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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Cc1nc(CNC[C@@H](O)CN2CCCCC2=O)sc1C | 2,169,765,798 | HJRKLXUGIRTQSU-GFCCVEGCSA-N | 297.424 | 1.223 | 0 | 10 | CDAE | null | Cc1nc(CNC[C@@H](O)CN2CCCCC2=O)sc1C | true | CC(CCCC1CC(C)C(C)C1)CC1CCCCC1C | O=C1CCCCN1CCCNCc1nccs1 | 297.424 | 79.7325 | 1.22294 | 5 | 2 |
COc1ccnc(N2CCN([C@@H]3CCC[C@H]3O)CC2)c1 | 656,697,647 | UFYGTNBBWSSZSC-ZIAGYGMSSA-N | 277.368 | 1.126 | 0 | 10 | CDAE | null | COc1ccnc(N2CCN([C@@H]3CCC[C@H]3O)CC2)c1 | true | CCC1CCCC(C2CCC(C3CCCC3C)CC2)C1 | c1ccc(N2CCN(C3CCCC3)CC2)nc1 | 277.368 | 78.2208 | 1.1256 | 5 | 1 |
O=C(O)c1ccc(CNC[C@@H]2CCc3nccn3C2)s1 | 2,159,913,616 | GETUPUIDNHYBEB-JTQLQIEISA-N | 291.376 | 1.995 | 0 | 10 | CDAE | null | O=C(O)c1ccc(CNC[C@@H]2CCc3nccn3C2)s1 | true | CC(C)C1CCC(CCCC2CCC3CCCC3C2)C1 | c1csc(CNCC2CCc3nccn3C2)c1 | 291.376 | 77.023 | 1.995 | 5 | 2 |
CCN1CC[C@H]1CN[C@]1(C(=O)O)CCC[C@@H]2CC[C@@H]21 | 2,348,458,321 | ZIPOCFKGZDNKAV-UKTARXLSSA-N | 266.385 | 1.704 | 0 | 10 | CDAE | null | CCN1CC[C@H]1CN[C@]1(C(=O)O)CCC[C@@H]2CC[C@@H]21 | true | CCC1CCC1CCC1(C(C)C)CCCC2CCC21 | C1CC2CCC2C(NCC2CCN2)C1 | 266.385 | 74.0865 | 1.7037 | 3 | 2 |
Cc1cc(N(C)[C@@H](C)C2CCOCC2)nc(=N)[nH]1 | 2,062,459,112 | OGIONGAWAIALFK-JTQLQIEISA-N | 250.346 | 1.449 | 0 | 10 | CDAE | null | Cc1cc(N(C)[C@@H](C)C2CCOCC2)nc(=N)[nH]1 | true | CC1CC(C)CC(C(C)C(C)C2CCCCC2)C1 | N=c1nc(NCC2CCOCC2)cc[nH]1 | 250.346 | 70.5874 | 1.44889 | 4 | 2 |
N=c1[nH]n(-c2nnc([C@@H]3CCCO3)s2)cc1Cl | 2,025,033,263 | ORPLTIJIZCRLJJ-LURJTMIESA-N | 271.733 | 1.641 | 0 | 10 | CDAE | null | N=c1[nH]n(-c2nnc([C@@H]3CCCO3)s2)cc1Cl | true | CC1CC(C2CCC(C3CCCC3)C2)CC1C | N=c1ccn(-c2nnc(C3CCCO3)s2)[nH]1 | 271.733 | 62.3784 | 1.64127 | 6 | 2 |
CC1(C)CO[C@H](C(=O)N[C@H]2C[C@H]3CC[C@H]2[C@H](N)C3)C1 | 2,139,745,541 | JDPARHRYXAOWLC-WJTVCTBASA-N | 266.385 | 1.434 | 0 | 10 | CDAE | null | CC1(C)CO[C@H](C(=O)N[C@H]2C[C@H]3CC[C@H]2[C@H](N)C3)C1 | true | CC(CC1CC2CCC1C(C)C2)C1CCC(C)(C)C1 | O=C(NC1CC2CCC1CC2)C1CCCO1 | 266.385 | 73.4921 | 1.4336 | 3 | 2 |
CN[C@H](c1ncnc2cccnc12)[C@@H](O)[C@@H](C)C(C)C | 2,287,458,371 | RKRFFQFRUJCKKN-VQISRLSMSA-N | 274.368 | 1.938 | 0 | 10 | CDAE | null | CN[C@H](c1ncnc2cccnc12)[C@@H](O)[C@@H](C)C(C)C | true | CCC(C(C)C(C)C(C)C)C1CCCC2CCCCC21 | c1cnc2cncnc2c1 | 274.368 | 79.1425 | 1.9383 | 5 | 2 |
CC1(C)[C@@H]2NCCC[C@H]2[C@H]1N1CCC(OCCO)CC1 | 693,680,673 | SVAFRFPANKILFT-RBSFLKMASA-N | 282.428 | 1.236 | 0 | 10 | CDAE | null | CC1(C)[C@@H]2NCCC[C@H]2[C@H]1N1CCC(OCCO)CC1 | true | CCCCC1CCC(C2C3CCCCC3C2(C)C)CC1 | C1CCN(C2CC3NCCCC32)CC1 | 282.428 | 79.7165 | 1.2363 | 4 | 2 |
CN([C@@H]1COc2ccccc2[C@@H]1N)[C@@H]1CCCOCC1 | 2,145,491,018 | ONQAQOHOOXSSCU-XPKDYRNWSA-N | 276.38 | 1.948 | 0 | 10 | CDAE | null | CN([C@@H]1CCCOCC1)[C@@H]1COc2ccccc2[C@@H]1N | false | CC(C1CCCCCC1)C1CCC2CCCCC2C1C | c1ccc2c(c1)CC(NC1CCCOCC1)CO2 | 276.38 | 78.8744 | 1.9483 | 4 | 1 |
CCC[C@](C)(CN)CN1CC[C@H](O)CCCC[C@H](O)C1 | 2,237,704,320 | JTSYQRWOROVMKG-OWCLPIDISA-N | 286.46 | 1.739 | 0 | 10 | CDAE | null | CCC[C@](C)(CN)CN1CC[C@H](O)CCCC[C@H](O)C1 | true | CCCC(C)(CC)CC1CCC(C)CCCCC(C)C1 | C1CCCCNCCCC1 | 286.46 | 83.608 | 1.7394 | 4 | 3 |
CS(=O)(=O)[C@H]1C[C@H](COC[C@H]2C[C@H](N)C23CCC3)C1 | 2,353,413,430 | QQONEHSFHYWIDF-LPWJVIDDSA-N | 287.425 | 1.344 | 0 | 10 | CDAE | null | CS(=O)(=O)[C@H]1C[C@H](COC[C@H]2C[C@H](N)C23CCC3)C1 | true | CC1CC(CCCC2CC(C(C)(C)C)C2)C12CCC2 | C1CC(COCC2CCC23CCC3)C1 | 287.425 | 74.5412 | 1.3437 | 4 | 1 |
CN(C)CC(C)(C)NC(=O)[C@@H]1CCCCC[C@@H]1C(=O)O | 1,916,120,307 | FMRBFTSAGCKVNK-NEPJUHHUSA-N | 284.4 | 1.724 | 0 | 10 | CDAE | null | CN(C)CC(C)(C)NC(=O)[C@@H]1CCCCC[C@@H]1C(=O)O | true | CC(C)CC(C)(C)CC(C)C1CCCCCC1C(C)C | C1CCCCCC1 | 284.4 | 78.4765 | 1.7239 | 3 | 2 |
COc1ccc(N)c(S(=O)(=O)CCP(C)(C)=O)c1 | 2,084,164,545 | VIBIBUUSTFMECZ-UHFFFAOYSA-N | 291.309 | 1.674 | 0 | 10 | CDAE | null | COc1ccc(N)c(S(=O)(=O)CCP(C)(C)=O)c1 | true | CCC1CCC(C)C(C(C)(C)CCC(C)(C)C)C1 | c1ccccc1 | 291.309 | 73.7807 | 1.6738 | 5 | 1 |
CC[C@@H]1NCC[C@@H]1[C@@H](O)c1cnn2ccnc(C)c12 | 2,346,042,520 | VDTXZDTVFPJISU-VHRBIJSZSA-N | 260.341 | 1.459 | 0 | 10 | CDAE | null | CC[C@@H]1NCC[C@@H]1[C@@H](O)c1cnn2ccnc(C)c12 | true | CCC1CCCC1C(C)C1CCC2CCCC(C)C21 | c1cn2ncc(CC3CCNC3)c2cn1 | 260.341 | 72.8725 | 1.45922 | 5 | 2 |
COCC1(CC(=O)C2(O)[C@H]3CC[C@H]2CC(N)C3)CCC1 | 2,285,867,083 | FXYZLLXSGJSZNN-HSWOEZIZSA-N | 281.396 | 1.641 | 0 | 10 | CDAE | null | COCC1(CC(=O)C2(O)[C@H]3CC[C@H]2CC(N)C3)CCC1 | true | CCCC1(CC(C)C2(C)C3CCC2CC(C)C3)CCC1 | O=C(CC1CCC1)C1C2CCCC1CC2 | 281.396 | 76.1572 | 1.6407 | 4 | 2 |
COC1(C(F)(F)F)CN([C@]2(CN)C[C@@H]3C[C@H]2[C@@H]2C[C@@H]32)C1 | 2,355,332,376 | QZSQGVQCRCOJKY-SVNGYHJRSA-N | 290.329 | 1.623 | 0 | 10 | CDAE | null | COC1(C(F)(F)F)CN([C@]2(CN)C[C@@H]3C[C@H]2[C@@H]2C[C@@H]32)C1 | true | CCC1(C2CC(CC)(C(C)(C)C)C2)CC2CC1C1CC21 | C1CN(C2CC3CC2C2CC32)C1 | 290.329 | 66.9644 | 1.6229 | 3 | 1 |
CC(C)(C(=O)NCCc1nncs1)c1ccc(N)cc1 | 2,150,923,737 | RZDBVCSDUXNULJ-UHFFFAOYSA-N | 290.392 | 1.757 | 0 | 10 | CDAE | null | CC(C)(C(=O)NCCc1nncs1)c1ccc(N)cc1 | true | CC1CCC(C(C)(C)C(C)CCCC2CCCC2)CC1 | O=C(Cc1ccccc1)NCCc1nncs1 | 290.392 | 80.5031 | 1.7568 | 5 | 2 |
O=C(O)C1([C@@H](O)c2c(Cl)ccc3cccnc23)CNC1 | 1,952,803,470 | HTDAXJMDCVFIJB-LBPRGKRZSA-N | 292.722 | 1.596 | 0 | 10 | CDAE | null | O=C(O)C1([C@@H](O)c2c(Cl)ccc3cccnc23)CNC1 | true | CC1CCC2CCCCC2C1C(C)C1(C(C)C)CCC1 | c1cnc2c(CC3CNC3)cccc2c1 | 292.722 | 74.6513 | 1.5958 | 4 | 3 |
CCn1cc([C@H](O)C[C@@H]2C[C@]23CCCOC3)nn1 | 2,077,517,729 | QBSJVZLIKXVJQP-RTXFEEFZSA-N | 251.33 | 1.538 | 0 | 10 | CDAE | null | CCn1cc([C@H](O)C[C@@H]2C[C@]23CCCOC3)nn1 | true | CCC1CCC(C(C)CC2CC23CCCCC3)C1 | c1[nH]nnc1CCC1CC12CCCOC2 | 251.33 | 65.8658 | 1.5382 | 5 | 1 |
COCC(C)(C)CN[C@@](C)(Cc1ccco1)C(=O)O | 2,347,762,589 | NTLAGHYAJZWMMB-AWEZNQCLSA-N | 269.341 | 1.928 | 0 | 10 | CDAE | null | COCC(C)(C)CN[C@@](C)(Cc1ccco1)C(=O)O | true | CCCC(C)(C)CCC(C)(CC1CCCC1)C(C)C | c1ccoc1 | 269.341 | 72.1125 | 1.9276 | 4 | 2 |
CCC(=O)N[C@H](C)C(=O)O[C@H]1CCC[C@H](OC)C1 | 729,080,502 | DJNOHPVAIBJLBG-VWYCJHECSA-N | 257.33 | 1.402 | 0 | 10 | CDAE | null | CCC(=O)N[C@H](C)C(=O)O[C@H]1CCC[C@H](OC)C1 | true | CCC(C)CC(C)C(C)CC1CCCC(CC)C1 | C1CCCCC1 | 257.33 | 67.0407 | 1.4019 | 4 | 1 |
CCc1nc([C@@H](C)NC(=O)NC[C@@H](COC)C(C)C)n[nH]1 | 927,591,257 | QGLHNOCADTYRMN-MNOVXSKESA-N | 297.403 | 1.646 | 0 | 10 | CDAE | null | CCc1nc([C@@H](C)NC(=O)NC[C@@H](COC)C(C)C)n[nH]1 | true | CCCC(CCC(C)CC(C)C1CCC(CC)C1)C(C)C | c1nc[nH]n1 | 297.403 | 80.9141 | 1.6459 | 4 | 3 |
C[C@H]1CN[C@H](C(=O)c2nc(C3CC3)cs2)CO1 | 2,001,330,656 | ZNDXEALZIRKKLB-CBAPKCEASA-N | 252.339 | 1.58 | 0 | 10 | CDAE | null | C[C@H]1CN[C@H](C(=O)c2nc(C3CC3)cs2)CO1 | true | CC1CCC(C(C)C2CCC(C3CC3)C2)CC1 | O=C(c1nc(C2CC2)cs1)C1COCCN1 | 252.339 | 65.6242 | 1.5801 | 5 | 1 |
COc1nc([C@H](N)[C@H](O)c2nc(C)cs2)cs1 | 1,943,545,466 | BFTHCQDDTRBLHK-YUMQZZPRSA-N | 271.367 | 1.65 | 0 | 10 | CDAE | null | COc1nc([C@H](N)[C@H](O)c2nc(C)cs2)cs1 | true | CCC1CCC(C(C)C(C)C2CCC(C)C2)C1 | c1csc(CCc2cscn2)n1 | 271.367 | 67.4052 | 1.65002 | 7 | 2 |
CC[C@@H]1CCN(C[C@@](C)(NC2CC2)C(=O)O)CCO1 | 1,913,631,283 | BIUVOGQRWWVSPG-TZMCWYRMSA-N | 270.373 | 1.083 | 0 | 10 | CDAE | null | CC[C@@H]1CCN(C[C@@](C)(NC2CC2)C(=O)O)CCO1 | true | CCC1CCCC(CC(C)(CC2CC2)C(C)C)CC1 | C1COCCN(CCNC2CC2)C1 | 270.373 | 73.2865 | 1.0826 | 4 | 2 |
COc1cc(N)ccc1NC(=O)CN(C)[C@@H]1CCO[C@H]1C | 158,147,786 | FCQWSPVYQTUUME-GXFFZTMASA-N | 293.367 | 1.325 | 0 | 10 | CDAE | null | COc1cc(N)ccc1NC(=O)CN(C)[C@@H]1CCO[C@H]1C | true | CCC1CC(C)CCC1CC(C)CC(C)C1CCCC1C | O=C(CNC1CCOC1)Nc1ccccc1 | 293.367 | 82.4851 | 1.3251 | 5 | 2 |
CC[C@H](O)[C@H](C)C(=O)N1CCC[C@H](C(=O)N2CCCC2)C1 | 900,666,605 | VQEJQPPEAUPACU-IHRRRGAJSA-N | 296.411 | 1.254 | 0 | 10 | CDAE | null | CC[C@H](O)[C@H](C)C(=O)N1CCC[C@H](C(=O)N2CCCC2)C1 | true | CCC(C)C(C)C(C)C1CCCC(C(C)C2CCCC2)C1 | O=C(C1CCCNC1)N1CCCC1 | 296.411 | 80.5798 | 1.2544 | 3 | 1 |
CO[C@@H](C)CNC(=O)NC(C)(C)[C@@H](C)CC(=O)O | 2,258,747,422 | WIMKUZQCRUBICE-IUCAKERBSA-N | 260.334 | 1.21 | 0 | 10 | CDAE | null | CO[C@@H](C)CNC(=O)NC(C)(C)[C@@H](C)CC(=O)O | true | CCC(C)CCC(C)CC(C)(C)C(C)CC(C)C | 260.334 | 68.5012 | 1.2099 | 3 | 3 | |
CN[C@@H](c1nc(C(F)F)nn1C)C1(O)CC(C)(C)C1 | 2,230,819,960 | ASBYHNRSXXFQDR-ZETCQYMHSA-N | 274.315 | 1.564 | 0 | 10 | CDAE | null | CN[C@@H](c1nc(C(F)F)nn1C)C1(O)CC(C)(C)C1 | true | CCC(C1CC(C(C)C)CC1C)C1(C)CC(C)(C)C1 | c1n[nH]c(CC2CCC2)n1 | 274.315 | 65.7255 | 1.5643 | 5 | 2 |
CCN[C@H](C1COC1)[C@H](O)c1ccccc1Cl | 2,008,635,993 | BDNUNWUBLXUYKW-CHWSQXEVSA-N | 255.745 | 1.998 | 0 | 10 | CDAE | null | CCN[C@H](C1COC1)[C@H](O)c1ccccc1Cl | true | CCCC(C1CCC1)C(C)C1CCCCC1C | c1ccc(CCC2COC2)cc1 | 255.745 | 68.1855 | 1.9979 | 3 | 2 |
CC(C)(ONC(=O)[C@@H]1CCCC12CCC2)C(=O)O | 2,053,378,212 | ORWQHIYGZKRNED-VIFPVBQESA-N | 255.314 | 1.868 | 0 | 10 | CDAE | null | CC(C)(ONC(=O)[C@@H]1CCCC12CCC2)C(=O)O | true | CC(CCC(C)(C)C(C)C)C1CCCC12CCC2 | C1CCC2(C1)CCC2 | 255.314 | 64.5675 | 1.8678 | 3 | 2 |
CC(C)Sc1ccccc1C(=O)NC[C@@H](O)CO | 1,648,282,240 | MFAFTPIMPUHYJV-SNVBAGLBSA-N | 269.366 | 1.27 | 0 | 10 | CDAE | null | CC(C)Sc1ccccc1C(=O)NC[C@@H](O)CO | true | CCC(C)CCC(C)C1CCCCC1CC(C)C | c1ccccc1 | 269.366 | 72.8608 | 1.2701 | 4 | 3 |
COc1ncc(Cl)c(O[C@@H](CCN)C2CC2)n1 | 2,007,475,283 | HDYIBYXWXOFCIS-VIFPVBQESA-N | 257.721 | 1.645 | 0 | 10 | CDAE | null | COc1ncc(Cl)c(O[C@@H](CCN)C2CC2)n1 | true | CCCC(CC1CC(CC)CCC1C)C1CC1 | c1cc(OCC2CC2)ncn1 | 257.721 | 64.4054 | 1.6448 | 5 | 1 |
CC[C@H](O)[C@@H]1CCCCN1C(=O)[C@@](C)(N)C(C)C | 2,083,675,882 | UGLHXZJEAWATCV-OBJOEFQTSA-N | 256.39 | 1.512 | 0 | 10 | CDAE | null | CC[C@H](O)[C@@H]1CCCCN1C(=O)[C@@](C)(N)C(C)C | true | CCC(C)C1CCCCC1C(C)C(C)(C)C(C)C | C1CCNCC1 | 256.39 | 73.0802 | 1.5118 | 3 | 2 |
NN[C@@H](c1nncs1)[C@H]1CCOCC12CCC2 | 2,015,683,432 | CBWZPQPGFRTWBN-RKDXNWHRSA-N | 254.359 | 1.249 | 0 | 10 | CDAE | null | NN[C@@H](c1nncs1)[C@H]1CCOCC12CCC2 | true | CCC(C1CCCC1)C1CCCCC12CCC2 | c1nnc(CC2CCOCC23CCC3)s1 | 254.359 | 65.1831 | 1.2493 | 6 | 2 |
Cc1cc(N2CC(F)(F)[C@@](C)(CN)C2)nc(C)c1N | 2,351,664,097 | OECHNHHXVPMMDB-LBPRGKRZSA-N | 270.327 | 1.701 | 0 | 10 | CDAE | null | Cc1cc(N2CC(F)(F)[C@@](C)(CN)C2)nc(C)c1N | true | CCC1(C)CC(C2CC(C)C(C)C(C)C2)CC1(C)C | c1ccc(N2CCCC2)nc1 | 270.327 | 72.4448 | 1.70094 | 4 | 2 |
COC[C@H]1C[C@@H]1N[C@H](C)CCNC(=O)OC(C)(C)C | 1,880,692,043 | WLRMEUNWWSQGRE-UTUOFQBUSA-N | 272.389 | 1.914 | 0 | 10 | CDAE | null | COC[C@H]1C[C@@H]1N[C@H](C)CCNC(=O)OC(C)(C)C | true | CCCC1CC1CC(C)CCCC(C)CC(C)(C)C | C1CC1 | 272.389 | 75.2224 | 1.9142 | 4 | 2 |
Cc1ncc(Br)c(N2C[C@@H](O)CC3(CC3)C2)n1 | 1,925,985,987 | BHVKWPMMYBVIMK-VIFPVBQESA-N | 298.184 | 1.899 | 0 | 10 | CDAE | null | Cc1ncc(Br)c(N2C[C@@H](O)CC3(CC3)C2)n1 | true | CC1CCC(C)C(C2CC(C)CC3(CC3)C2)C1 | c1cc(N2CCCC3(CC3)C2)ncn1 | 298.184 | 68.9728 | 1.89872 | 4 | 1 |
CC[C@@H](C)[C@H](C(=O)O)N(C)C(=O)c1ccc(O)cc1 | 2,118,368,004 | SEEOXQXRLKUTAH-BXKDBHETSA-N | 265.309 | 1.964 | 0 | 10 | CDAE | null | CC[C@@H](C)[C@H](C(=O)O)N(C)C(=O)c1ccc(O)cc1 | true | CCC(C)C(C(C)C)C(C)C(C)C1CCC(C)CC1 | c1ccccc1 | 265.309 | 71.0791 | 1.9635 | 3 | 2 |
CO[C@@H]1C[C@@H](CNC(=O)CCCC(=O)O)C12CCC2 | 2,133,860,554 | RJDAWQKHHUUAHN-WDEREUQCSA-N | 269.341 | 1.563 | 0 | 10 | CDAE | null | CO[C@@H]1C[C@@H](CNC(=O)CCCC(=O)O)C12CCC2 | true | CCC1CC(CCC(C)CCCC(C)C)C12CCC2 | C1CC2(C1)CCC2 | 269.341 | 69.6845 | 1.5627 | 3 | 2 |
CC(C)c1nnc(C(=O)NC[C@@H]2CCCOC2)s1 | 442,538,333 | ICAWFYZVXOKPRT-VIFPVBQESA-N | 269.37 | 1.818 | 0 | 10 | CDAE | null | CC(C)c1nnc(C(=O)NC[C@@H]2CCCOC2)s1 | true | CC(C)C1CCC(C(C)CCC2CCCCC2)C1 | O=C(NCC1CCCOC1)c1nncs1 | 269.37 | 69.8742 | 1.8179 | 5 | 1 |
CN(C[C@H]1C[C@H]1C(F)F)c1nc(=N)[nH]c2[nH]ccc12 | 2,103,626,439 | DSFHGNCWXHRAPK-HTRCEHHLSA-N | 267.283 | 1.708 | 0 | 10 | CDAE | null | CN(C[C@H]1C[C@H]1C(F)F)c1nc(=N)[nH]c2[nH]ccc12 | true | CC1CC2CCCC2C(C(C)CC2CC2C(C)C)C1 | N=c1nc(NCC2CC2)c2cc[nH]c2[nH]1 | 267.283 | 67.1701 | 1.70787 | 3 | 3 |
CC(C)C[C@H](CO)CNC(=O)[C@H]1OC[C@@H]2CCC[C@H]12 | 2,333,508,462 | KMZGHTRJXKYOGX-XUXIUFHCSA-N | 269.385 | 1.572 | 0 | 10 | CDAE | null | CC(C)C[C@H](CO)CNC(=O)[C@H]1OC[C@@H]2CCC[C@@H]21 | false | CCC(CCC(C)C1CCC2CCCC21)CC(C)C | C1CC2COCC2C1 | 269.385 | 73.6115 | 1.5723 | 3 | 2 |
CCN(CC)C(=O)[C@H](C)O[C@@H]1CC[C@@H](C)N[C@H]1C | 2,223,719,882 | JLTULLNQLCEIPN-MROQNXINSA-N | 256.39 | 1.789 | 0 | 10 | CDAE | null | CCN(CC)C(=O)[C@H](C)O[C@@H]1CC[C@@H](C)N[C@H]1C | true | CCC(CC)C(C)C(C)CC1CCC(C)CC1C | C1CCNCC1 | 256.39 | 73.5567 | 1.7889 | 3 | 1 |
CCCN=c1[nH]cc(C(=O)NC[C@@H](C)OCC)s1 | 2,062,566,753 | DGTSBOYNMYLPSN-SECBINFHSA-N | 271.386 | 1.542 | 0 | 10 | CDAE | null | CCCN=c1[nH]cc(C(=O)NC[C@@H](C)OCC)s1 | true | CCCCC1CCC(C(C)CCC(C)CCC)C1 | N=c1[nH]ccs1 | 271.386 | 72.8119 | 1.5417 | 4 | 2 |
Cc1cc(C(=O)O[C@H]2CCOC2)c(C)n1-c1ccn(C)n1 | 856,947,771 | KBMHKJBKFHSHNO-LBPRGKRZSA-N | 289.335 | 1.773 | 0 | 10 | CDAE | null | Cc1cc(C(=O)O[C@H]2CCOC2)c(C)n1-c1ccn(C)n1 | true | CC1CCC(C2C(C)CC(C(C)CC3CCCC3)C2C)C1 | O=C(OC1CCOC1)c1ccn(-c2cc[nH]n2)c1 | 289.335 | 76.6485 | 1.77334 | 6 | 0 |
COc1ccc([C@H](CN)N2C[C@H](C)OC[C@H]2C)cc1OC | 35,783,396 | KSSUTQGTUVZKQW-DYEKYZERSA-N | 294.395 | 1.813 | 0 | 10 | CDAE | null | COc1ccc([C@H](CN)N2C[C@H](C)OC[C@H]2C)cc1OC | true | CCC1CCC(C(CC)C2CC(C)CCC2C)CC1CC | c1ccc(CN2CCOCC2)cc1 | 294.395 | 82.9234 | 1.8128 | 5 | 1 |
CCCN1C(=O)C[C@@H](NCc2cccc(C)n2)C1=O | 103,515,803 | ARKYNISMVOWHOX-GFCCVEGCSA-N | 261.325 | 1.017 | 0 | 10 | CDAE | null | CCCN1C(=O)C[C@@H](NCc2cccc(C)n2)C1=O | true | CCCC1C(C)CC(CCC2CCCC(C)C2)C1C | O=C1CC(NCc2ccccn2)C(=O)N1 | 261.325 | 71.2297 | 1.01712 | 4 | 1 |
CC1(C(=O)O)CN(CC2CC(C(F)(F)F)C2)C1 | 1,998,408,872 | GTBKXHQRJWOTBA-UHFFFAOYSA-N | 251.248 | 1.981 | 0 | 10 | CDAE | null | CC1(C(=O)O)CN(CC2CC(C(F)(F)F)C2)C1 | true | CC(C)C1(C)CC(CC2CC(C(C)(C)C)C2)C1 | C1CC(CN2CCC2)C1 | 251.248 | 54.4518 | 1.9814 | 2 | 1 |
CC1(C)CCCN[C@H]1C(=O)N1C[C@@H](O)CC2(CC2)C1 | 1,926,418,330 | OORKRJYZIBIYLY-RYUDHWBXSA-N | 266.385 | 1.138 | 0 | 10 | CDAE | null | CC1(C)CCCN[C@H]1C(=O)N1C[C@@H](O)CC2(CC2)C1 | true | CC1CC(C(C)C2CCCCC2(C)C)CC2(CC2)C1 | O=C(C1CCCCN1)N1CCCC2(CC2)C1 | 266.385 | 73.6765 | 1.138 | 3 | 2 |
CC1([C@H](O)c2cnn([C@@H]3CC3(F)F)c2)CC(N)C1 | 2,037,627,851 | FHRNFPQQNHIKBV-WYNUPADASA-N | 257.284 | 1.624 | 0 | 10 | CDAE | null | CC1([C@H](O)c2cnn([C@@H]3CC3(F)F)c2)CC(N)C1 | true | CC1CC(C)(C(C)C2CCC(C3CC3(C)C)C2)C1 | c1nn(C2CC2)cc1CC1CCC1 | 257.284 | 61.1042 | 1.624 | 4 | 2 |
COc1ccc([C@@H]2C(=O)CC(=O)N2C)c(Cl)c1OC | 712,321,201 | RGYKRULBSHHFTH-GFCCVEGCSA-N | 283.711 | 1.83 | 0 | 10 | CDAE | null | COc1ccc([C@@H]2C(=O)CC(=O)N2C)c(Cl)c1OC | true | CCC1CCC(C2C(C)CC(C)C2C)C(C)C1CC | O=C1CC(=O)C(c2ccccc2)N1 | 283.711 | 69.691 | 1.8295 | 4 | 0 |
CC(C)[C@@H]1CNC(=O)CN1C(=O)[C@@H]1C[C@@H]2C=C[C@H]1CC2 | 2,296,860,003 | RQSSFLLBBSWDDQ-RQJABVFESA-N | 276.38 | 1.572 | 0 | 10 | CDAE | null | CC(C)[C@@H]1CNC(=O)CN1C(=O)[C@@H]1C[C@@H]2C=C[C@H]1CC2 | true | CC1CCC(C(C)C)C(C(C)C2CC3CCC2CC3)C1 | O=C1CN(C(=O)C2CC3C=CC2CC3)CCN1 | 276.38 | 76.8097 | 1.5717 | 2 | 1 |
CS[C@H]1CCN(C[C@H]2CS(=O)(=O)c3ccccc32)C1 | 2,342,808,862 | SLUBKVRYZUPQJK-RYUDHWBXSA-N | 297.445 | 1.995 | 0 | 10 | CDAE | null | CS[C@H]1CCN(C[C@H]2CS(=O)(=O)c3ccccc32)C1 | true | CCC1CCC(CC2CC(C)(C)C3CCCCC23)C1 | O=S1(=O)CC(CN2CCCC2)c2ccccc21 | 297.445 | 79.5958 | 1.9948 | 4 | 0 |
CC1CC2(C1)CC(N)(C(=O)N1C[C@@H](CO)CC[C@@H]1C)C2 | 2,289,262,851 | SVSRFRILYWWJLA-IKZJNQNNSA-N | 280.412 | 1.513 | 0 | 10 | CDAE | null | CC1CC2(C1)CC(N)(C(=O)N1C[C@@H](CO)CC[C@@H]1C)C2 | true | CCC1CCC(C)C(C(C)C2(C)CC3(CC(C)C3)C2)C1 | O=C(C1CC2(CCC2)C1)N1CCCCC1 | 280.412 | 77.9682 | 1.5134 | 3 | 2 |
CN[C@@H]1CCC[C@H](N2CC3(CC=CCO3)C2)CC1 | 2,033,928,442 | ONYXMDKUGXMBMX-KGLIPLIRSA-N | 250.386 | 1.938 | 0 | 10 | CDAE | null | CN[C@@H]1CCC[C@H](N2CC3(CC=CCO3)C2)CC1 | true | CCC1CCCC(C2CC3(CCCCC3)C2)CC1 | C1=CCC2(CN(C3CCCCCC3)C2)OC1 | 250.386 | 73.7337 | 1.938 | 3 | 1 |
CCn1nc(C2CC2)cc1[C@@H](O)[C@@H]1CNC(C)(C)CO1 | 2,178,301,666 | VVPHAWMBVCXQHF-UONOGXRCSA-N | 279.384 | 1.581 | 0 | 10 | CDAE | null | CCn1nc(C2CC2)cc1[C@@H](O)[C@@H]1CNC(C)(C)CO1 | true | CCC1CC(C2CC2)CC1C(C)C1CCC(C)(C)CC1 | c1c(C2CC2)n[nH]c1CC1CNCCO1 | 279.384 | 76.6575 | 1.5808 | 5 | 2 |
Cc1nn(C)c(N[C@H](C)C(C)(C)CO)c1C(=O)O | 2,030,077,380 | JXBSFPBZNFVOKW-MRVPVSSYSA-N | 255.318 | 1.246 | 0 | 10 | CDAE | null | Cc1nn(C)c(N[C@H](C)C(C)(C)CO)c1C(=O)O | true | CCC(C)(C)C(C)CC1C(C)CC(C)C1C(C)C | c1cn[nH]c1 | 255.318 | 68.8558 | 1.24562 | 5 | 3 |
CC(C)(CCCN)C(=O)N1CC[C@H]2OCC[C@H]2C1 | 2,046,341,832 | RXIWSRDVGTVQBA-NWDGAFQWSA-N | 254.374 | 1.389 | 0 | 10 | CDAE | null | CC(C)(CCCN)C(=O)N1CC[C@H]2OCC[C@H]2C1 | true | CCCCC(C)(C)C(C)C1CCC2CCCC2C1 | C1CC2OCCC2CN1 | 254.374 | 71.1134 | 1.3889 | 3 | 1 |
COc1ccc(F)c(NC(=O)Cc2ccn(C)n2)c1 | 181,682,084 | KTVOFVSVAOUWBH-UHFFFAOYSA-N | 263.272 | 1.749 | 0 | 10 | CDAE | null | COc1ccc(F)c(NC(=O)Cc2ccn(C)n2)c1 | true | CCC1CCC(C)C(CC(C)CC2CCC(C)C2)C1 | O=C(Cc1cc[nH]n1)Nc1ccccc1 | 263.272 | 68.4937 | 1.749 | 4 | 1 |
C[C@@H]1CC[C@H](CN)N(C(=O)c2cc(F)ccc2N)[C@@H]1C | 2,191,722,367 | WFKBKGYWXHSGBK-CKYFFXLPSA-N | 279.359 | 1.996 | 0 | 10 | CDAE | null | C[C@@H]1CC[C@H](CN)N(C(=O)c2cc(F)ccc2N)[C@@H]1C | true | CCC1CCC(C)C(C)C1C(C)C1CC(C)CCC1C | O=C(c1ccccc1)N1CCCCC1 | 279.359 | 77.6843 | 1.9958 | 3 | 2 |
C[C@@H]1CNC[C@H]1C(=O)NC[C@@H]1CC[C@@H](C(F)(F)F)C1 | 2,334,017,143 | WOUBRRJKQMTKFC-GWOFURMSSA-N | 278.318 | 1.937 | 0 | 10 | CDAE | null | C[C@@H]1CNC[C@H]1C(=O)NC[C@@H]1CC[C@@H](C(F)(F)F)C1 | true | CC1CCCC1C(C)CCC1CCC(C(C)(C)C)C1 | O=C(NCC1CCCC1)C1CCNC1 | 278.318 | 65.4194 | 1.9367 | 2 | 2 |
C[C@@H](CNC[C@H]1CC2(CCOCC2)CO1)N1CCCC1 | 712,665,635 | PMEIQXMOWZEPIA-LSDHHAIUSA-N | 282.428 | 1.646 | 0 | 10 | CDAE | null | C[C@@H](CNC[C@H]1CC2(CCOCC2)CO1)N1CCCC1 | true | CC(CCCC1CCC2(CCCCC2)C1)C1CCCC1 | C1CCN(CCNCC2CC3(CCOCC3)CO2)C1 | 282.428 | 79.9817 | 1.646 | 4 | 1 |
FC(F)(F)n1ccc(=N[C@@H]2CCN[C@H]2C2CC2)[nH]1 | 2,263,445,117 | WYIDZSJHCQXLQQ-SCZZXKLOSA-N | 260.263 | 1.334 | 0 | 10 | CDAE | null | FC(F)(F)n1ccc(=N[C@@H]2CCN[C@H]2C2CC2)[nH]1 | true | CC(C)(C)C1CCC(CC2CCCC2C2CC2)C1 | c1cc(=NC2CCNC2C2CC2)[nH][nH]1 | 260.263 | 58.5634 | 1.3337 | 3 | 2 |
CN(CC(C)(C)O)C(=O)C(C)(C)c1nccs1 | 900,913,275 | NMYHIFSMTKBNPN-UHFFFAOYSA-N | 256.371 | 1.65 | 0 | 10 | CDAE | null | CN(CC(C)(C)O)C(=O)C(C)(C)c1nccs1 | true | CC(CC(C)(C)C)C(C)C(C)(C)C1CCCC1 | c1cscn1 | 256.371 | 69.0748 | 1.65 | 4 | 1 |
C[C@H](O)C[C@H](C)NC(=O)Nc1ccc(N(C)C)nc1 | 341,060,231 | RQBYZITWNAOROT-UWVGGRQHSA-N | 266.345 | 1.429 | 0 | 10 | CDAE | null | C[C@H](O)C[C@H](C)NC(=O)Nc1ccc(N(C)C)nc1 | true | CC(C)CC(C)CC(C)CC1CCC(C(C)C)CC1 | c1ccncc1 | 266.345 | 76.4782 | 1.4285 | 4 | 3 |
Cc1cnc(NN)[nH]c1=N[C@@H]1CCC[C@H]2CC[C@H]1O2 | 2,268,601,191 | CYGLARZCTVQPES-HBNTYKKESA-N | 263.345 | 1.005 | 0 | 10 | CDAE | null | Cc1cnc(NN)[nH]c1=N[C@@H]1CCC[C@H]2CC[C@H]1O2 | true | CCC1CCC(C)C(CC2CCCC3CCC2C3)C1 | c1cc(=NC2CCCC3CCC2O3)[nH]cn1 | 263.345 | 72.2318 | 1.00452 | 5 | 3 |
CCn1c(SCC(=O)O)nnc1N(C)C[C@]1(C)C[C@H]1C | 704,062,799 | ZCBDXNVIVLRDTI-RNCFNFMXSA-N | 298.412 | 1.957 | 0 | 10 | CDAE | null | CCn1c(SCC(=O)O)nnc1N(C)C[C@]1(C)C[C@H]1C | true | CCC1C(CCC(C)C)CCC1C(C)CC1(C)CC1C | c1nnc(NCC2CC2)[nH]1 | 298.412 | 79.2138 | 1.957 | 6 | 1 |
CCn1cc(NC(=O)C2(C(=O)O)CCCC2)c(OC)n1 | 2,287,272,156 | GYQAFADFLJUDOI-UHFFFAOYSA-N | 281.312 | 1.495 | 0 | 10 | CDAE | null | CCn1cc(NC(=O)C2(C(=O)O)CCCC2)c(OC)n1 | true | CCC1CC(CC)C(CC(C)C2(C(C)C)CCCC2)C1 | O=C(Nc1cn[nH]c1)C1CCCC1 | 281.312 | 71.6195 | 1.4951 | 5 | 2 |
COCc1ncc2c(n1)N1CC3(CC3)C[C@H]1CC(=O)N2 | 2,286,736,400 | QIJIMCDUACAGEN-SECBINFHSA-N | 274.324 | 1.324 | 0 | 10 | CDAE | null | COCc1ncc2c(n1)N1CC3(CC3)C[C@H]1CC(=O)N2 | true | CCCC1CCC2CC(C)CC3CC4(CC4)CC3C2C1 | O=C1CC2CC3(CC3)CN2c2ncncc2N1 | 274.324 | 73.4097 | 1.3241 | 5 | 1 |
CC(C)OC1CN(C[C@H]2C(F)(F)C23CC(N)C3)C1 | 2,086,041,842 | OBOHEJWNDGRTHC-CKBZRRDASA-N | 260.328 | 1.468 | 0 | 10 | CDAE | null | CC(C)OC1CN(C[C@H]2C(F)(F)C23CC(N)C3)C1 | true | CC(C)CC1CC(CC2C(C)(C)C23CC(C)C3)C1 | C1CN(CC2CC23CCC3)C1 | 260.328 | 64.5284 | 1.4682 | 3 | 1 |
C[C@@H]1C[C@H](CNCC2=NO[C@H]3CCCC[C@H]23)CN1C | 2,122,986,123 | XTEVDOOYFYNJBJ-BHPKHCPMSA-N | 265.401 | 1.861 | 0 | 10 | CDAE | null | C[C@@H]1C[C@H](CNCC2=NO[C@H]3CCCC[C@H]23)CN1C | true | CC1CC(CCCC2CCC3CCCCC32)CC1C | C1CCC2C(CNCC3CCNC3)=NOC2C1 | 265.401 | 77.3347 | 1.8612 | 4 | 1 |
COc1cnc(CN=c2[nH]c(Cl)nc(C)c2C)nc1 | 2,352,410,744 | PCESICGJWZHOKR-UHFFFAOYSA-N | 279.731 | 1.579 | 0 | 10 | CDAE | null | COc1cnc(CN=c2[nH]c(Cl)nc(C)c2C)nc1 | true | CCC1CCC(CCC2CC(C)CC(C)C2C)CC1 | c1cnc(CN=c2ccnc[nH]2)nc1 | 279.731 | 70.9227 | 1.57944 | 5 | 1 |
COc1ccccc1[C@@H](C)N[C@@H]1CCN(C2COC2)C1 | 2,169,574,945 | HROWGWYMRFJSLS-CHWSQXEVSA-N | 276.38 | 1.819 | 0 | 10 | CDAE | null | COc1ccccc1[C@@H](C)N[C@@H]1CCN(C2COC2)C1 | true | CCC1CCCCC1C(C)CC1CCC(C2CCC2)C1 | c1ccc(CNC2CCN(C3COC3)C2)cc1 | 276.38 | 79.1297 | 1.8189 | 4 | 1 |
CN[C@](C)(CCCCN1C[C@@H](C)OCC[C@@H]1C)C(N)=O | 2,148,904,949 | SEYGZJXRDDMPJM-GZBFAFLISA-N | 285.432 | 1.119 | 0 | 10 | CDAE | null | CN[C@](C)(CCCCN1C[C@@H](C)OCC[C@@H]1C)C(N)=O | true | CCC(C)(CCCCC1CC(C)CCCC1C)C(C)C | C1CNCCOC1 | 285.432 | 81.5761 | 1.1194 | 4 | 2 |
Cc1ncsc1Cc1noc([C@@]23C[C@H](N)[C@@H]2C3)n1 | 2,308,810,722 | DURXHVGBOTULRO-UBJUHAIHSA-N | 262.338 | 1.414 | 0 | 10 | CDAE | null | Cc1ncsc1Cc1noc([C@@]23C[C@H](N)[C@@H]2C3)n1 | true | CC1CCCC1CC1CCC(C23CC(C)C2C3)C1 | c1ncc(Cc2noc(C34CCC3C4)n2)s1 | 262.338 | 66.3324 | 1.41402 | 6 | 1 |
CC[C@H](NC(=O)N1CCOC(C)(C)C1)C(C)(C)C(=O)O | 2,188,411,993 | MPBZOCNYWDNZKW-JTQLQIEISA-N | 286.372 | 1.696 | 0 | 10 | CDAE | null | CC[C@H](NC(=O)N1CCOC(C)(C)C1)C(C)(C)C(=O)O | true | CCC(CC(C)C1CCCC(C)(C)C1)C(C)(C)C(C)C | C1COCCN1 | 286.372 | 75.6315 | 1.6962 | 3 | 2 |
Cc1cnc([C@H](C)N[C@@H](C)CNC(=O)c2n[nH]cc2F)o1 | 1,371,349,872 | QQZDAOMVTGRPOH-CBAPKCEASA-N | 295.318 | 1.314 | 0 | 10 | CDAE | null | Cc1cnc([C@H](C)N[C@@H](C)CNC(=O)c2n[nH]cc2F)o1 | true | CC(CCC(C)C1CCCC1C)CC(C)C1CCC(C)C1 | O=C(NCCNCc1ncco1)c1cc[nH]n1 | 295.318 | 73.1316 | 1.31432 | 5 | 3 |
CCCN[C@H](C(N)=O)[C@H](C)Sc1ncc(C)cn1 | 710,807,647 | IZKHZVRSSGNIOS-UWVGGRQHSA-N | 268.386 | 1.119 | 0 | 10 | CDAE | null | CCCN[C@H](C(N)=O)[C@H](C)Sc1ncc(C)cn1 | true | CCCCC(C(C)C)C(C)CC1CCC(C)CC1 | c1cncnc1 | 268.386 | 73.3641 | 1.11912 | 5 | 2 |
C[C@@H]1C[C@@H]1[C@H]1C[C@H]1CNC(=O)c1cc2n(n1)CCO2 | 899,398,835 | CGRYFTMEANRFFR-RCWTZXSCSA-N | 261.325 | 1.297 | 0 | 10 | CDAE | null | C[C@@H]1C[C@@H]1[C@H]1C[C@H]1CNC(=O)c1cc2n(n1)CCO2 | true | CC(CCC1CC1C1CC1C)C1CC2CCCC2C1 | O=C(NCC1CC1C1CC1)c1cc2n(n1)CCO2 | 261.325 | 68.9232 | 1.2974 | 4 | 1 |
Cc1nc(N2CC[C@@H]3OCC[C@H]3C2)ccc1C(=N)N | 724,804,975 | SXCJSVGHPDSXQI-JQWIXIFHSA-N | 260.341 | 1.289 | 0 | 10 | CDAE | null | Cc1nc(N2CC[C@@H]3OCC[C@H]3C2)ccc1C(=N)N | true | CC(C)C1CCC(C2CCC3CCCC3C2)CC1C | c1ccc(N2CCC3OCCC3C2)nc1 | 260.341 | 74.6671 | 1.28929 | 4 | 2 |
C[C@@H]1CCC[C@](N)(C(=O)N[C@@H](CC(=O)O)C(F)F)C1 | 725,101,138 | HMHIOMLLIMWWOR-RGNHYFCHSA-N | 278.299 | 1.119 | 0 | 10 | CDAE | null | C[C@@H]1CCC[C@](N)(C(=O)N[C@@H](CC(=O)O)C(F)F)C1 | true | CC(C)CC(CC(C)C1(C)CCCC(C)C1)C(C)C | C1CCCCC1 | 278.299 | 64.7379 | 1.1186 | 3 | 3 |
CCc1cnc([C@H](O)[C@H](NC)c2cc(C)nn2C)nc1 | 2,186,984,878 | WPHNUBLKVHPWFE-CHWSQXEVSA-N | 275.356 | 1.075 | 0 | 10 | CDAE | null | CCc1cnc([C@H](O)[C@H](NC)c2cc(C)nn2C)nc1 | true | CCC1CCC(C(C)C(CC)C2CC(C)CC2C)CC1 | c1cnc(CCc2ccn[nH]2)nc1 | 275.356 | 76.1155 | 1.07502 | 6 | 2 |
CNC1CCC(COC[C@H](O)c2cccnc2)CC1 | 2,114,664,263 | FQYIWWTVNJMJLP-ZALBZXLWSA-N | 264.369 | 1.91 | 0 | 10 | CDAE | null | CNC1CCC(COC[C@H](O)c2cccnc2)CC1 | true | CCC1CCC(CCCC(C)C2CCCCC2)CC1 | c1cncc(CCOCC2CCCCC2)c1 | 264.369 | 74.8215 | 1.9098 | 4 | 2 |
O=C(C1CN([C@H]2CCOC2)C1)N1CC=CC12CCCCC2 | 912,477,661 | IHWVZGNJIVMDAU-HNNXBMFYSA-N | 290.407 | 1.808 | 0 | 10 | CDAE | null | O=C(C1CN([C@H]2CCOC2)C1)N1CC=CC12CCCCC2 | true | CC(C1CC(C2CCCC2)C1)C1CCCC12CCCCC2 | O=C(C1CN(C2CCOC2)C1)N1CC=CC12CCCCC2 | 290.407 | 80.956 | 1.8084 | 3 | 0 |
CC[C@@H]1CC[C@](C(=O)O)(N2CC[C@H](O)[C@@H]3CC[C@@H]32)C1 | 2,345,587,325 | RHPJBAIPBRUQOP-BIGJJFBESA-N | 267.369 | 1.865 | 0 | 10 | CDAE | null | CC[C@@H]1CC[C@](C(=O)O)(N2CC[C@H](O)[C@@H]3CC[C@@H]32)C1 | true | CCC1CCC(C(C)C)(C2CCC(C)C3CCC32)C1 | C1CCC(N2CCCC3CCC32)C1 | 267.369 | 71.8406 | 1.8651 | 3 | 2 |
CN[C@]1(CO)CCC[C@@H]1CCn1cc(Cl)cn1 | 93,618,837 | AKPDGSMGSGYAEM-PWSUYJOCSA-N | 257.765 | 1.677 | 0 | 10 | CDAE | null | CN[C@]1(CO)CCC[C@@H]1CCn1cc(Cl)cn1 | true | CCC1(CC)CCCC1CCC1CCC(C)C1 | c1cnn(CCC2CCCC2)c1 | 257.765 | 68.0715 | 1.6772 | 4 | 2 |
CCN[C@@H](c1c2c(nn1C)CCC2)[C@](C)(O)CSC | 2,092,106,129 | XYLGQLPUDZBEHK-UONOGXRCSA-N | 283.441 | 1.673 | 0 | 10 | CDAE | null | CCN[C@@H](c1c2c(nn1C)CCC2)[C@](C)(O)CSC | true | CCCC(C1C(C)CC2CCCC21)C(C)(C)CCC | c1[nH]nc2c1CCC2 | 283.441 | 80.6565 | 1.6734 | 5 | 2 |
CN(C[C@H]1CC12CCCC2)C(=O)[C@@H]1CC[C@H](CN)O1 | 2,329,026,690 | KBNYAAZIPQZWJC-UPJWGTAASA-N | 266.385 | 1.531 | 0 | 10 | CDAE | null | CN(C[C@H]1CC12CCCC2)C(=O)[C@@H]1CC[C@H](CN)O1 | true | CCC1CCC(C(C)C(C)CC2CC23CCCC3)C1 | O=C(NCC1CC12CCCC2)C1CCCO1 | 266.385 | 73.5944 | 1.5314 | 3 | 1 |
Cc1ccc([C@H]([C@@H](C)N)N2C[C@H]3CC[C@H]2CN3C)o1 | 2,130,112,564 | ZIQYDJFFSARSSX-CXTNEJHOSA-N | 263.385 | 1.755 | 0 | 10 | CDAE | null | Cc1ccc([C@H]([C@@H](C)N)N2C[C@H]3CC[C@H]2CN3C)o1 | true | CC1CCC(C(C(C)C)C2CC3CCC2CC3C)C1 | c1coc(CN2CC3CCC2CN3)c1 | 263.385 | 75.9814 | 1.75472 | 4 | 1 |
C[C@@H]1[C@@H]2OCC[C@@H]2[C@]1(CN)N(C)CCc1nccs1 | 2,089,792,574 | SEMABBCJRAWMHP-UVLXDEKHSA-N | 281.425 | 1.37 | 0 | 10 | CDAE | null | C[C@@H]1[C@@H]2OCC[C@@H]2[C@]1(CN)N(C)CCc1nccs1 | true | CCC1(C(C)CCC2CCCC2)C(C)C2CCCC21 | c1csc(CCNC2CC3OCCC23)n1 | 281.425 | 77.2444 | 1.3697 | 5 | 1 |
CCC[C@H](NC)[C@@H](CC)[S@](=O)CC(=O)NCC | 302,343,710 | OQTGHMZQVXECAY-WVQJBOLRSA-N | 262.419 | 1.038 | 0 | 10 | CDAE | null | CCC[C@H](NC)[C@@H](CC)[S@](=O)CC(=O)NCC | true | CCCC(C)CC(C)C(CC)C(CC)CCC | 262.419 | 73.5278 | 1.0379 | 3 | 2 | |
Cc1noc(C(C)C)c1C(=O)N1C[C@@]2(C)C[C@]2(CO)C1 | 2,165,479,705 | BYLWPQMUTJHODQ-HUUCEWRRSA-N | 278.352 | 1.951 | 0 | 10 | CDAE | null | Cc1noc(C(C)C)c1C(=O)N1C[C@@]2(C)C[C@]2(CO)C1 | true | CCC12CC(C(C)C3C(C)CCC3C(C)C)CC1(C)C2 | O=C(c1cnoc1)N1CC2CC2C1 | 278.352 | 73.4753 | 1.95092 | 4 | 1 |
CC1(C)C[C@@](N)([C@H]2CCCS2(=O)=O)C(C)(C)O1 | 1,950,632,872 | QJYDUCHHPURTFI-BXKDBHETSA-N | 261.387 | 1.239 | 0 | 10 | CDAE | null | CC1(C)C[C@@](N)([C@H]2CCCS2(=O)=O)C(C)(C)O1 | true | CC1(C)CC(C)(C)C(C)(C2CCCC2(C)C)C1 | O=S1(=O)CCCC1C1CCOC1 | 261.387 | 67.5872 | 1.2386 | 4 | 1 |
Cc1cc(C)c(-c2noc([C@]3(C)CNCCO3)n2)cn1 | 711,500,490 | GMCYNJMIAQWNNA-AWEZNQCLSA-N | 274.324 | 1.583 | 0 | 10 | CDAE | null | Cc1cc(C)c(-c2noc([C@]3(C)CNCCO3)n2)cn1 | true | CC1CCC(C2CCC(C3(C)CCCCC3)C2)C(C)C1 | c1cncc(-c2noc(C3CNCCO3)n2)c1 | 274.324 | 73.1767 | 1.58344 | 6 | 1 |
CC(C)S[C@@H]1CCN([C@]2(C(=O)O)CNCC2(C)C)C1 | 2,346,325,122 | DOFWSRAPZSHUCB-RISCZKNCSA-N | 286.441 | 1.655 | 0 | 10 | CDAE | null | CC(C)S[C@@H]1CCN([C@]2(C(=O)O)CNCC2(C)C)C1 | true | CC(C)CC1CCC(C2(C(C)C)CCCC2(C)C)C1 | C1CCN(C2CCNC2)C1 | 286.441 | 79.7225 | 1.6551 | 4 | 2 |
CN(C[C@@H]1CC12CCCC2)C(=O)[C@H]1CCNC[C@@H]1F | 2,108,301,967 | XGQFUKSJXCFRPJ-AVGNSLFASA-N | 268.376 | 1.973 | 0 | 10 | CDAE | null | CN(C[C@@H]1CC12CCCC2)C(=O)[C@H]1CCNC[C@@H]1F | true | CC(CC1CC12CCCC2)C(C)C1CCCCC1C | O=C(NCC1CC12CCCC2)C1CCNCC1 | 268.376 | 72.5177 | 1.9727 | 2 | 1 |
CCc1cnnc([C@]2(OCCN)CCN(C)C[C@H]2C)c1 | 2,293,882,147 | PRVWQVTTZPQCSV-DOMZBBRYSA-N | 278.4 | 1.181 | 0 | 10 | CDAE | null | CCc1cnnc([C@]2(OCCN)CCN(C)C[C@H]2C)c1 | true | CCCCC1(C2CCCC(CC)C2)CCC(C)CC1C | c1cnnc(C2CCNCC2)c1 | 278.4 | 79.3724 | 1.1812 | 5 | 1 |
C[C@H]([C@@H]1CC1(C)C)N(C)C(=O)N(C)OCC(=O)O | 2,029,279,668 | SEXYTZBOUYPYDQ-BDAKNGLRSA-N | 258.318 | 1.421 | 0 | 10 | CDAE | null | C[C@H]([C@@H]1CC1(C)C)N(C)C(=O)N(C)OCC(=O)O | true | CC(C)CCC(C)C(C)C(C)C(C)C1CC1(C)C | C1CC1 | 258.318 | 65.8598 | 1.4208 | 3 | 1 |
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