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]1C[C@H](C(=O)O)N(C(=O)Nc2ccc(C)nc2C)C1 | 94,666,787 | GPMPXDOFSODHOA-ZYHUDNBSSA-N | 293.323 | 1.404 | 0 | 10 | CDAE | null | CO[C@@H]1C[C@H](C(=O)O)N(C(=O)Nc2ccc(C)nc2C)C1 | true | CCC1CC(C(C)C)C(C(C)CC2CCC(C)CC2C)C1 | O=C(Nc1cccnc1)N1CCCC1 | 293.323 | 76.2735 | 1.40424 | 4 | 2 |
O=C(O)[C@H]1C=CCN(c2nccc3nccnc23)C1 | 2,103,552,792 | KCEPLCXHWNXTMW-VIFPVBQESA-N | 256.265 | 1.102 | 0 | 10 | CDAE | null | O=C(O)[C@H]1C=CCN(c2nccc3nccnc23)C1 | true | CC(C)C1CCCC(C2CCCC3CCCCC32)C1 | C1=CCN(c2nccc3nccnc23)CC1 | 256.265 | 69.8118 | 1.1018 | 5 | 1 |
CO[C@@H]1COCC[C@@H]1CNC(=O)N1CC[C@@H](C)[C@@H](F)C1 | 653,038,612 | UGBOOENWHLHXPN-FVCCEPFGSA-N | 288.363 | 1.427 | 0 | 10 | CDAE | null | CO[C@@H]1COCC[C@@H]1CNC(=O)N1CC[C@@H](C)[C@@H](F)C1 | true | CCC1CCCCC1CCC(C)C1CCC(C)C(C)C1 | O=C(NCC1CCOCC1)N1CCCCC1 | 288.363 | 73.3717 | 1.4274 | 3 | 1 |
C[C@]1(C(=O)N2[C@H]3CC[C@@H]2C[C@@H](O)C3)CC[C@@]1(C)N | 2,313,386,818 | CESKWOLTTBCIFI-XBNNWQEZSA-N | 252.358 | 1.018 | 0 | 10 | CDAE | null | C[C@@]1(N)CC[C@]1(C)C(=O)N1[C@@H]2CC[C@H]1C[C@H](O)C2 | false | CC1CC2CCC(C1)C2C(C)C1(C)CCC1(C)C | O=C(C1CCC1)N1C2CCCC1CC2 | 252.358 | 68.8302 | 1.0182 | 3 | 2 |
CCCN[C@@H](Cc1cnn(C)n1)[C@@H](CC)OCC | 385,169,246 | GDOQJDKROAJVHN-QWHCGFSZSA-N | 254.378 | 1.541 | 0 | 10 | CDAE | null | CCCN[C@@H](Cc1cnn(C)n1)[C@@H](CC)OCC | true | CCCCC(CC1CCC(C)C1)C(CC)CCC | c1cn[nH]n1 | 254.378 | 72.4937 | 1.5409 | 5 | 1 |
CCNCC1(C[C@@H]2CC[C@@H](C)C2)CS(=O)(=O)C1 | 1,996,234,259 | BUVMIKPFXFPITL-VXGBXAGGSA-N | 259.415 | 1.837 | 0 | 10 | CDAE | null | CCNCC1(C[C@@H]2CC[C@@H](C)C2)CS(=O)(=O)C1 | true | CCCCC1(CC2CCC(C)C2)CC(C)(C)C1 | O=S1(=O)CC(CC2CCCC2)C1 | 259.415 | 70.7525 | 1.837 | 3 | 1 |
CC(C)[C@@H]1NCC[C@@H]1N(C)[C@H]1CCN(C)[C@H](C)C1 | 2,067,980,386 | PGEXQUPVAMKGOA-QPSCCSFWSA-N | 253.434 | 1.787 | 0 | 10 | CDAE | null | CC(C)[C@@H]1NCC[C@@H]1N(C)[C@H]1CCN(C)[C@H](C)C1 | true | CC(C)C1CCCC1C(C)C1CCC(C)C(C)C1 | C1CC(NC2CCNC2)CCN1 | 253.434 | 77.9107 | 1.7874 | 3 | 1 |
O=C(N[C@@H]1C[C@@]2(C(=O)O)C[C@H]12)N1C[C@H]2CC[C@H](C2)C1 | 2,104,713,272 | JATJYUCIYYYDQC-UKRLYRRISA-N | 264.325 | 1.291 | 0 | 10 | CDAE | null | O=C(N[C@@H]1C[C@@]2(C(=O)O)C[C@H]12)N1C[C@@H]2CC[C@@H](C2)C1 | false | CC(CC1CC2(C(C)C)CC12)C1CC2CCC(C2)C1 | O=C(NC1CC2CC21)N1CC2CCC(C2)C1 | 264.325 | 67.5165 | 1.2911 | 2 | 2 |
C1CC2(C1)CNC[C@H]2CNCc1nc(C2CC2)ns1 | 2,272,249,092 | LFPBLDTYQBAPSB-LLVKDONJSA-N | 278.425 | 1.895 | 0 | 10 | CDAE | null | C1CC2(C1)CNC[C@H]2CNCc1nc(C2CC2)ns1 | true | C(CC1CCC(C2CC2)C1)CC1CCCC12CCC2 | C1CC2(C1)CNCC2CNCc1nc(C2CC2)ns1 | 278.425 | 76.2344 | 1.8948 | 5 | 2 |
C[C@H]1CCOCC[C@H]1Nc1ccccc1S(N)(=O)=O | 2,109,078,188 | FBFASTXWMDFDRT-WDEREUQCSA-N | 284.381 | 1.561 | 0 | 10 | CDAE | null | C[C@H]1CCOCC[C@H]1Nc1ccccc1S(N)(=O)=O | true | CC1CCCCCC1CC1CCCCC1C(C)(C)C | c1ccc(NC2CCCOCC2)cc1 | 284.381 | 74.4429 | 1.561 | 4 | 2 |
CCOc1nc(C(=O)N2C[C@H]3C[C@H](O)C[C@H]2C3)co1 | 634,378,995 | ZXCOWDZZWLBPKG-BBBLOLIVSA-N | 266.297 | 1.059 | 0 | 10 | CDAE | null | CCOc1nc(C(=O)N2C[C@H]3C[C@H](O)C[C@H]2C3)co1 | true | CCCC1CCC(C(C)C2CC3CC(C)CC2C3)C1 | O=C(c1cocn1)N1CC2CCCC1C2 | 266.297 | 65.8443 | 1.0587 | 5 | 1 |
CC1(C)[C@@H]2CN(Cn3nnc4cc(F)ccc4c3=O)C[C@H]21 | 853,500,007 | YUGWMWRBHBYCDZ-VXGBXAGGSA-N | 288.326 | 1.476 | 0 | 10 | CDAE | null | CC1(C)[C@@H]2CN(Cn3nnc4cc(F)ccc4c3=O)C[C@H]21 | true | CC1CCC2C(CCC(CC3CC4C(C3)C4(C)C)C2C)C1 | O=c1c2ccccc2nnn1CN1CC2CC2C1 | 288.326 | 76.09 | 1.4759 | 5 | 0 |
CC(C)CN(C[C@@H]1[C@H]2C[C@H](N)C[C@H]21)[C@H]1CCOC1 | 2,050,082,884 | VATXBHOGAGJDTJ-BTFPBAQTSA-N | 252.402 | 1.717 | 0 | 10 | CDAE | null | CC(C)CN(C[C@H]1[C@@H]2C[C@@H](N)C[C@@H]21)[C@H]1CCOC1 | false | CC(C)CC(CC1C2CC(C)CC21)C1CCCC1 | C1CC2C(C1)C2CNC1CCOC1 | 252.402 | 73.3144 | 1.7166 | 3 | 1 |
C[C@@H](O)C(C)(C)CNC(=O)[C@@]12CCC[C@@H](C1)OC2 | 1,925,071,708 | YQXPYWJLUDVASU-SUNKGSAMSA-N | 255.358 | 1.469 | 0 | 10 | CDAE | null | C[C@@H](O)C(C)(C)CNC(=O)[C@@]12CCC[C@@H](C1)OC2 | true | CC(C)C(C)(C)CCC(C)C12CCCC(CC1)C2 | C1CC2COC(C1)C2 | 255.358 | 69.1125 | 1.4688 | 3 | 2 |
C[C@@H]1CNCC[C@@]1(C(=O)O)N(C)CC(C)(F)F | 2,305,228,407 | CPMQXBZGKBDIAS-LDYMZIIASA-N | 250.289 | 1.026 | 0 | 10 | CDAE | null | C[C@@H]1CNCC[C@@]1(C(=O)O)N(C)CC(C)(F)F | true | CC(C)C1(C(C)CC(C)(C)C)CCCCC1C | C1CCNCC1 | 250.289 | 60.2685 | 1.0262 | 3 | 2 |
C[C@H](NC(=O)Cn1ccc(=O)c2ccccc21)C(F)F | 894,050,266 | NNVNIXKRZVRIER-VIFPVBQESA-N | 280.274 | 1.771 | 0 | 10 | CDAE | null | C[C@H](NC(=O)Cn1ccc(=O)c2ccccc21)C(F)F | true | CC(CC(C)C(C)C)CC1CCC(C)C2CCCCC12 | O=c1cc[nH]c2ccccc12 | 280.274 | 71.8167 | 1.7713 | 3 | 1 |
C[C@H](N)CCN(Cc1ccccc1)[C@@H](C)C(=O)O | 1,891,100,029 | FFLLTYUHRVGSOV-RYUDHWBXSA-N | 250.342 | 1.699 | 0 | 10 | CDAE | null | C[C@H](N)CCN(Cc1ccccc1)[C@@H](C)C(=O)O | true | CC(C)CCC(CC1CCCCC1)C(C)C(C)C | c1ccccc1 | 250.342 | 72.2162 | 1.699 | 3 | 2 |
c1cc(NCCc2nnc3n2CCCC3)nc(C2CC2)n1 | 302,123,410 | DZPUBLWUKYDQSO-UHFFFAOYSA-N | 284.367 | 1.936 | 0 | 10 | CDAE | null | c1cc(NCCc2nnc3n2CCCC3)nc(C2CC2)n1 | true | C1CC(CCCC2CCC3CCCCC32)CC(C2CC2)C1 | c1cc(NCCc2nnc3n2CCCC3)nc(C2CC2)n1 | 284.367 | 79.1607 | 1.9364 | 6 | 1 |
CN[C@@H](Cc1ncc(C(F)F)s1)CN1CCOCC1 | 2,099,448,447 | YLQVBWUOHAHCRY-VIFPVBQESA-N | 291.367 | 1.543 | 0 | 10 | CDAE | null | CN[C@@H](Cc1ncc(C(F)F)s1)CN1CCOCC1 | true | CCC(CC1CCCCC1)CC1CCC(C(C)C)C1 | c1csc(CCCN2CCOCC2)n1 | 291.367 | 70.8817 | 1.5434 | 5 | 1 |
COC1(C(=O)N2CC3(CCC3)C[C@H]2C(=O)O)CCCC1 | 2,153,268,017 | JDEJXKUDXVHFQJ-NSHDSACASA-N | 281.352 | 1.801 | 0 | 10 | CDAE | null | COC1(C(=O)N2CC3(CCC3)C[C@H]2C(=O)O)CCCC1 | true | CCC1(C(C)C2CC3(CCC3)CC2C(C)C)CCCC1 | O=C(C1CCCC1)N1CCC2(CCC2)C1 | 281.352 | 72.2458 | 1.8014 | 3 | 1 |
CC[C@@H](C)[C@@H](N[C@]1(C(=O)O)CN2CC[C@H]1C2)C(F)F | 2,349,556,598 | IYEPCLWXYFPJMH-BSTOTGJRSA-N | 276.327 | 1.415 | 0 | 10 | CDAE | null | CC[C@@H](C)[C@@H](N[C@]1(C(=O)O)CN2CC[C@H]1C2)C(F)F | true | CCC(C)C(CC1(C(C)C)CC2CCC1C2)C(C)C | C1CN2CCC1C2 | 276.327 | 67.2965 | 1.4147 | 3 | 2 |
CCn1ccnc1[C@]1(OCC(=O)O)CN[C@@H]1C(C)(C)C | 2,290,755,378 | ZTTWVHVTQIJEJJ-RISCZKNCSA-N | 281.356 | 1.217 | 0 | 10 | CDAE | null | CCn1ccnc1[C@]1(OCC(=O)O)CN[C@@H]1C(C)(C)C | true | CCC1CCCC1C1(CCC(C)C)CCC1C(C)(C)C | c1c[nH]c(C2CNC2)n1 | 281.356 | 74.4125 | 1.2174 | 5 | 2 |
O=C(O)[C@@]1(NCCSC(F)F)CCOC[C@@H]1F | 2,306,016,859 | HHYCWUDEPPVMTM-IMTBSYHQSA-N | 273.276 | 1.114 | 0 | 10 | CDAE | null | O=C(O)[C@@]1(NCCSC(F)F)CCOC[C@@H]1F | true | CC(C)CCCCC1(C(C)C)CCCCC1C | C1CCOCC1 | 273.276 | 57.1635 | 1.1136 | 4 | 2 |
C[C@@H]1CCN[C@H]1CN[C@@H]1CN(C)C2(CCCCC2)C1 | 2,100,488,954 | FQYRGTRAVDIPDX-ILXRZTDVSA-N | 265.445 | 1.981 | 0 | 10 | CDAE | null | C[C@@H]1CCN[C@H]1CN[C@@H]1CN(C)C2(CCCCC2)C1 | true | CC1CCCC1CCC1CC(C)C2(CCCCC2)C1 | C1CCC2(CC1)CC(NCC1CCCN1)CN2 | 265.445 | 80.4254 | 1.981 | 3 | 2 |
CC(C)Cn1ncnc1C(=O)[C@@](C)(O)C(C)(C)C | 2,041,675,067 | GZOQISXWOVGZHX-CYBMUJFWSA-N | 253.346 | 1.914 | 0 | 10 | CDAE | null | CC(C)Cn1ncnc1C(=O)[C@@](C)(O)C(C)(C)C | true | CC(C)CC1CCCC1C(C)C(C)(C)C(C)(C)C | c1nc[nH]n1 | 253.346 | 69.2693 | 1.9139 | 5 | 1 |
CNC(=O)CCSc1ccc(C)c(C(=O)O)c1 | 129,712,983 | JJEAQRYOFJRJPJ-UHFFFAOYSA-N | 253.323 | 1.921 | 0 | 10 | CDAE | null | CNC(=O)CCSc1ccc(C)c(C(=O)O)c1 | true | CCC(C)CCCC1CCC(C)C(C(C)C)C1 | c1ccccc1 | 253.323 | 67.546 | 1.92142 | 3 | 2 |
CN(C)C1C[C@@H]2CC[C@H](C1)N2[C@@H]1CCC2(CC2)NC1 | 2,227,442,523 | TXEVXEJMIGGVAT-PEUVFPKISA-N | 263.429 | 1.828 | 0 | 10 | CDAE | null | CN(C)C1C[C@H]2CC[C@@H](C1)N2[C@@H]1CCC2(CC2)NC1 | false | CC(C)C1CC2CCC(C1)C2C1CCC2(CC1)CC2 | C1CC2CCC(C1)N2C1CCC2(CC2)NC1 | 263.429 | 78.3477 | 1.828 | 3 | 1 |
CC[C@@H](C(N)=O)N(C)CCNC(=O)C1(CC)CCCC1 | 1,437,535,828 | AYLQUNJDVOXFJD-LBPRGKRZSA-N | 283.416 | 1.269 | 0 | 10 | CDAE | null | CC[C@@H](C(N)=O)N(C)CCNC(=O)C1(CC)CCCC1 | true | CCC(C(C)C)C(C)CCCC(C)C1(CC)CCCC1 | C1CCCC1 | 283.416 | 80.1051 | 1.2687 | 3 | 2 |
CC[C@@H]1CCCC[C@]1(C(=O)O)N1C[C@@H](F)C[C@@H](O)C1 | 2,345,564,749 | BAQSMDFONCSKKI-CZXHOFHRSA-N | 273.348 | 1.815 | 0 | 10 | CDAE | null | CC[C@@H]1CCCC[C@]1(C(=O)O)N1C[C@H](O)C[C@H](F)C1 | false | CCC1CCCCC1(C(C)C)C1CC(C)CC(C)C1 | C1CCC(N2CCCCC2)CC1 | 273.348 | 69.7086 | 1.8147 | 3 | 2 |
CCn1nc(C)c(CN)c1N1CCC[C@]2(C)COC[C@@H]12 | 2,281,297,210 | FNCZKCDAOCKXSK-UKRRQHHQSA-N | 278.4 | 1.675 | 0 | 10 | CDAE | null | CCn1nc(C)c(CN)c1N1CCC[C@]2(C)COC[C@@H]12 | true | CCC1CC(C)C(CC)C1C1CCCC2(C)CCCC12 | c1cc(N2CCCC3COCC32)[nH]n1 | 278.4 | 79.8234 | 1.67542 | 5 | 1 |
CN[C@]1(C(=O)OC)CCC[C@H](N2C[C@H]3CC[C@H]2C3)[C@@H]1C | 2,175,799,883 | BWWDAGXRLFNSOY-SMSYFYOWSA-N | 280.412 | 1.791 | 0 | 10 | CDAE | null | CN[C@]1(C(=O)OC)CCC[C@H](N2C[C@H]3CC[C@H]2C3)[C@@H]1C | true | CCC(C)C1(CC)CCCC(C2CC3CCC2C3)C1C | C1CCC(N2CC3CCC2C3)CC1 | 280.412 | 78.4447 | 1.7905 | 4 | 1 |
CN(CC[C@@]1(C(=O)O)CCCC(C)(C)O1)S(C)(=O)=O | 2,226,848,004 | DVENWODDIGWLSK-GFCCVEGCSA-N | 293.385 | 1.07 | 0 | 10 | CDAE | null | CN(CC[C@@]1(C(=O)O)CCCC(C)(C)O1)S(C)(=O)=O | true | CC(CCC1(C(C)C)CCCC(C)(C)C1)C(C)(C)C | C1CCOCC1 | 293.385 | 71.4726 | 1.0704 | 4 | 1 |
COc1cnn(C(C)C)c1[C@@H](OCCCN)[C@@H](C)OC | 2,293,521,582 | INBKOFMWQZQBME-RISCZKNCSA-N | 285.388 | 1.914 | 0 | 10 | CDAE | null | COc1cnn(C(C)C)c1[C@@H](OCCCN)[C@@H](C)OC | true | CCCCCC(C(C)CC)C1C(CC)CCC1C(C)C | c1cn[nH]c1 | 285.388 | 77.9994 | 1.914 | 6 | 1 |
O=C(O)[C@H](F)[C@@H]1CCN(C(=O)c2onc3c2CCCC3)C1 | 1,649,252,485 | FHEYFKUJCSVJDP-LDYMZIIASA-N | 296.298 | 1.438 | 0 | 10 | CDAE | null | O=C(O)[C@H](F)[C@@H]1CCN(C(=O)c2onc3c2CCCC3)C1 | true | CC(C)C(C)C1CCC(C(C)C2CCC3CCCCC32)C1 | O=C(c1onc2c1CCCC2)N1CCCC1 | 296.298 | 69.6873 | 1.4382 | 4 | 1 |
CCC(CC)S(=O)(=O)N1CCC[C@@H](CNC(C)=O)C1 | 108,648,609 | JJHSOLCCJXYJCE-LBPRGKRZSA-N | 290.429 | 1.353 | 0 | 10 | CDAE | null | CCC(CC)S(=O)(=O)N1CCC[C@@H](CNC(C)=O)C1 | true | CCC(CC)C(C)(C)C1CCCC(CCC(C)C)C1 | C1CCNCC1 | 290.429 | 76.2705 | 1.3529 | 3 | 1 |
CN=c1nc(N2[C@H]3CC[C@H]2CC(N)C3)cc(C2CC2)[nH]1 | 2,173,868,807 | RQGYSKRHWYCZHS-RYUDHWBXSA-N | 273.384 | 1.276 | 0 | 10 | CDAE | null | CN=c1nc(N2[C@H]3CC[C@H]2CC(N)C3)cc(C2CC2)[nH]1 | true | CCC1CC(C2CC2)CC(C2C3CCC2CC(C)C3)C1 | N=c1nc(N2C3CCCC2CC3)cc(C2CC2)[nH]1 | 273.384 | 78.5481 | 1.2761 | 4 | 2 |
CCOC(=O)CN1CCc2nc(NC(=O)OC)sc2C1 | 90,496,287 | ONAFLJKNCPVQLZ-UHFFFAOYSA-N | 299.352 | 1.243 | 0 | 10 | CDAE | null | CCOC(=O)CN1CCc2nc(NC(=O)OC)sc2C1 | true | CCCC(C)CC1CCC2CC(CC(C)CC)CC2C1 | c1nc2c(s1)CNCC2 | 299.352 | 73.7557 | 1.2426 | 7 | 1 |
CN[C@H](c1ccc(C)c(C)n1)C1[C@H]2CS(=O)(=O)C[C@H]12 | 2,271,906,373 | LUMGJNONPCKVFX-COPLHBTASA-N | 280.393 | 1.25 | 0 | 10 | CDAE | null | CN[C@H](c1ccc(C)c(C)n1)C1[C@H]2CS(=O)(=O)C[C@H]12 | true | CCC(C1CCC(C)C(C)C1)C1C2CC(C)(C)CC21 | O=S1(=O)CC2C(Cc3ccccn3)C2C1 | 280.393 | 74.6355 | 1.24954 | 4 | 1 |
C[C@@H](OC(=O)c1cn(C)nn1)C(=O)c1cc(F)ccc1F | 808,664,126 | TYYLZPQGHHEFMI-SSDOTTSWSA-N | 295.245 | 1.522 | 0 | 10 | CDAE | null | C[C@@H](OC(=O)c1cn(C)nn1)C(=O)c1cc(F)ccc1F | true | CC1CCC(C(C)CC(C)C(C)C2CC(C)CCC2C)C1 | O=C(COC(=O)c1c[nH]nn1)c1ccccc1 | 295.245 | 66.569 | 1.5215 | 6 | 0 |
CO[C@@H]1CCN(C[C@@H]2C[C@@H]3C[C@H](N)[C@@H]3C2)C[C@@H]1C | 2,031,995,794 | UPPZHWLVPFYSNB-RUDNTAQLSA-N | 252.402 | 1.717 | 0 | 10 | CDAE | null | CO[C@@H]1CCN(C[C@@H]2C[C@@H]3C[C@H](N)[C@@H]3C2)C[C@@H]1C | true | CCC1CCC(CC2CC3CC(C)C3C2)CC1C | C1CCN(CC2CC3CCC3C2)CC1 | 252.402 | 73.3144 | 1.7166 | 3 | 1 |
CO[C@H]1C[C@@H](CF)N([C@@H]2C[C@H]3CC[C@@H](N3)[C@H]2C)C1 | 2,076,903,083 | FDQPHUMRKWQWMV-UYYXNEDZSA-N | 256.365 | 1.574 | 0 | 10 | CDAE | null | CO[C@H]1C[C@@H](CF)N([C@@H]2C[C@H]3CC[C@@H](N3)[C@H]2C)C1 | true | CCC1CC(CC)C(C2CC3CCC(C3)C2C)C1 | C1CCN(C2CC3CCC(C2)N3)C1 | 256.365 | 69.3977 | 1.5742 | 3 | 1 |
C[C@H]1CN(C(=O)OCC(F)(F)F)C[C@@H](CC(=O)O)O1 | 1,876,024,243 | DIUZGNOCKQRINM-NKWVEPMBSA-N | 285.218 | 1.249 | 0 | 10 | CDAE | null | C[C@H]1CN(C(=O)OCC(F)(F)F)C[C@@H](CC(=O)O)O1 | true | CC(C)CC1CC(C)CC(C(C)CCC(C)(C)C)C1 | C1COCCN1 | 285.218 | 55.5638 | 1.2493 | 4 | 1 |
CCCN1C(=O)C[C@H](N)[C@H]1c1ccnn1C1CCC1 | 2,087,276,642 | LGMSHDRXRKTIOZ-FZMZJTMJSA-N | 262.357 | 1.619 | 0 | 10 | CDAE | null | CCCN1C(=O)C[C@H](N)[C@H]1c1ccnn1C1CCC1 | true | CCCC1C(C)CC(C)C1C1CCCC1C1CCC1 | O=C1CCC(c2ccnn2C2CCC2)N1 | 262.357 | 72.4524 | 1.6188 | 4 | 1 |
CC1(C)[C@H](O)CCN1C1(C(=O)O)C[C@@H]2CC[C@H](C1)S2 | 2,345,811,967 | LDPIZINCEVRPNO-XRJCIJSOSA-N | 285.409 | 1.713 | 0 | 10 | CDAE | null | CC1(C)[C@H](O)CCN1C1(C(=O)O)C[C@H]2CC[C@@H](C1)S2 | false | CC1CCC(C2(C(C)C)CC3CCC(C3)C2)C1(C)C | C1CCN(C2CC3CCC(C2)S3)C1 | 285.409 | 75.4106 | 1.713 | 4 | 2 |
COc1ccc(C(=O)CN2C(=O)[C@@H]3C[C@H]3C2=O)cc1Cl | 114,051,761 | NMTVXUJPJYFPNC-RKDXNWHRSA-N | 293.706 | 1.536 | 0 | 10 | CDAE | null | COc1ccc(C(=O)CN2C(=O)[C@@H]3C[C@H]3C2=O)cc1Cl | true | CCC1CCC(C(C)CC2C(C)C3CC3C2C)CC1C | O=C(CN1C(=O)C2CC2C1=O)c1ccccc1 | 293.706 | 70.6515 | 1.5362 | 4 | 0 |
CN(C(=O)NC[C@@H](O)CCC(=O)O)C1CC(C)(C)C1 | 2,110,227,163 | NHPURDUKKDTJGQ-JTQLQIEISA-N | 272.345 | 1.042 | 0 | 10 | CDAE | null | CN(C(=O)NC[C@@H](O)CCC(=O)O)C1CC(C)(C)C1 | true | CC(C)CCC(C)CCC(C)C(C)C1CC(C)(C)C1 | C1CCC1 | 272.345 | 70.8413 | 1.0421 | 3 | 3 |
Cc1oc(=Nc2cccc(N(C)C)c2)[nH]c1C(=O)O | 2,110,162,288 | MMAOOKLWSUCAQV-UHFFFAOYSA-N | 261.281 | 1.913 | 0 | 10 | CDAE | null | Cc1oc(=Nc2cccc(N(C)C)c2)[nH]c1C(=O)O | true | CC(C)C1CCCC(CC2CC(C)C(C(C)C)C2)C1 | c1ccc(N=c2[nH]cco2)cc1 | 261.281 | 70.747 | 1.91272 | 4 | 2 |
COc1cccc(C(=O)CN2CCSC[C@@H]2CO)c1 | 388,847,525 | NYELBBOPIDXSMM-LBPRGKRZSA-N | 281.377 | 1.288 | 0 | 10 | CDAE | null | COc1cccc(C(=O)CN2CCSC[C@@H]2CO)c1 | true | CCC1CCCC(C(C)CC2CCCCC2CC)C1 | O=C(CN1CCSCC1)c1ccccc1 | 281.377 | 77.0963 | 1.2876 | 5 | 1 |
COCC1CCC(N(C)C(=O)[C@@H](N)C2CCC2)CC1 | 1,918,650,734 | CYJWDHRNHVUHCX-UBHUBRDASA-N | 268.401 | 1.777 | 0 | 10 | CDAE | null | COCC1CCC(N(C)C(=O)[C@@H](N)C2CCC2)CC1 | true | CCCC1CCC(C(C)C(C)C(C)C2CCC2)CC1 | O=C(CC1CCC1)NC1CCCCC1 | 268.401 | 75.7084 | 1.7774 | 3 | 1 |
CC(C)c1c(N)nnn1C[C@]12C[C@](C(F)F)(CO1)C2 | 2,266,251,526 | QSFUSXJNGQPOFD-HAQNSBGRSA-N | 272.299 | 1.798 | 0 | 10 | CDAE | null | CC(C)c1c(N)nnn1C[C@]12C[C@](C(F)F)(CO1)C2 | true | CC(C)C1C(C)CCC1CC12CCC(C(C)C)(C1)C2 | c1cn(CC23CC(CO2)C3)nn1 | 272.299 | 64.8774 | 1.798 | 5 | 1 |
Cn1nc([C@@H](O)[C@H](O)C2CCCCC2)c(C(F)(F)F)n1 | 2,235,280,678 | MNUZTOWALMYLRN-NXEZZACHSA-N | 293.289 | 1.809 | 0 | 10 | CDAE | null | Cn1nc([C@@H](O)[C@H](O)C2CCCCC2)c(C(F)(F)F)n1 | true | CC1CC(C(C)C(C)C2CCCCC2)C(C(C)(C)C)C1 | c1n[nH]nc1CCC1CCCCC1 | 293.289 | 63.5466 | 1.8085 | 5 | 2 |
O=C(O)CCC1CC(NC(=O)NC[C@@H]2C[C@@H]2F)C1 | 2,068,039,286 | WQSWZKUJNNXPCN-LRHRNSLUSA-N | 258.293 | 1.287 | 0 | 10 | CDAE | null | O=C(O)CCC1CC(NC(=O)NC[C@@H]2C[C@@H]2F)C1 | true | CC(C)CCC1CC(CC(C)CCC2CC2C)C1 | O=C(NCC1CC1)NC1CCC1 | 258.293 | 62.9192 | 1.287 | 2 | 3 |
C[C@H]1[C@@H](N)CC(C)(C)CN1c1cnc2c(c1)ncn2C | 2,232,864,534 | CNFRAYAWRUPZRB-JQWIXIFHSA-N | 273.384 | 1.92 | 0 | 10 | CDAE | null | C[C@H]1[C@@H](N)CC(C)(C)CN1c1cnc2c(c1)ncn2C | true | CC1CC(C)(C)CC(C2CCC3C(C)CCC3C2)C1C | c1nc2cc(N3CCCCC3)cnc2[nH]1 | 273.384 | 81.6904 | 1.9204 | 5 | 1 |
N[C@@H]1C[C@@H]2C[C@@H](N=c3cnc(OC(F)(F)F)c[nH]3)C[C@H]12 | 2,201,997,388 | QLKNBNRIFLVBMF-UYXSQOIJSA-N | 288.273 | 1.335 | 0 | 10 | CDAE | null | N[C@@H]1C[C@@H]2C[C@@H](N=c3cnc(OC(F)(F)F)c[nH]3)C[C@@H]21 | false | CC1CC2CC(CC3CCC(CC(C)(C)C)CC3)CC12 | c1c[nH]c(=NC2CC3CCC3C2)cn1 | 288.273 | 63.4281 | 1.3348 | 4 | 2 |
CCCNC(=O)CNC[C@@H](C)N(C)C(=O)[C@@H]1CC=CCC1 | 1,496,000,333 | XTLZSRHUIZXBAB-ZIAGYGMSSA-N | 295.427 | 1.305 | 0 | 10 | CDAE | null | CCCNC(=O)CNC[C@@H](C)N(C)C(=O)[C@@H]1CC=CCC1 | true | CCCCC(C)CCCC(C)C(C)C(C)C1CCCCC1 | C1=CCCCC1 | 295.427 | 84.8834 | 1.3054 | 3 | 2 |
C(NC[C@@H]1CO[C@@H]2CNC[C@@H]21)C1C[C@@H]2CC[C@H]2C1 | 2,068,719,630 | QINVPQQLHDRTFD-VQJWOFKYSA-N | 250.386 | 1.247 | 0 | 10 | CDAE | null | C(NC[C@@H]1CO[C@@H]2CNC[C@H]12)C1C[C@@H]2CC[C@H]2C1 | false | C(CC1CC2CCC2C1)CC1CCC2CCCC12 | C(NCC1COC2CNCC12)C1CC2CCC2C1 | 250.386 | 71.3974 | 1.2466 | 3 | 2 |
COCCn1cc(N[C@H](C)C[C@@H]2CCOC2)ccc1=O | 709,754,389 | JQJVCNURCLFXGL-OLZOCXBDSA-N | 280.368 | 1.722 | 0 | 10 | CDAE | null | COCCn1cc(N[C@H](C)C[C@@H]2CCOC2)ccc1=O | true | CCCCC1CC(CC(C)CC2CCCC2)CCC1C | O=c1ccc(NCCC2CCOC2)c[nH]1 | 280.368 | 79.2057 | 1.7217 | 5 | 1 |
COC(=O)[C@@H]1CC[C@H](C)[C@H](N[C@H]2C[C@@H]3COC[C@@H]3C2)C1 | 2,204,305,342 | RXTUCBJTKOGJSD-XWSJDDSLSA-N | 281.396 | 1.979 | 0 | 10 | CDAE | null | COC(=O)[C@@H]1CC[C@H](C)[C@H](N[C@@H]2C[C@H]3COC[C@H]3C2)C1 | false | CCC(C)C1CCC(C)C(CC2CC3CCCC3C2)C1 | C1CCC(NC2CC3COCC3C2)CC1 | 281.396 | 76.2657 | 1.9788 | 4 | 1 |
CC[C@@H]1[C@H](C)CCN1[C@@](C)(C(=O)O)[C@H]1CCCN1 | 2,322,733,256 | PKZCVGUEPWMYRQ-HKUMRIAESA-N | 254.374 | 1.702 | 0 | 10 | CDAE | null | CC[C@@H]1[C@H](C)CCN1[C@@](C)(C(=O)O)[C@H]1CCCN1 | true | CCC1C(C)CCC1C(C)(C(C)C)C1CCCC1 | C1CNC(CN2CCCC2)C1 | 254.374 | 71.6315 | 1.7021 | 3 | 2 |
C[C@@H]1C[C@@H]2CC[C@H](C1)N2[C@](C)(CN)Cc1cnn(C)c1 | 2,205,105,552 | HCGABLKVZYNKRW-UKMLZYKCSA-N | 276.428 | 1.943 | 0 | 10 | CDAE | null | C[C@H]1C[C@H]2CC[C@@H](C1)N2[C@](C)(CN)Cc1cnn(C)c1 | false | CCC(C)(CC1CCC(C)C1)C1C2CCC1CC(C)C2 | c1n[nH]cc1CCN1C2CCCC1CC2 | 276.428 | 81.4184 | 1.9429 | 4 | 1 |
N=c1ccc(C(=O)N2CCO[C@@H](C3CCCC3)C2)c[nH]1 | 2,171,697,966 | ZHNMPUIWMRTKTG-CYBMUJFWSA-N | 275.352 | 1.525 | 0 | 10 | CDAE | null | N=c1ccc(C(=O)N2CCO[C@@H](C3CCCC3)C2)c[nH]1 | true | CC1CCC(C(C)C2CCCC(C3CCCC3)C2)CC1 | N=c1ccc(C(=O)N2CCOC(C3CCCC3)C2)c[nH]1 | 275.352 | 74.2489 | 1.52537 | 3 | 2 |
CCC[C@@H](C(=O)O)N(C)C(=O)[C@@H](OC)C1CCCC1 | 1,966,695,386 | WGEMAABLDKYMII-RYUDHWBXSA-N | 271.357 | 1.903 | 0 | 10 | CDAE | null | CCC[C@@H](C(=O)O)N(C)C(=O)[C@@H](OC)C1CCCC1 | true | CCCC(C(C)C)C(C)C(C)C(CC)C1CCCC1 | C1CCCC1 | 271.357 | 71.8568 | 1.9033 | 3 | 1 |
C[C@@H]1CCC[C@H](COCC2CC(N)(C(=O)O)C2)O1 | 2,219,716,673 | NWROTPLPXPVQRO-YLXHPXFOSA-N | 257.33 | 1.153 | 0 | 10 | CDAE | null | C[C@@H]1CCC[C@H](COCC2CC(N)(C(=O)O)C2)O1 | true | CC1CCCC(CCCC2CC(C)(C(C)C)C2)C1 | C1CCC(COCC2CCC2)OC1 | 257.33 | 66.2832 | 1.1527 | 4 | 2 |
CCOC(=O)c1ccc(OC2[C@H](C)CNC[C@H]2C)nc1 | 2,176,322,624 | GWJNYZRRHHNCFB-GHMZBOCLSA-N | 278.352 | 1.881 | 0 | 10 | CDAE | null | CCOC(=O)c1ccc(OC2[C@H](C)CNC[C@H]2C)nc1 | true | CCCC(C)C1CCC(CC2C(C)CCCC2C)CC1 | c1ccc(OC2CCNCC2)nc1 | 278.352 | 75.8072 | 1.8811 | 5 | 1 |
NC[C@@]12CC[C@@H]1CN(CC1C[C@H]3COC[C@H](C1)C3)C2 | 2,141,835,400 | BNNMPSCFVWNISU-KLHDSHLOSA-N | 264.413 | 1.72 | 0 | 10 | CDAE | null | NC[C@@]12CC[C@@H]1CN(CC1C[C@H]3COC[C@H](C1)C3)C2 | true | CCC12CCC1CC(CC1CC3CCCC(C3)C1)C2 | C1OCC2CC1CC(CN1CC3CCC3C1)C2 | 264.413 | 75.7914 | 1.7198 | 3 | 1 |
O=C1NCCCC[C@@H]1N[C@@H]1CC[C@@H]2CCCN[C@H]2C1 | 2,110,649,409 | KXGLUZDOBMVOQI-CRWXNKLISA-N | 265.401 | 1.165 | 0 | 10 | CDAE | null | O=C1NCCCC[C@@H]1N[C@@H]1CC[C@@H]2CCCN[C@H]2C1 | true | CC1CCCCCC1CC1CCC2CCCCC2C1 | O=C1NCCCCC1NC1CCC2CCCNC2C1 | 265.401 | 75.9381 | 1.1654 | 3 | 3 |
COc1ccc(OC)c([C@@]2(O)CNCC2(C)C)c1 | 2,040,580,123 | WKBKWVFBLFLFLC-AWEZNQCLSA-N | 251.326 | 1.521 | 0 | 10 | CDAE | null | COc1ccc(OC)c([C@@]2(O)CNCC2(C)C)c1 | true | CCC1CCC(CC)C(C2(C)CCCC2(C)C)C1 | c1ccc(C2CCNC2)cc1 | 251.326 | 70.0935 | 1.5208 | 4 | 2 |
C[C@@H]1CCC[C@H](OCC(=O)OC[C@H]2CC(=O)N(C)C2)C1 | 772,745,646 | YDYRETAZGHQGSG-AGIUHOORSA-N | 283.368 | 1.603 | 0 | 10 | CDAE | null | C[C@@H]1CCC[C@H](OCC(=O)OC[C@H]2CC(=O)N(C)C2)C1 | true | CC(CCC1CCCC(C)C1)CCC1CC(C)C(C)C1 | O=C1CC(COC(=O)COC2CCCCC2)CN1 | 283.368 | 74.075 | 1.6032 | 4 | 0 |
CC(=O)c1c[nH]c(C(=O)N(C)CC(F)(F)C(=O)O)c1 | 2,277,965,306 | LOJILFQEWOHCTI-UHFFFAOYSA-N | 274.223 | 1.009 | 0 | 10 | CDAE | null | CC(=O)c1c[nH]c(C(=O)N(C)CC(F)(F)C(=O)O)c1 | true | CC(C)C1CCC(C(C)C(C)CC(C)(C)C(C)C)C1 | c1cc[nH]c1 | 274.223 | 60.3405 | 1.0092 | 3 | 2 |
CCO[C@H]1C[C@@H]1C(=O)NCC1(F)CCC(CO)CC1 | 2,122,083,239 | SLLCDFKQSIIZOK-ATJQQHLPSA-N | 273.348 | 1.418 | 0 | 10 | CDAE | null | CCO[C@H]1C[C@@H]1C(=O)NCC1(F)CCC(CO)CC1 | true | CCCC1CC1C(C)CCC1(C)CCC(CC)CC1 | O=C(NCC1CCCCC1)C1CC1 | 273.348 | 69.4135 | 1.4184 | 3 | 2 |
Oc1cc(F)c(CNCCCn2ccnn2)c(Cl)c1 | 2,351,665,474 | BTMSSMPUDHVONH-UHFFFAOYSA-N | 284.722 | 1.956 | 0 | 10 | CDAE | null | Oc1cc(F)c(CNCCCn2ccnn2)c(Cl)c1 | true | CC1CC(C)C(CCCCCC2CCCC2)C(C)C1 | c1ccc(CNCCCn2ccnn2)cc1 | 284.722 | 69.4205 | 1.9561 | 5 | 2 |
CCCn1cnnc1CN(C)[C@H]1CO[C@H](C2CC2)C1 | 2,097,361,006 | JQPUZFOJTYOWRQ-OLZOCXBDSA-N | 264.373 | 1.687 | 0 | 10 | CDAE | null | CCCn1cnnc1CN(C)[C@H]1CO[C@H](C2CC2)C1 | true | CCCC1CCCC1CC(C)C1CCC(C2CC2)C1 | c1nnc(CNC2COC(C3CC3)C2)[nH]1 | 264.373 | 72.649 | 1.6874 | 5 | 0 |
CCOCCOC(=O)N[C@@H]1C[C@H]2CCC[C@@](O)(C2)C1 | 2,102,067,991 | CUOOPAJWRSWSEY-YRGRVCCFSA-N | 271.357 | 1.833 | 0 | 10 | CDAE | null | CCOCCOC(=O)N[C@@H]1C[C@H]2CCC[C@@](O)(C2)C1 | true | CCCCCCC(C)CC1CC2CCCC(C)(C2)C1 | C1CC2CCCC(C1)C2 | 271.357 | 70.9065 | 1.8328 | 4 | 2 |
C[C@]1(C(=O)O)CCCCN1C(=O)NCCOCCF | 702,565,750 | YONIIHHOAMPJHX-GFCCVEGCSA-N | 276.308 | 1.011 | 0 | 10 | CDAE | null | C[C@]1(C(=O)O)CCCCN1C(=O)NCCOCCF | true | CCCCCCCC(C)C1CCCCC1(C)C(C)C | C1CCNCC1 | 276.308 | 66.7905 | 1.0113 | 3 | 2 |
CC(C)c1noc(CN(C)c2nn(C)cc2N)n1 | 2,042,281,701 | CVXMSWFLESOAEZ-UHFFFAOYSA-N | 250.306 | 1.145 | 0 | 10 | CDAE | null | CC(C)c1noc(CN(C)c2nn(C)cc2N)n1 | true | CC1CC(C)C(C(C)CC2CCC(C(C)C)C2)C1 | c1noc(CNc2cc[nH]n2)n1 | 250.306 | 68.1144 | 1.1451 | 7 | 1 |
CC[C@H]1CCN(C(=O)N2CC(OCC(=O)O)C2)[C@H]1C | 2,115,292,326 | PUEPVHUEOTXOBQ-UWVGGRQHSA-N | 270.329 | 1.012 | 0 | 10 | CDAE | null | CC[C@H]1CCN(C(=O)N2CC(OCC(=O)O)C2)[C@H]1C | true | CCC1CCC(C(C)C2CC(CCC(C)C)C2)C1C | O=C(N1CCCC1)N1CCC1 | 270.329 | 68.9108 | 1.0122 | 3 | 1 |
CC[C@@H](C)[C@H](CC(=O)O)NC(=O)NCCCCOC | 2,093,197,050 | AYLGHFQGGXSOLA-MNOVXSKESA-N | 274.361 | 1.602 | 0 | 10 | CDAE | null | CC[C@@H](C)[C@H](CC(=O)O)NC(=O)NCCCCOC | true | CCCCCCCC(C)CC(CC(C)C)C(C)CC | 274.361 | 73.1402 | 1.6016 | 3 | 3 | |
CN[C@H](C1=CCOCC1)[C@@]1(O)CCC(F)(F)C[C@H]1OC | 2,162,123,287 | VNISXLPSYCSEJL-YRGRVCCFSA-N | 291.338 | 1.486 | 0 | 10 | CDAE | null | CN[C@H](C1=CCOCC1)[C@@]1(O)CCC(F)(F)C[C@H]1OC | true | CCC1CC(C)(C)CCC1(C)C(CC)C1CCCCC1 | C1=C(CC2CCCCC2)CCOC1 | 291.338 | 70.9115 | 1.4864 | 4 | 2 |
NCCc1nc(=NC(=O)Cc2ccc(Cl)cc2)s[nH]1 | 2,229,902,494 | JLJRPDONIIVOOM-UHFFFAOYSA-N | 296.783 | 1.296 | 0 | 10 | CDAE | null | NCCc1nc(=NC(=O)Cc2ccc(Cl)cc2)s[nH]1 | true | CCCC1CCC(CC(C)CC2CCC(C)CC2)C1 | O=C(Cc1ccccc1)N=c1nc[nH]s1 | 296.783 | 74.9491 | 1.2958 | 4 | 2 |
N[C@@H](CC1CC1)C(=O)N[C@H]1CCOC12CCCC2 | 2,027,891,596 | OBRITRYOBQWQOZ-RYUDHWBXSA-N | 252.358 | 1.332 | 0 | 10 | CDAE | null | N[C@@H](CC1CC1)C(=O)N[C@H]1CCOC12CCCC2 | true | CC(CC1CC1)C(C)CC1CCCC12CCCC2 | O=C(CCC1CC1)NC1CCOC12CCCC2 | 252.358 | 69.0151 | 1.3317 | 3 | 2 |
O=C(C[C@]12CC[C@H]1CNC2)c1ccn2nccc2n1 | 2,278,463,731 | KESUPLZIEVTWMB-HZMBPMFUSA-N | 256.309 | 1.302 | 0 | 10 | CDAE | null | O=C(C[C@]12CC[C@H]1CNC2)c1ccn2nccc2n1 | true | CC(CC12CCCC1CC2)C1CCC2CCCC2C1 | O=C(CC12CCC1CNC2)c1ccn2nccc2n1 | 256.309 | 69.9612 | 1.3017 | 5 | 1 |
CO[C@@H]1C[C@H](NC2C[C@@H]3C(C(=O)O)[C@H]3C2)C12CCC2 | 2,112,923,942 | FQEVSSNZWWGROT-NIJYLJMBSA-N | 265.353 | 1.643 | 0 | 10 | CDAE | null | CO[C@@H]1C[C@H](NC2C[C@@H]3C(C(=O)O)[C@H]3C2)C12CCC2 | true | CCC1CC(CC2CC3C(C2)C3C(C)C)C12CCC2 | C1CC2(C1)CCC2NC1CC2CC2C1 | 265.353 | 69.7495 | 1.6428 | 3 | 2 |
CCn1ccc([C@H](CN)N(C)CC[C@@H]2C[C@@H]2C)n1 | 2,220,977,799 | JRWDDQDIOIUPEI-SCRDCRAPSA-N | 250.39 | 1.881 | 0 | 10 | CDAE | null | CCn1ccc([C@H](CN)N(C)CC[C@@H]2C[C@@H]2C)n1 | true | CCC1CCC(C(CC)C(C)CCC2CC2C)C1 | c1cc(CNCCC2CC2)n[nH]1 | 250.39 | 74.2144 | 1.8807 | 4 | 1 |
CN[C@@H](C1=CCOCC1)[C@H](O)c1ccc(OC)c(C)c1 | 2,148,155,948 | WSRGXPRCNBFVLI-JKSUJKDBSA-N | 277.364 | 1.972 | 0 | 10 | CDAE | null | CN[C@@H](C1=CCOCC1)[C@H](O)c1ccc(OC)c(C)c1 | true | CCC1CCC(C(C)C(CC)C2CCCCC2)CC1C | C1=C(CCc2ccccc2)CCOC1 | 277.364 | 79.0575 | 1.97172 | 4 | 2 |
Cc1conc1C(=O)N(C)[C@@H](C)CNCC[C@H]1CCCO1 | 1,496,203,657 | RHABVVCOBMTUMM-QWHCGFSZSA-N | 295.383 | 1.602 | 0 | 10 | CDAE | null | Cc1conc1C(=O)N(C)[C@@H](C)CNCC[C@H]1CCCO1 | true | CC(CCCCC1CCCC1)C(C)C(C)C1CCCC1C | O=C(NCCNCCC1CCCO1)c1ccon1 | 295.383 | 79.2562 | 1.60222 | 5 | 1 |
CCO[C@@H]1C[C@@](N)(CN2CCCOC[C@H]2C)C1(C)C | 399,037,478 | SKEKGSVIRADRID-UMVBOHGHSA-N | 270.417 | 1.63 | 0 | 10 | CDAE | null | CCO[C@@H]1C[C@@](N)(CN2CCCOC[C@H]2C)C1(C)C | true | CCCC1CC(C)(CC2CCCCCC2C)C1(C)C | C1CC(CN2CCCOCC2)C1 | 270.417 | 77.2014 | 1.6297 | 4 | 1 |
CO[C@@H]1CCN(C(=O)c2cnn3c2C[C@@H](C)CC3)C1 | 335,547,184 | FCXIJLZGSPMLIX-WDEREUQCSA-N | 263.341 | 1.326 | 0 | 10 | CDAE | null | CO[C@@H]1CCN(C(=O)c2cnn3c2C[C@@H](C)CC3)C1 | true | CCC1CCC(C(C)C2CCC3CCC(C)CC32)C1 | O=C(c1cnn2c1CCCC2)N1CCCC1 | 263.341 | 71.0295 | 1.3263 | 4 | 0 |
C[C@H](CSc1ccccc1)C(=O)NC[C@@H]1CNC[C@@H]1O | 262,066,918 | BGZAVLOIBXFAFW-DYEKYZERSA-N | 294.42 | 1.111 | 0 | 10 | CDAE | null | C[C@H](CSc1ccccc1)C(=O)NC[C@@H]1CNC[C@@H]1O | true | CC(CCC1CCCCC1)C(C)CCC1CCCC1C | O=C(CCSc1ccccc1)NCC1CCNC1 | 294.42 | 81.7062 | 1.1113 | 4 | 3 |
Cc1cnc2c(N3C[C@@H](CN)CC34CCC4)cnn2c1 | 2,241,159,446 | XTNGVBJZICSKHB-GFCCVEGCSA-N | 271.368 | 1.745 | 0 | 10 | CDAE | null | Cc1cnc2c(N3C[C@@H](CN)CC34CCC4)cnn2c1 | true | CCC1CC(C2CCC3CC(C)CCC32)C2(CCC2)C1 | c1cnc2c(N3CCCC34CCC4)cnn2c1 | 271.368 | 78.8134 | 1.74542 | 5 | 1 |
C[C@H](NC(=O)C[C@H]1CCCNC1)c1cnc2sccn12 | 2,155,740,041 | VBZUAEZEWVBLSP-WDEREUQCSA-N | 292.408 | 1.963 | 0 | 10 | CDAE | null | C[C@H](NC(=O)C[C@H]1CCCNC1)c1cnc2sccn12 | true | CC(CC1CCCCC1)CC(C)C1CCC2CCCC21 | O=C(CC1CCCNC1)NCc1cnc2sccn12 | 292.408 | 79.8374 | 1.9627 | 5 | 2 |
CCOC(=O)COCCN(C)Cc1ccc(OC)c(O)c1 | 347,733,436 | CUJLGOGTVSQYMH-UHFFFAOYSA-N | 297.351 | 1.412 | 0 | 10 | CDAE | null | CCOC(=O)COCCN(C)Cc1ccc(OC)c(O)c1 | true | CCCC(C)CCCCC(C)CC1CCC(CC)C(C)C1 | c1ccccc1 | 297.351 | 78.4448 | 1.4123 | 6 | 1 |
OCC1(CNCc2cscn2)CCSCC1 | 1,995,564,884 | YKHUTBSYCCDGLA-UHFFFAOYSA-N | 258.412 | 1.738 | 0 | 10 | CDAE | null | OCC1(CNCc2cscn2)CCSCC1 | true | CCC1(CCCC2CCCC2)CCCCC1 | c1nc(CNCC2CCSCC2)cs1 | 258.412 | 69.8985 | 1.7384 | 5 | 2 |
CCN[C@@H](C)CCN(C)Cc1cc(OC)ns1 | 722,400,119 | BPAWWSHABHBDKS-JTQLQIEISA-N | 257.403 | 1.972 | 0 | 10 | CDAE | null | CCN[C@@H](C)CCN(C)Cc1cc(OC)ns1 | true | CCCC(C)CCC(C)CC1CCC(CC)C1 | c1cnsc1 | 257.403 | 72.7557 | 1.9716 | 5 | 1 |
CO[C@@H]1C[C@@H]2C[C@H](N(C)C[C@H](N)[C@@H]3CC3(F)F)[C@@H]2C1 | 2,352,122,523 | BBJQCMZNTLXYNB-DZDPUUJWSA-N | 274.355 | 1.714 | 0 | 10 | CDAE | null | CO[C@@H]1C[C@@H]2C[C@H](N(C)C[C@H](N)[C@@H]3CC3(F)F)[C@@H]2C1 | true | CCC1CC2CC(C(C)CC(C)C3CC3(C)C)C2C1 | C1CC2CC(NCCC3CC3)C2C1 | 274.355 | 69.0754 | 1.7142 | 3 | 1 |
C[C@H]1OCC[C@H]1[C@H](N)c1cc(N2CCCC2)ncn1 | 2,133,127,438 | CRHOGXIDAZOSLP-GYSYKLTISA-N | 262.357 | 1.502 | 0 | 10 | CDAE | null | C[C@H]1OCC[C@H]1[C@H](N)c1cc(N2CCCC2)ncn1 | true | CC1CCCC1C(C)C1CCCC(C2CCCC2)C1 | c1nc(CC2CCOC2)cc(N2CCCC2)n1 | 262.357 | 73.9284 | 1.5016 | 5 | 1 |
CN(CC1(N(C)C)CCC1)C[C@]12COC[C@H](C1)C2 | 2,220,922,925 | GPNVNKDXIYWPDB-OKILXGFUSA-N | 252.402 | 1.829 | 0 | 10 | CDAE | null | CN(CC1(N(C)C)CCC1)C[C@]12COC[C@H](C1)C2 | true | CC(CC12CCCC(C1)C2)CC1(C(C)C)CCC1 | C1CC(CNCC23COCC(C2)C3)C1 | 252.402 | 73.742 | 1.8291 | 3 | 0 |
CC(C)(C)c1cc(C(=O)[C@H](O)[C@@H]2CCCN2)ccn1 | 2,273,641,667 | BZJWMELZYAXZJH-SMDDNHRTSA-N | 262.353 | 1.675 | 0 | 10 | CDAE | null | CC(C)(C)c1cc(C(=O)[C@H](O)[C@@H]2CCCN2)ccn1 | true | CC(C1CCCC1)C(C)C1CCCC(C(C)(C)C)C1 | O=C(CC1CCCN1)c1ccncc1 | 262.353 | 74.299 | 1.6747 | 4 | 2 |
CCn1nc(C)cc1C[C@@H](O)[C@H]1CCCCCN1 | 696,135,593 | ZWOZSWROCPVHAD-ZIAGYGMSSA-N | 251.374 | 1.647 | 0 | 10 | CDAE | null | CCn1nc(C)cc1C[C@@H](O)[C@H]1CCCCCN1 | true | CCC1CC(C)CC1CC(C)C1CCCCCC1 | c1cc(CCC2CCCCCN2)[nH]n1 | 251.374 | 72.6075 | 1.64702 | 4 | 2 |
O=C(Nc1cc(O)cc(F)c1)c1ccc(C(=O)O)nc1 | 2,157,005,340 | HNWABTNXSKTUNS-UHFFFAOYSA-N | 276.223 | 1.877 | 0 | 10 | CDAE | null | O=C(Nc1cc(O)cc(F)c1)c1ccc(C(=O)O)nc1 | true | CC1CC(C)CC(CC(C)C2CCC(C(C)C)CC2)C1 | O=C(Nc1ccccc1)c1cccnc1 | 276.223 | 67.2143 | 1.8768 | 4 | 3 |
Cc1cn(C)nc1CN1CCN[C@@H](CC(F)F)C1 | 1,972,775,683 | XBQVTWHLYCODLL-JTQLQIEISA-N | 258.316 | 1.158 | 0 | 10 | CDAE | null | Cc1cn(C)nc1CN1CCN[C@@H](CC(F)F)C1 | true | CC(C)CC1CCCC(CC2CC(C)CC2C)C1 | c1cc(CN2CCNCC2)n[nH]1 | 258.316 | 65.6337 | 1.15752 | 4 | 1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.