSA-N | 286.391 | 1.55 | 0 | 10 | CDAE | null | CCO[C@H](C)C(=O)N1C[C@H]2CN(CC[C@H](C)F)C[C@H]2C1 | false | CCCC(C)C(C)C1CC2CC(CCC(C)C)CC2C1 | C1NCC2CNCC12 | 286.391 | 76.275 | 1.5497 | 3 | 0 |
Cc1nc2c(N[C@@H]3CCNCC34CC4)ncnc2s1 | 2,129,384,762 | LRJFWSFQMCKQMN-SECBINFHSA-N | 275.381 | 1.949 | 0 | 10 | CDAE | null | Cc1nc2c(N[C@@H]3CCNCC34CC4)ncnc2s1 | true | CC1CC2CCCC(CC3CCCCC34CC4)C2C1 | c1nc(NC2CCNCC23CC3)c2ncsc2n1 | 275.381 | 76.5114 | 1.94872 | 6 | 2 |
COc1nc(N(C)C[C@H]2OCC[C@@H]2C)c(CN)s1 | 2,034,988,976 | DDSJOFOLCBDBMJ-DTWKUNHWSA-N | 271.386 | 1.472 | 0 | 10 | CDAE | null | COc1nc(N(C)C[C@H]2OCC[C@@H]2C)c(CN)s1 | true | CCC1CC(CC)C(C(C)CC2CCCC2C)C1 | c1nc(NCC2CCCO2)cs1 | 271.386 | 73.3484 | 1.4716 | 6 | 1 |
CC(C)(C)OC(=O)N1CCC2(CC1)CO[C@@H](O)C2 | 59,979,466 | DIRFZLKSWFXVAK-SNVBAGLBSA-N | 257.33 | 1.742 | 0 | 10 | CDAE | null | CC(C)(C)OC(=O)N1CCC2(CC1)CO[C@@H](O)C2 | true | CC1CCC2(CCC(C(C)CC(C)(C)C)CC2)C1 | C1CC2(CCN1)CCOC2 | 257.33 | 66.0498 | 1.7424 | 4 | 1 |
CO[C@@](C)(C(=O)N[C@@H](C)CCC(=O)O)c1ccccc1 | 262,089,669 | CHYGVQAQXUVSJJ-XHDPSFHLSA-N | 279.336 | 1.918 | 0 | 10 | CDAE | null | CO[C@@](C)(C(=O)N[C@@H](C)CCC(=O)O)c1ccccc1 | true | CCC(C)(C(C)CC(C)CCC(C)C)C1CCCCC1 | c1ccccc1 | 279.336 | 75.2775 | 1.9177 | 3 | 2 |
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