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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CC(C)CC[C@H](N)C(=O)N1CCC[C@]1(C)C(=O)O | 707,776,164 | MQGDVPAMWPLDAI-GXFFZTMASA-N | 256.346 | 1.216 | 0 | 10 | CDAE | null | CC(C)CC[C@H](N)C(=O)N1CCC[C@]1(C)C(=O)O | true | CC(C)CCC(C)C(C)C1CCCC1(C)C(C)C | C1CCNC1 | 256.346 | 69.0352 | 1.2156 | 3 | 2 |
C[C@H](CCCC(=O)O)N1C[C@@H](N)C[C@@]12CCCOC2 | 2,340,477,400 | ORBZZRFLLBOZPT-MBNYWOFBSA-N | 270.373 | 1.212 | 0 | 10 | CDAE | null | C[C@H](CCCC(=O)O)N1C[C@@H](N)C[C@@]12CCCOC2 | true | CC(C)CCCC(C)C1CC(C)CC12CCCCC2 | C1CNC2(C1)CCCOC2 | 270.373 | 73.0312 | 1.212 | 4 | 2 |
C[C@H](N)[C@H](c1ccc(F)cc1)N1C[C@H](O)C(F)(F)C1 | 2,095,746,329 | UDBOOBIYYTVGMS-KPXOXKRLSA-N | 274.286 | 1.526 | 0 | 10 | CDAE | null | C[C@H](N)[C@H](c1ccc(F)cc1)N1C[C@H](O)C(F)(F)C1 | true | CC1CCC(C(C(C)C)C2CC(C)C(C)(C)C2)CC1 | c1ccc(CN2CCCC2)cc1 | 274.286 | 65.3172 | 1.5258 | 3 | 2 |
COC[C@@H](C)NC(=S)NCC[C@@H]1OCC[C@@H]1C | 1,918,226,983 | GTRMVJZOMAJODN-AXFHLTTASA-N | 260.403 | 1.301 | 0 | 10 | CDAE | null | COC[C@@H](C)NC(=S)NCC[C@@H]1OCC[C@@H]1C | true | CCCC(C)CC(C)CCCC1CCCC1C | C1CCOC1 | 260.403 | 73.2124 | 1.3005 | 3 | 2 |
C[C@H](NC(=O)[C@]1(N)CCCC12CC2)c1ccns1 | 2,219,782,153 | CHIZYTWBPFILMG-TVQRCGJNSA-N | 265.382 | 1.982 | 0 | 10 | CDAE | null | C[C@H](NC(=O)[C@]1(N)CCCC12CC2)c1ccns1 | true | CC(CC(C)C1(C)CCCC12CC2)C1CCCC1 | O=C(NCc1ccns1)C1CCCC12CC2 | 265.382 | 71.1081 | 1.9819 | 4 | 2 |
CC[C@H](C)[C@H](C[S@](=O)CC(=O)N(CC)CC)NC | 302,318,742 | LFTAKKYRMCLKDH-PZROIBLQSA-N | 276.446 | 1.238 | 0 | 10 | CDAE | null | CC[C@H](C)[C@H](C[S@](=O)CC(=O)N(CC)CC)NC | true | CCC(C)C(CC)CC(C)CC(C)C(CC)CC | 276.446 | 78.1071 | 1.2376 | 3 | 1 | |
COCC(CCN1CC[C@H](N2CC=CC2)C1)COC | 2,130,980,048 | SZNUYNKUUGPHOP-HNNXBMFYSA-N | 268.401 | 1.232 | 0 | 10 | CDAE | null | COCC(CCN1CC[C@H](N2CC=CC2)C1)COC | true | CCCC(CCC)CCC1CCC(C2CCCC2)C1 | C1=CCN(C2CCNC2)C1 | 268.401 | 77.417 | 1.2316 | 4 | 0 |
O=C(CSCc1cccs1)NC[C@@H]1NC[C@@H]2C[C@H]21 | 2,078,324,158 | OVYSYZCOAPICJR-WCQGTBRESA-N | 282.434 | 1.705 | 0 | 10 | CDAE | null | O=C(CSCc1cccs1)NC[C@@H]1NC[C@@H]2C[C@H]21 | true | CC(CCCC1CCCC1)CCC1CCC2CC12 | O=C(CSCc1cccs1)NCC1NCC2CC21 | 282.434 | 76.8784 | 1.7054 | 4 | 2 |
CCN(Cc1ccccc1C)C(=O)[C@@H]1[C@H]2CN[C@@H]1C2 | 2,333,040,099 | TWPIHOZZBQBMSG-RBSFLKMASA-N | 258.365 | 1.951 | 0 | 10 | CDAE | null | CCN(Cc1ccccc1C)C(=O)[C@@H]1[C@H]2CN[C@@H]1C2 | true | CCC(CC1CCCCC1C)C(C)C1C2CCC1C2 | O=C(NCc1ccccc1)C1C2CNC1C2 | 258.365 | 75.6577 | 1.95142 | 2 | 1 |
CCCN=c1nc2sc([C@H]3C[C@H]3OC)nc2c[nH]1 | 2,068,867,612 | GDXCSOGQSUSSSK-IONNQARKSA-N | 264.354 | 1.832 | 0 | 10 | CDAE | null | CCCN=c1nc2sc([C@H]3C[C@H]3OC)nc2c[nH]1 | true | CCCCC1CCC2CC(C3CC3CC)CC2C1 | N=c1nc2sc(C3CC3)nc2c[nH]1 | 264.354 | 70.6417 | 1.8324 | 5 | 1 |
CCC1(NC(=O)N2[C@@H](C(=O)O)CS[C@@H]2C)CCC1 | 229,524,708 | MPFNALOHYWLGTP-RKDXNWHRSA-N | 272.37 | 1.877 | 0 | 10 | CDAE | null | CCC1(NC(=O)N2[C@@H](C(=O)O)CS[C@@H]2C)CCC1 | true | CCC1(CC(C)C2C(C)CCC2C(C)C)CCC1 | O=C(NC1CCC1)N1CCSC1 | 272.37 | 70.5875 | 1.8767 | 3 | 2 |
O=C(O)[C@@H]1CN([C@@H]2CC[C@@H]3COCC[C@H]3C2)C[C@H]1F | 2,120,641,270 | RWVBNEARMCQSNY-ZOLYEBIHSA-N | 271.332 | 1.546 | 0 | 10 | CDAE | null | O=C(O)[C@@H]1CN([C@@H]2CC[C@@H]3COCC[C@H]3C2)C[C@H]1F | true | CC(C)C1CC(C2CCC3CCCCC3C2)CC1C | C1CCN(C2CCC3COCCC3C2)C1 | 271.332 | 67.6498 | 1.5461 | 3 | 1 |
CCN[C@H](CN1C[C@H]2CN(C)C[C@@H]2C1)C1CC2(CC2)C1 | 2,203,488,114 | WOCSWFNITZJHCA-BZUAXINKSA-N | 277.456 | 1.648 | 0 | 10 | CDAE | null | CCN[C@H](CN1C[C@H]2CN(C)C[C@@H]2C1)C1CC2(CC2)C1 | true | CCCC(CC1CC2CC(C)CC2C1)C1CC2(CC2)C1 | C(CN1CC2CNCC2C1)C1CC2(CC2)C1 | 277.456 | 82.7727 | 1.6481 | 3 | 1 |
CN(C)CCNC(=O)c1ccc([C@@H]2CCCOC2)cc1 | 356,675,123 | RQRURIWXSUABKP-OAHLLOKOSA-N | 276.38 | 1.872 | 0 | 10 | CDAE | null | CN(C)CCNC(=O)c1ccc([C@@H]2CCCOC2)cc1 | true | CC(C)CCCC(C)C1CCC(C2CCCCC2)CC1 | c1ccc(C2CCCOC2)cc1 | 276.38 | 80.1232 | 1.872 | 3 | 1 |
CCc1ncc(CN[C@@]2(C(=O)O)CCO[C@@H]2C)s1 | 2,323,245,879 | RKYAKMVRSXTJAK-PELKAZGASA-N | 270.354 | 1.427 | 0 | 10 | CDAE | null | CCc1ncc(CN[C@@]2(C(=O)O)CCO[C@@H]2C)s1 | true | CCC1CCC(CCC2(C(C)C)CCCC2C)C1 | c1ncc(CNC2CCOC2)s1 | 270.354 | 68.7295 | 1.4273 | 5 | 2 |
C[C@H]1OC2(C(=O)O)CC1(NC(=O)OCC(F)(F)F)C2 | 2,266,030,409 | VKULYQZVYWDJAY-RORPDPNFSA-N | 283.202 | 1.05 | 0 | 10 | CDAE | null | C[C@H]1OC2(C(=O)O)CC1(NC(=O)OCC(F)(F)F)C2 | true | CC(CCC(C)(C)C)CC12CC(C(C)C)(CC1C)C2 | C1OC2CC1C2 | 283.202 | 53.4175 | 1.0496 | 4 | 2 |
CC(C)(O)C1CCN(C(=O)[C@@]2(N)CC2(C)C)CC1 | 1,973,120,871 | FCHBJQIEFXKWCZ-AWEZNQCLSA-N | 254.374 | 1.123 | 0 | 10 | CDAE | null | CC(C)(O)C1CCN(C(=O)[C@@]2(N)CC2(C)C)CC1 | true | CC(C1CCC(C(C)(C)C)CC1)C1(C)CC1(C)C | O=C(C1CC1)N1CCCCC1 | 254.374 | 70.9182 | 1.1233 | 3 | 2 |
C[C@@H]1CN(CCO[C@@H]2CC2(F)F)CC[C@@H]1N(C)C | 2,075,266,130 | HSAPKXYUNSVXQO-GRYCIOLGSA-N | 262.344 | 1.683 | 0 | 10 | CDAE | null | C[C@@H]1CN(CCO[C@@H]2CC2(F)F)CC[C@@H]1N(C)C | true | CC(C)C1CCC(CCCC2CC2(C)C)CC1C | C1CCN(CCOC2CC2)CC1 | 262.344 | 67 | 1.6826 | 3 | 0 |
CN(C[C@@H]1OCC[C@@H]1F)C(=O)CC[C@H]1CCCC[C@@H]1N | 2,179,106,161 | ZAYFCHYUAVSUOE-RFGFWPKPSA-N | 286.391 | 1.87 | 0 | 10 | CDAE | null | CN(C[C@@H]1OCC[C@@H]1F)C(=O)CC[C@H]1CCCC[C@@H]1N | true | CC(CCC1CCCCC1C)C(C)CC1CCCC1C | O=C(CCC1CCCCC1)NCC1CCCO1 | 286.391 | 76.0574 | 1.8695 | 3 | 1 |
CC[C@H]1CC[C@@H](CNC(=O)c2ncccc2F)O1 | 2,081,665,980 | GQVLTIPUMABNTB-UWVGGRQHSA-N | 252.289 | 1.908 | 0 | 10 | CDAE | null | CC[C@H]1CC[C@@H](CNC(=O)c2ncccc2F)O1 | true | CCC1CCC(CCC(C)C2CCCCC2C)C1 | O=C(NCC1CCCO1)c1ccccn1 | 252.289 | 64.7142 | 1.9081 | 3 | 1 |
CC(C)(C)S(=O)(=O)CCN1[C@H]2CCC[C@H]1CC(N)C2 | 1,970,628,015 | FXYJMIWETFLOKB-STQMWFEESA-N | 288.457 | 1.544 | 0 | 10 | CDAE | null | CC(C)(C)S(=O)(=O)CCN1[C@H]2CCC[C@H]1CC(N)C2 | true | CC1CC2CCCC(C1)C2CCC(C)(C)C(C)(C)C | C1CC2CCCC(C1)N2 | 288.457 | 78.8822 | 1.5439 | 4 | 1 |
CC[C@@H]1CN[C@H](C(=O)C[C@H](C)CS(C)(=O)=O)C1 | 1,905,885,401 | HLRILSFPOIUWSP-DCAQKATOSA-N | 261.387 | 1.014 | 0 | 10 | CDAE | null | CC[C@@H]1CN[C@H](C(=O)C[C@H](C)CS(C)(=O)=O)C1 | true | CCC1CCC(C(C)CC(C)CC(C)(C)C)C1 | C1CCNC1 | 261.387 | 68.6875 | 1.0144 | 4 | 1 |
CC[C@](CO)(CN1CCCN(CCO)CC1)C(C)C | 2,134,055,561 | FZSHMIPRSSUPJN-OAHLLOKOSA-N | 272.433 | 1.031 | 0 | 10 | CDAE | null | CC[C@](CO)(CN1CCCN(CCO)CC1)C(C)C | true | CCCC1CCCC(CC(CC)(CC)C(C)C)CC1 | C1CNCCNC1 | 272.433 | 79.2306 | 1.0311 | 4 | 2 |
C1COC[C@]2(C1)C[C@@H]2CN[C@H]1CCNC2(CC2)C1 | 2,077,423,345 | NIMNWZSKPSAOGN-RDBSUJKOSA-N | 250.386 | 1.677 | 0 | 10 | CDAE | null | C1COC[C@]2(C1)C[C@@H]2CN[C@H]1CCNC2(CC2)C1 | true | C1CCC2(CC1)CC2CCC1CCCC2(CC2)C1 | C1COCC2(C1)CC2CNC1CCNC2(CC2)C1 | 250.386 | 71.5854 | 1.6773 | 3 | 2 |
CN[C@@H](Cc1ccccc1F)[C@H]1C[C@H](S(C)(=O)=O)C1 | 2,269,874,408 | QLPAIQUGDSMXBY-OBJOEFQTSA-N | 285.384 | 1.779 | 0 | 10 | CDAE | null | CN[C@@H](Cc1ccccc1F)[C@H]1C[C@H](S(C)(=O)=O)C1 | true | CCC(CC1CCCCC1C)C1CC(C(C)(C)C)C1 | c1ccc(CCC2CCC2)cc1 | 285.384 | 74.3075 | 1.7794 | 3 | 1 |
COc1ccc(CN2CC[C@@H](N(C)C)C2)cc1CN | 87,826,028 | HGLHGSXEVGSPAM-CQSZACIVSA-N | 263.385 | 1.29 | 0 | 10 | CDAE | null | COc1ccc(CN2CC[C@@H](N(C)C)C2)cc1CN | true | CCC1CCC(CC2CCC(C(C)C)C2)CC1CC | c1ccc(CN2CCCC2)cc1 | 263.385 | 78.2544 | 1.2898 | 4 | 1 |
CCCOCCC[C@@H](OCC(=O)O)[C@@]1(OC)CCOC1 | 2,291,209,434 | FLTYWDRJDMHDIC-TZMCWYRMSA-N | 290.356 | 1.469 | 0 | 10 | CDAE | null | CCCOCCC[C@@H](OCC(=O)O)[C@@]1(OC)CCOC1 | true | CCCCCCCC(CCC(C)C)C1(CC)CCCC1 | C1CCOC1 | 290.356 | 72.8958 | 1.4685 | 5 | 1 |
CN(C(=O)CCCCO)[C@@H]1C[C@H]2[C@@H]1[C@H]1CC[C@H]2O1 | 2,068,455,123 | DQNRLTXKKXZYJE-SKENRDBWSA-N | 253.342 | 1.173 | 0 | 10 | CDAE | null | CN(C(=O)CCCCO)[C@@H]1C[C@H]2[C@@H]1[C@H]1CC[C@H]2O1 | true | CCCCCC(C)C(C)C1CC2C3CCC(C3)C21 | C1CC2OC1C1CCC21 | 253.342 | 66.9868 | 1.1733 | 3 | 1 |
CC[C@@H](CSC)N(C)CCOCCC(=N)NO | 395,513,537 | QZAUIVGZTAATJV-JTQLQIEISA-N | 263.407 | 1.423 | 0 | 10 | CDAE | null | CC[C@@H](CSC)N(C)CCOCCC(=N)NO | true | CCCC(CC)C(C)CCCCCC(C)CC | 263.407 | 73.1759 | 1.42257 | 5 | 3 | |
O=C(COCC1CCNCC1)OC[C@H]1CC2CC1C2 | 2,229,880,062 | FBKABHCBDQKMBZ-JXQTWKCFSA-N | 267.369 | 1.592 | 0 | 10 | CDAE | null | O=C(COCC1CCNCC1)OC[C@H]1CC2CC1C2 | true | CC(CCCC1CCCCC1)CCC1CC2CC1C2 | O=C(COCC1CCNCC1)OCC1CC2CC1C2 | 267.369 | 71.6927 | 1.5919 | 4 | 1 |
CS(=O)(=O)C1([C@@H](O)Cc2cc(F)ccc2Cl)CC1 | 2,048,927,357 | OFLLPVCOZBFBHZ-NSHDSACASA-N | 292.759 | 1.96 | 0 | 10 | CDAE | null | CS(=O)(=O)C1([C@@H](O)Cc2cc(F)ccc2Cl)CC1 | true | CC1CCC(C)C(CC(C)C2(C(C)(C)C)CC2)C1 | c1ccc(CCC2CC2)cc1 | 292.759 | 67.9296 | 1.9597 | 3 | 1 |
Cc1cc([C@@H]2CCCN2CCOC(C)(C)CN)no1 | 2,278,367,174 | XXBUTDXTANJABG-ZDUSSCGKSA-N | 267.373 | 1.874 | 0 | 10 | CDAE | null | Cc1cc([C@@H]2CCCN2CCOC(C)(C)CN)no1 | true | CCC(C)(C)CCCC1CCCC1C1CCC(C)C1 | c1cc(C2CCCN2)no1 | 267.373 | 73.8734 | 1.87382 | 5 | 1 |
Cc1cncc(C(=O)N2CCS[C@H](CCO)C2)c1 | 720,081,033 | BVMJWEJZEZYYDD-GFCCVEGCSA-N | 266.366 | 1.33 | 0 | 10 | CDAE | null | Cc1cncc(C(=O)N2CCS[C@H](CCO)C2)c1 | true | CCCC1CCCC(C(C)C2CCCC(C)C2)C1 | O=C(c1cccnc1)N1CCSCC1 | 266.366 | 72.8263 | 1.33002 | 4 | 1 |
O=C(CCNCCO)N1CCCC2(CCC2)CC1 | 2,319,810,463 | PPKUBDMFKGDYBC-UHFFFAOYSA-N | 254.374 | 1.141 | 0 | 10 | CDAE | null | O=C(CCNCCO)N1CCCC2(CCC2)CC1 | true | CCCCCCC(C)C1CCCC2(CCC2)CC1 | C1CNCCC2(C1)CCC2 | 254.374 | 71.2875 | 1.1412 | 3 | 2 |
COc1c(C=O)cc(OC(F)(F)F)cc1C(N)=O | 2,060,265,440 | MTFJZVZEHDESKR-UHFFFAOYSA-N | 263.171 | 1.505 | 0 | 10 | CDAE | null | COc1c(C=O)cc(OC(F)(F)F)cc1C(N)=O | true | CCC1CC(CC(C)(C)C)CC(C(C)C)C1CC | c1ccccc1 | 263.171 | 53.5824 | 1.5052 | 4 | 1 |
C[C@H]1CCCN(C(=O)NC[C@@H]2C[C@@H]3CC[C@H]2N3)C1 | 2,309,721,903 | ZEJQMPUYMYGDBH-ZDEQEGDKSA-N | 251.374 | 1.568 | 0 | 10 | CDAE | null | C[C@H]1CCCN(C(=O)NC[C@@H]2C[C@@H]3CC[C@H]2N3)C1 | true | CC1CCCC(C(C)CCC2CC3CCC2C3)C1 | O=C(NCC1CC2CCC1N2)N1CCCCC1 | 251.374 | 71.4224 | 1.5684 | 2 | 2 |
CC[C@H](C)[C@H](NC(=O)[C@@](C)(N)CC(C)C)C(=O)O | 2,257,662,974 | ROZOOXZNJWQXRM-KWBADKCTSA-N | 258.362 | 1.365 | 0 | 10 | CDAE | null | CC[C@H](C)[C@H](NC(=O)[C@@](C)(N)CC(C)C)C(=O)O | true | CCC(C)C(CC(C)C(C)(C)CC(C)C)C(C)C | 258.362 | 71.0689 | 1.3654 | 3 | 3 | |
Cc1cn(C)c([C@]2(O)CCCN[C@@H]2C(F)(F)F)n1 | 2,320,952,625 | PCUOSTBRJIWGGJ-WPRPVWTQSA-N | 263.263 | 1.23 | 0 | 10 | CDAE | null | Cc1cn(C)c([C@]2(O)CCCN[C@@H]2C(F)(F)F)n1 | true | CC1CC(C)C(C2(C)CCCCC2C(C)(C)C)C1 | c1c[nH]c(C2CCCNC2)n1 | 263.263 | 58.9215 | 1.23042 | 4 | 2 |
Cc1nscc1[C@@H](N)CN(C)[C@H](C)c1cn(C)cn1 | 2,094,601,644 | LAPWWSBJPDUVTL-PWSUYJOCSA-N | 279.413 | 1.878 | 0 | 10 | CDAE | null | Cc1nscc1[C@@H](N)CN(C)[C@H](C)c1cn(C)cn1 | true | CC1CCC(C(C)C(C)CC(C)C2CCCC2C)C1 | c1nc(CNCCc2cnsc2)c[nH]1 | 279.413 | 78.0324 | 1.87782 | 6 | 1 |
CC1(C)C(=O)N(C[C@H](O)CC(N)=S)c2ccccc21 | 2,139,764,029 | MVXPEHQZSXQTIC-SECBINFHSA-N | 278.377 | 1.348 | 0 | 10 | CDAE | null | CC1(C)C(=O)N(C[C@H](O)CC(N)=S)c2ccccc21 | true | CC(C)CC(C)CC1C2CCCCC2C(C)(C)C1C | O=C1Cc2ccccc2N1 | 278.377 | 79.2302 | 1.3479 | 3 | 2 |
CCOC(=O)[C@@H](CC)N1CCC[C@H]1CC(N)=S | 2,213,507,679 | LLLXRAUMXSPPSG-VHSXEESVSA-N | 258.387 | 1.469 | 0 | 10 | CDAE | null | CCOC(=O)[C@@H](CC)N1CCC[C@H]1CC(N)=S | true | CCCC(C)C(CC)C1CCCC1CC(C)C | C1CCNC1 | 258.387 | 71.8424 | 1.4687 | 4 | 1 |
COCCn1nccc1[C@@H](NN)[C@H]1CCOC(C)(C)C1 | 2,161,600,942 | DMZXSPQVXXFQQP-AAEUAGOBSA-N | 282.388 | 1.239 | 0 | 10 | CDAE | null | COCCn1nccc1[C@@H](NN)[C@H]1CCOC(C)(C)C1 | true | CCCCC1CCCC1C(CC)C1CCCC(C)(C)C1 | c1cc(CC2CCOCC2)[nH]n1 | 282.388 | 76.9221 | 1.2391 | 6 | 2 |
CC1(C)CCO[C@H](CNC(=O)C2C[C@H]3CNC[C@@H]3C2)C1 | 2,280,268,203 | NBQVBKIEXYAAON-IHRRRGAJSA-N | 280.412 | 1.553 | 0 | 10 | CDAE | null | CC1(C)CCO[C@H](CNC(=O)C2C[C@H]3CNC[C@@H]3C2)C1 | true | CC(CCC1CCCC(C)(C)C1)C1CC2CCCC2C1 | O=C(NCC1CCCCO1)C1CC2CNCC2C1 | 280.412 | 78.3384 | 1.5534 | 3 | 2 |
NCCO[C@@H](c1cccnc1N)C1([C@H]2CCCO2)CC1 | 2,294,319,866 | HCOVLGQBNVLZTB-OLZOCXBDSA-N | 277.368 | 1.639 | 0 | 10 | CDAE | null | NCCO[C@@H](c1cccnc1N)C1([C@H]2CCCO2)CC1 | true | CCCCC(C1CCCCC1C)C1(C2CCCC2)CC1 | c1cncc(CC2(C3CCCO3)CC2)c1 | 277.368 | 77.0378 | 1.6394 | 5 | 2 |
Cc1nc2cnccc2c(=N[C@H]2C[C@H]2C2CCN(C)CC2)[nH]1 | 585,510,037 | BULMUWWQPBBQBT-GJZGRUSLSA-N | 297.406 | 1.897 | 0 | 10 | CDAE | null | Cc1nc2cnccc2c(=N[C@H]2C[C@H]2C2CCN(C)CC2)[nH]1 | true | CC1CCC(C2CC2CC2CC(C)CC3CCCCC32)CC1 | c1cc2c(=NC3CC3C3CCNCC3)[nH]cnc2cn1 | 297.406 | 86.3047 | 1.89732 | 4 | 1 |
NCCO[C@]1(c2ccc3cncn3c2)[C@H]2C[C@@H]2[C@H]2C[C@H]21 | 2,294,227,487 | NDFHUVMDONCSAS-SUJAAXHWSA-N | 269.348 | 1.791 | 0 | 10 | CDAE | null | NCCO[C@@]1(c2ccc3cncn3c2)[C@@H]2C[C@@H]2[C@H]2C[C@@H]21 | false | CCCCC1(C2CCC3CCCC3C2)C2CC2C2CC21 | c1cc2cncn2cc1C1C2CC2C2CC21 | 269.348 | 75.0704 | 1.7907 | 4 | 1 |
CCC[C@H](C(=O)OCC)[C@]1(N)[C@H]2COC[C@@H]1C[C@H](N)C2 | 2,285,905,015 | XNHGALNMPGZVEJ-OKWIKPQFSA-N | 284.4 | 1.047 | 0 | 10 | CDAE | null | CCC[C@H](C(=O)OCC)[C@@]1(N)[C@@H]2COC[C@H]1C[C@@H](N)C2 | false | CCCC(C)C(CCC)C1(C)C2CCCC1CC(C)C2 | C1CC2COCC(C1)C2 | 284.4 | 76.9578 | 1.047 | 5 | 2 |
CC(C)[C@](C)(O)CN[C@](C)(C(=O)O)[C@@H]1CC1(C)C | 2,324,956,696 | UWUCIEDIMITFKC-HONMWMINSA-N | 257.374 | 1.872 | 0 | 10 | CDAE | null | CC(C)[C@](C)(O)CN[C@](C)(C(=O)O)[C@@H]1CC1(C)C | true | CC(C)C(C)(C)CCC(C)(C(C)C)C1CC1(C)C | C1CC1 | 257.374 | 71.3933 | 1.8724 | 3 | 3 |
CC[C@@H]1CC[C@@H](CN)[C@@H](N(C)CC2(CO)CC2)C1 | 1,915,540,566 | QUHWPOSLXKROMB-RDBSUJKOSA-N | 254.418 | 1.844 | 0 | 10 | CDAE | null | CC[C@@H]1CC[C@@H](CN)[C@@H](N(C)CC2(CO)CC2)C1 | true | CCC1CCC(CC)C(C(C)CC2(CC)CC2)C1 | C1CCC(NCC2CC2)CC1 | 254.418 | 75.3472 | 1.8443 | 3 | 2 |
C[C@@H]1CC(N(C)C2CCN(CCN)CC2)C[C@@H](C)O1 | 1,918,007,775 | WDEXWJONFCCZJP-CHWSQXEVSA-N | 269.433 | 1.297 | 0 | 10 | CDAE | null | C[C@@H]1CC(N(C)C2CCN(CCN)CC2)C[C@@H](C)O1 | true | CCCC1CCC(C(C)C2CC(C)CC(C)C2)CC1 | C1CC(NC2CCOCC2)CCN1 | 269.433 | 79.3104 | 1.2973 | 4 | 1 |
CC[C@@H]1CCCCC[C@]1(N[C@@H](CO)COC)C(=O)O | 2,345,747,833 | HDHSQJVAMZSOBW-MBNYWOFBSA-N | 273.373 | 1.397 | 0 | 10 | CDAE | null | CC[C@@H]1CCCCC[C@]1(N[C@@H](CO)COC)C(=O)O | true | CCCC(CC)CC1(C(C)C)CCCCCC1CC | C1CCCCCC1 | 273.373 | 73.1183 | 1.397 | 4 | 3 |
CN(C)[C@H]1CCCN(C(=O)NC[C@]2(C)CCCCO2)C1 | 927,193,961 | JCRHAQSSIUIAJU-ZFWWWQNUSA-N | 283.416 | 1.681 | 0 | 10 | CDAE | null | CN(C)[C@H]1CCCN(C(=O)NC[C@]2(C)CCCCO2)C1 | true | CC(C)C1CCCC(C(C)CCC2(C)CCCCC2)C1 | O=C(NCC1CCCCO1)N1CCCCC1 | 283.416 | 79.8887 | 1.6812 | 3 | 1 |
CC[C@@H]1CN(C)CCCN1C[C@@H]1NC[C@H]2CCC[C@H]21 | 300,537,766 | CKSPDCAKPFEDAR-FPCVCCKLSA-N | 265.445 | 1.791 | 0 | 10 | CDAE | null | CC[C@@H]1CN(C)CCCN1C[C@@H]1NC[C@H]2CCC[C@H]21 | true | CCC1CC(C)CCCC1CC1CCC2CCCC21 | C1CC2CNC(CN3CCCNCC3)C2C1 | 265.445 | 80.3877 | 1.7906 | 3 | 1 |
NN[C@H](C[C@H]1CCCCO1)c1cn(C(F)F)cn1 | 2,257,298,149 | IARNDROJLOQXEP-RKDXNWHRSA-N | 260.288 | 1.742 | 0 | 10 | CDAE | null | NN[C@H](C[C@H]1CCCCO1)c1cn(C(F)F)cn1 | true | CCC(CC1CCCCC1)C1CCC(C(C)C)C1 | c1nc(CCC2CCCCO2)c[nH]1 | 260.288 | 61.7521 | 1.7418 | 5 | 2 |
CN[C@@H]1CC[C@H](C)C[C@@H]1CN1CCC[C@@H](O)[C@@H]1C | 384,745,632 | MXDIXZUWTSINGL-VQJWOFKYSA-N | 254.418 | 1.856 | 0 | 10 | CDAE | null | CN[C@@H]1CC[C@H](C)C[C@@H]1CN1CCC[C@@H](O)[C@@H]1C | true | CCC1CCC(C)CC1CC1CCCC(C)C1C | C1CCC(CN2CCCCC2)CC1 | 254.418 | 75.6285 | 1.8558 | 3 | 2 |
CN[C@H](c1cc(OC)n(C)n1)c1nc(C)ccc1F | 2,229,641,885 | RKKBWMHDMWNAJK-CYBMUJFWSA-N | 264.304 | 1.58 | 0 | 10 | CDAE | null | CN[C@H](c1cc(OC)n(C)n1)c1nc(C)ccc1F | true | CCC1CC(C(CC)C2CC(C)CCC2C)CC1C | c1ccc(Cc2cc[nH]n2)nc1 | 264.304 | 69.5947 | 1.58002 | 5 | 1 |
CC(C)NCCS(=O)(=O)N1CC[C@@H](C(C)C)C1 | 160,626,899 | ZUOUYUVGVUOKDZ-GFCCVEGCSA-N | 262.419 | 1.292 | 0 | 10 | CDAE | null | CC(C)NCCS(=O)(=O)N1CC[C@@H](C(C)C)C1 | true | CC(C)CCCC(C)(C)C1CCC(C(C)C)C1 | C1CCNC1 | 262.419 | 71.4435 | 1.2921 | 3 | 1 |
CN(C)C[C@H](N)c1noc([C@@H]2CCC[C@@H](F)C2)n1 | 2,034,892,895 | WUBYVYGARIADPP-BBBLOLIVSA-N | 256.325 | 1.627 | 0 | 10 | CDAE | null | CN(C)C[C@H](N)c1noc([C@@H]2CCC[C@@H](F)C2)n1 | true | CC(C)CC(C)C1CCC(C2CCCC(C)C2)C1 | c1noc(C2CCCCC2)n1 | 256.325 | 65.8854 | 1.6267 | 5 | 1 |
COC[C@@H]1CNCCN1[C@H]1CCO[C@H](C(C)(C)C)C1 | 2,088,494,276 | NSHDATSMQRBTHF-IHRRRGAJSA-N | 270.417 | 1.5 | 0 | 10 | CDAE | null | COC[C@@H]1CNCCN1[C@H]1CCO[C@H](C(C)(C)C)C1 | true | CCCC1CCCCC1C1CCCC(C(C)(C)C)C1 | C1CN(C2CCOCC2)CCN1 | 270.417 | 77.4567 | 1.5003 | 4 | 1 |
O=C(NCCCc1cnoc1)[C@H]1NC[C@@H]2CCC[C@H]12 | 2,328,750,948 | ISDLNIVHJUAYJS-AVGNSLFASA-N | 263.341 | 1.112 | 0 | 10 | CDAE | null | O=C(NCCCc1cnoc1)[C@H]1NC[C@@H]2CCC[C@@H]21 | false | CC(CCCCC1CCCC1)C1CCC2CCCC21 | O=C(NCCCc1cnoc1)C1NCC2CCCC21 | 263.341 | 70.4554 | 1.1115 | 4 | 2 |
CCc1nc(O)cc(N2CCC[C@H](C)[C@@H]2CCN)n1 | 404,333,113 | ZVDQQDAYVYMZNJ-QWRGUYRKSA-N | 264.373 | 1.698 | 0 | 10 | CDAE | null | CCc1nc(O)cc(N2CCC[C@H](C)[C@@H]2CCN)n1 | true | CCCC1C(C)CCCC1C1CC(C)CC(CC)C1 | c1cc(N2CCCCC2)ncn1 | 264.373 | 76.2782 | 1.6983 | 5 | 2 |
C[C@@H]1CCCC[C@]1(NS(=O)(=O)C(F)F)C(=O)O | 41,038,286 | ARPGMQDIYABAIM-HZGVNTEJSA-N | 271.285 | 1.162 | 0 | 10 | CDAE | null | C[C@@H]1CCCC[C@]1(NS(=O)(=O)C(F)F)C(=O)O | true | CC(C)C(C)(C)CC1(C(C)C)CCCCC1C | C1CCCCC1 | 271.285 | 56.0583 | 1.1619 | 3 | 2 |
NC1CCC2(CC1)CC(OC[C@@H]1OC[C@H]3CCO[C@@H]13)C2 | 2,176,015,779 | NFYCXXJVQUBWKY-YGTBVCMYSA-N | 281.396 | 1.857 | 0 | 10 | CDAE | null | NC1CCC2(CC1)CC(OC[C@@H]1OC[C@H]3CCO[C@H]31)C2 | false | CC1CCC2(CC1)CC(CCC1CCC3CCCC31)C2 | C1CCC2(CC1)CC(OCC1OCC3CCOC31)C2 | 281.396 | 75.4374 | 1.857 | 4 | 1 |
Cc1nccc(CCC(=O)N(C)OCC(F)(F)F)n1 | 863,846,194 | QMOHUWDYNZHOCS-UHFFFAOYSA-N | 277.246 | 1.67 | 0 | 10 | CDAE | null | Cc1nccc(CCC(=O)N(C)OCC(F)(F)F)n1 | true | CC1CCCC(CCC(C)C(C)CCC(C)(C)C)C1 | c1cncnc1 | 277.246 | 59.867 | 1.66992 | 4 | 0 |
CC(C)(C)NC[C@H](O)CN1CCCC[C@@H]1C1CC1 | 2,051,704,955 | MDEQHLHWCROHLT-UONOGXRCSA-N | 254.418 | 2 | 0 | 10 | CDAE | null | CC(C)(C)NC[C@H](O)CN1CCCC[C@@H]1C1CC1 | true | CC(CCC(C)(C)C)CC1CCCCC1C1CC1 | C1CCC(C2CC2)NC1 | 254.418 | 75.6985 | 1.9999 | 3 | 2 |
COC(=O)c1cn[nH]c(=NC[C@@]2(C)C=CCCC2)c1 | 2,342,230,048 | NDZZAZCIPGQYSL-AWEZNQCLSA-N | 261.325 | 1.843 | 0 | 10 | CDAE | null | COC(=O)c1cn[nH]c(=NC[C@@]2(C)C=CCCC2)c1 | true | CCC(C)C1CCCC(CCC2(C)CCCCC2)C1 | C1=CC(CN=c2cccn[nH]2)CCC1 | 261.325 | 71.4552 | 1.8434 | 4 | 1 |
CC1(C)CO[C@H](CN2CC[C@@H]3[C@@H]2C[C@@]3(C)O)CO1 | 2,218,459,758 | JHZBSNZRLDPGDN-NRWUCQMLSA-N | 255.358 | 1.026 | 0 | 10 | CDAE | null | CC1(C)CO[C@H](CN2CC[C@@H]3[C@@H]2C[C@@]3(C)O)CO1 | true | CC1(C)CCC(CC2CCC3C2CC3(C)C)CC1 | C1COC(CN2CCC3CCC32)CO1 | 255.358 | 68.4798 | 1.0256 | 4 | 1 |
CC1(C)C[C@H](CO)CN1C(=O)[C@H]1CC[C@H](C(=O)O)C1 | 2,127,821,001 | DGSWVJGWLZJTKM-DCAQKATOSA-N | 269.341 | 1.107 | 0 | 10 | CDAE | null | CC1(C)C[C@H](CO)CN1C(=O)[C@H]1CC[C@H](C(=O)O)C1 | true | CCC1CC(C(C)C2CCC(C(C)C)C2)C(C)(C)C1 | O=C(C1CCCC1)N1CCCC1 | 269.341 | 69.4516 | 1.1067 | 3 | 2 |
CCSCC[C@@H](C)NC(=O)N1CC[C@H](C(=O)O)O1 | 2,035,831,727 | NEHXBURTMPNDNX-RKDXNWHRSA-N | 276.358 | 1.318 | 0 | 10 | CDAE | null | CCSCC[C@@H](C)NC(=O)N1CC[C@H](C(=O)O)O1 | true | CCCCCC(C)CC(C)C1CCC(C(C)C)C1 | C1CNOC1 | 276.358 | 69.4415 | 1.3182 | 4 | 2 |
CNC[C@H](N1CC(=O)N2CCCC[C@@H]2C1)C(C)(C)C | 2,129,369,370 | PLBHQDPNSITPIR-OLZOCXBDSA-N | 267.417 | 1.317 | 0 | 10 | CDAE | null | CNC[C@H](N1CC(=O)N2CCCC[C@@H]2C1)C(C)(C)C | true | CCCC(C1CC(C)C2CCCCC2C1)C(C)(C)C | O=C1CNCC2CCCCN12 | 267.417 | 78.0947 | 1.3172 | 3 | 1 |
CCN[C@H]1C[C@@H](C)CN(C(=O)c2nnn(CC)c2C)C1 | 1,923,646,961 | RKOIMUZIMZYYSD-PWSUYJOCSA-N | 279.388 | 1.067 | 0 | 10 | CDAE | null | CCN[C@H]1C[C@@H](C)CN(C(=O)c2nnn(CC)c2C)C1 | true | CCCC1CC(C)CC(C(C)C2CCC(CC)C2C)C1 | O=C(c1c[nH]nn1)N1CCCCC1 | 279.388 | 77.5822 | 1.06652 | 5 | 1 |
Cc1nccnc1CN1CCC(CN)(C(F)F)CC1 | 2,274,155,733 | YXHAYBHJARNZEM-UHFFFAOYSA-N | 270.327 | 1.591 | 0 | 10 | CDAE | null | Cc1nccnc1CN1CCC(CN)(C(F)F)CC1 | true | CCC1(C(C)C)CCC(CC2CCCCC2C)CC1 | c1cnc(CN2CCCCC2)cn1 | 270.327 | 68.7714 | 1.59102 | 4 | 1 |
CC(=O)N1C[C@H](c2cccnn2)Nc2ccccc21 | 616,692,158 | QNHITSOPLAWFGX-CYBMUJFWSA-N | 254.293 | 1.996 | 0 | 10 | CDAE | null | CC(=O)N1C[C@H](c2cccnn2)Nc2ccccc21 | true | CC(C)C1CC(C2CCCCC2)CC2CCCCC21 | c1cnnc(C2CNc3ccccc3N2)c1 | 254.293 | 72.8647 | 1.9963 | 4 | 1 |
CN=c1[nH]c(N2CCOCC2)nc2c1CC[C@@H](C)CC2 | 2,179,539,870 | IAAGKPSEXGUPNK-LLVKDONJSA-N | 276.384 | 1.292 | 0 | 10 | CDAE | null | CN=c1[nH]c(N2CCOCC2)nc2c1CC[C@@H](C)CC2 | true | CCC1CC(C2CCCCC2)CC2CCC(C)CCC12 | N=c1[nH]c(N2CCOCC2)nc2c1CCCCC2 | 276.384 | 78.9127 | 1.2917 | 4 | 1 |
CCCN[C@@H](c1cn(CCC)nn1)c1nsc(C)n1 | 2,108,007,804 | YCDQSBCAIMCRGG-NSHDSACASA-N | 280.401 | 1.937 | 0 | 10 | CDAE | null | CCCN[C@@H](c1cn(CCC)nn1)c1nsc(C)n1 | true | CCCCC(C1CCC(C)C1)C1CCC(CCC)C1 | c1nc(Cc2c[nH]nn2)ns1 | 280.401 | 75.0957 | 1.93702 | 7 | 1 |
Cc1cnn(C[C@@H](N)c2nnc([C@H]3CCOC3)s2)c1 | 2,140,014,387 | XZQKDKKYRWCPJA-VHSXEESVSA-N | 279.369 | 1.247 | 0 | 10 | CDAE | null | Cc1cnn(C[C@@H](N)c2nnc([C@H]3CCOC3)s2)c1 | true | CC1CCC(CC(C)C2CCC(C3CCCC3)C2)C1 | c1cnn(CCc2nnc(C3CCOC3)s2)c1 | 279.369 | 71.9784 | 1.24692 | 7 | 1 |
Cc1nnccc1CN(C)C[C@H](N)C[C@H]1CCCO1 | 2,274,349,630 | YQFFVUXKLBFFNR-ZIAGYGMSSA-N | 264.373 | 1.113 | 0 | 10 | CDAE | null | Cc1nnccc1CN(C)C[C@H](N)C[C@H]1CCCO1 | true | CC(CC(C)CC1CCCCC1C)CC1CCCC1 | c1cc(CNCCCC2CCCO2)cnn1 | 264.373 | 74.6694 | 1.11322 | 5 | 1 |
C[C@H]1[C@@H](C)[C@@H]1[C@H](N)C1(O)CC(NC(=O)OC(C)(C)C)C1 | 1,921,832,183 | SHGRCCJHLKMLSH-YRTAJIMZSA-N | 284.4 | 1.634 | 0 | 10 | CDAE | null | C[C@@H]1[C@H](C)[C@H]1[C@H](N)C1(O)CC(NC(=O)OC(C)(C)C)C1 | false | CC(CC1CC(C)(C(C)C2C(C)C2C)C1)CC(C)(C)C | C1CC(CC2CC2)C1 | 284.4 | 77.1349 | 1.6339 | 4 | 3 |
C/C(=C/c1ccco1)C(=O)Nc1nc(O)c2cnn(C)c2n1 | 1,461,869,763 | VEHMZRXNCNGBKU-VURMDHGXSA-N | 299.29 | 1.704 | 0 | 10 | CDAE | null | C/C(=C/c1ccco1)C(=O)Nc1nc(O)c2cnn(C)c2n1 | true | CC1CC(CC(C)C(C)CC2CCCC2)CC2C(C)CCC12 | O=C(C=Cc1ccco1)Nc1ncc2cn[nH]c2n1 | 299.29 | 78.9575 | 1.7039 | 7 | 2 |
CCC(=O)CCCOC(=O)[C@H]1[C@@H]2CC[C@H](O2)[C@H]1C(=O)OC | 837,756,659 | RYCSUWCLUDAKKU-RVMXOQNASA-N | 298.335 | 1.256 | 0 | 10 | CDAE | null | CCC(=O)CCCOC(=O)[C@@H]1[C@H](C(=O)OC)[C@@H]2CC[C@@H]1O2 | false | CCC(C)CCCCC(C)C1C2CCC(C2)C1C(C)CC | C1CC2CCC1O2 | 298.335 | 72.382 | 1.2555 | 6 | 0 |
O=C(O)[C@H]1CC[C@H](C(=O)NCc2cnc(C3CC3)o2)S1 | 2,286,190,776 | JDOMEWUJBGZIDZ-NXEZZACHSA-N | 296.348 | 1.517 | 0 | 10 | CDAE | null | O=C(O)[C@H]1CC[C@H](C(=O)NCc2cnc(C3CC3)o2)S1 | true | CC(C)C1CCC(C(C)CCC2CCC(C3CC3)C2)C1 | O=C(NCc1cnc(C2CC2)o1)C1CCCS1 | 296.348 | 72.3615 | 1.517 | 5 | 2 |
CN1CCNC[C@@H](c2ccn(-c3ccccc3)n2)C1 | 1,952,985,889 | PHXHPKGYFLKFTB-CYBMUJFWSA-N | 256.353 | 1.491 | 0 | 10 | CDAE | null | CN1CCNC[C@@H](c2ccn(-c3ccccc3)n2)C1 | true | CC1CCCCC(C2CCC(C3CCCCC3)C2)C1 | c1ccc(-n2ccc(C3CNCCNC3)n2)cc1 | 256.353 | 76.6717 | 1.4909 | 4 | 1 |
CCC(CC)N(CCO)Cc1n[nH]cc1C(=O)O | 2,047,539,327 | SXCHLJIZPBKROL-UHFFFAOYSA-N | 255.318 | 1.091 | 0 | 10 | CDAE | null | CCC(CC)N(CCO)Cc1n[nH]cc1C(=O)O | true | CCCC(CC1CCCC1C(C)C)C(CC)CC | c1cn[nH]c1 | 255.318 | 67.4128 | 1.0908 | 4 | 3 |
COCCOC1CCN(C[C@H](CN)C2CCC2)CC1 | 2,102,737,827 | DHBHAUOJIXOMGJ-AWEZNQCLSA-N | 270.417 | 1.489 | 0 | 10 | CDAE | null | COCCOC1CCN(C[C@H](CN)C2CCC2)CC1 | true | CCCCCC1CCC(CC(CC)C2CCC2)CC1 | C1CCN(CCC2CCC2)CC1 | 270.417 | 77.1754 | 1.4888 | 4 | 1 |
COc1cc(F)ccc1C(=O)N(C)c1ccnn1C | 2,225,607,888 | GHNNOBUECUDBMS-UHFFFAOYSA-N | 263.272 | 1.844 | 0 | 10 | CDAE | null | COc1cc(F)ccc1C(=O)N(C)c1ccnn1C | true | CCC1CC(C)CCC1C(C)C(C)C1CCCC1C | O=C(Nc1ccn[nH]1)c1ccccc1 | 263.272 | 68.8935 | 1.8444 | 4 | 0 |
Cc1nc(C(=O)NC[C@@H](C)N(C)C[C@@H]2CCOC2)co1 | 1,448,007,762 | RZPJPZHMVJHPEZ-PWSUYJOCSA-N | 281.356 | 1.07 | 0 | 10 | CDAE | null | Cc1nc(C(=O)NC[C@@H](C)N(C)C[C@@H]2CCOC2)co1 | true | CC1CCC(C(C)CCC(C)C(C)CC2CCCC2)C1 | O=C(NCCNCC1CCOC1)c1cocn1 | 281.356 | 74.5912 | 1.06962 | 5 | 1 |
CSCCN(CC(=O)O)C(=O)N1CC[C@@H](C)C1(C)C | 2,271,326,790 | QRCVJASYVYDPRA-SNVBAGLBSA-N | 288.413 | 1.976 | 0 | 10 | CDAE | null | CSCCN(CC(=O)O)C(=O)N1CC[C@@H](C)C1(C)C | true | CCCCC(CC(C)C)C(C)C1CCC(C)C1(C)C | C1CCNC1 | 288.413 | 77.5528 | 1.9764 | 3 | 1 |
CCN[C@@](C)(CCN1CCO[C@](C)(C(F)F)C1)C(=O)O | 698,874,593 | RAPBNCUAEJELJK-STQMWFEESA-N | 294.342 | 1.185 | 0 | 10 | CDAE | null | CCN[C@@](C)(CCN1CCO[C@](C)(C(F)F)C1)C(=O)O | true | CCCC(C)(CCC1CCCC(C)(C(C)C)C1)C(C)C | C1COCCN1 | 294.342 | 71.1355 | 1.1853 | 4 | 2 |
CCc1nc(C(=O)N2CCC(C)(COC)CC2)n[nH]1 | 2,130,784,271 | KKBSXHBWJDYKAV-UHFFFAOYSA-N | 266.345 | 1.256 | 0 | 10 | CDAE | null | CCc1nc(C(=O)N2CCC(C)(COC)CC2)n[nH]1 | true | CCCC1(C)CCC(C(C)C2CCC(CC)C2)CC1 | O=C(c1nc[nH]n1)N1CCCCC1 | 266.345 | 70.8812 | 1.2558 | 4 | 1 |
C[C@H](O)c1cccc(N2C[C@@H](C(N)=O)CC[C@@H]2C)n1 | 691,019,235 | YWGYGJNDWYVWNY-DCAQKATOSA-N | 263.341 | 1.225 | 0 | 10 | CDAE | null | C[C@H](O)c1cccc(N2C[C@@H](C(N)=O)CC[C@@H]2C)n1 | true | CC(C)C1CCCC(C2CC(C(C)C)CCC2C)C1 | c1ccc(N2CCCCC2)nc1 | 263.341 | 73.5972 | 1.2251 | 4 | 2 |
CCOC(=O)CC[C@H](O)CN[C@@H](C)CCC(F)F | 2,029,454,164 | YUZWDFKVCNLMGW-UWVGGRQHSA-N | 267.316 | 1.714 | 0 | 10 | CDAE | null | CCOC(=O)CC[C@H](O)CN[C@@H](C)CCC(F)F | true | CCCC(C)CCC(C)CCC(C)CCC(C)C | 267.316 | 64.5765 | 1.714 | 4 | 2 | |
CCC1(CC)CC(=O)N(C[C@@H](CC(=O)O)OC)C1=O | 232,108,526 | LONJMDIESRKPRL-SECBINFHSA-N | 271.313 | 1.041 | 0 | 10 | CDAE | null | CCC1(CC)CC(=O)N(C[C@@H](CC(=O)O)OC)C1=O | true | CCC(CC(C)C)CC1C(C)CC(CC)(CC)C1C | O=C1CCC(=O)N1 | 271.313 | 67.4018 | 1.0414 | 4 | 1 |
O=C(O)[C@]1(N2CC[C@@H](O)[C@H]2C2CC2)CC[C@@H]2CC[C@@H]21 | 2,347,752,749 | KRVTYKCVJORACR-GWJZTGGPSA-N | 265.353 | 1.475 | 0 | 10 | CDAE | null | O=C(O)[C@]1(N2CC[C@@H](O)[C@H]2C2CC2)CC[C@@H]2CC[C@@H]21 | true | CC1CCC(C2(C(C)C)CCC3CCC32)C1C1CC1 | C1CC(C2CC2)N(C2CCC3CCC32)C1 | 265.353 | 69.6566 | 1.475 | 3 | 2 |
CO[C@H]1CCC[C@](O)(C(=O)c2cc(C)n(C)n2)C1 | 2,086,182,259 | QASHZRJHUCNWLU-GXFFZTMASA-N | 252.314 | 1.231 | 0 | 10 | CDAE | null | CO[C@H]1CCC[C@](O)(C(=O)c2cc(C)n(C)n2)C1 | true | CCC1CCCC(C)(C(C)C2CC(C)C(C)C2)C1 | O=C(c1cc[nH]n1)C1CCCCC1 | 252.314 | 66.4903 | 1.23132 | 5 | 1 |
CO[C@@H](C)CNc1ccccc1SCC(N)=O | 385,985,195 | DFJBGRXWPSQVNG-VIFPVBQESA-N | 254.355 | 1.711 | 0 | 10 | CDAE | null | CO[C@@H](C)CNc1ccccc1SCC(N)=O | true | CCC(C)CCC1CCCCC1CCC(C)C | c1ccccc1 | 254.355 | 71.3211 | 1.7108 | 4 | 2 |
C[C@]1(C[S@@](=O)C[C@@]23CNC[C@H]2C3)CCCOC1 | 2,304,480,783 | PFKHSECTWHJWFR-IPJQOSJUSA-N | 257.399 | 1.161 | 0 | 10 | CDAE | null | C[C@]1(C[S@@](=O)C[C@@]23CNC[C@H]2C3)CCCOC1 | true | CC(CC1(C)CCCCC1)CC12CCCC1C2 | O=S(CC1CCCOC1)CC12CNCC1C2 | 257.399 | 69.4461 | 1.1613 | 3 | 1 |
COC(=O)N1CCC[C@H](C(=O)NCc2ccccc2F)C1 | 74,920,411 | YSDBXJNLVWBVKO-LBPRGKRZSA-N | 294.326 | 1.92 | 0 | 10 | CDAE | null | COC(=O)N1CCC[C@H](C(=O)NCc2ccccc2F)C1 | true | CCC(C)C1CCCC(C(C)CCC2CCCCC2C)C1 | O=C(NCc1ccccc1)C1CCCNC1 | 294.326 | 74.9487 | 1.9203 | 3 | 1 |
CC1(C)CC[C@H](C(=O)NC[C@@H]2C[C@@H]3CC[C@H]2O3)CN1 | 2,296,928,662 | WACOKJHKEKBXAL-ZDEQEGDKSA-N | 266.385 | 1.448 | 0 | 10 | CDAE | null | CC1(C)CC[C@H](C(=O)NC[C@@H]2C[C@@H]3CC[C@H]2O3)CN1 | true | CC(CCC1CC2CCC1C2)C1CCC(C)(C)CC1 | O=C(NCC1CC2CCC1O2)C1CCCNC1 | 266.385 | 73.8174 | 1.4483 | 3 | 2 |
CC(=CCN[C@@H]1C[C@@H]2CCC[C@H](C1)N2C)C(=O)O | 2,035,779,344 | LEZRHCYVGWUTNT-CLLJXQQHSA-N | 252.358 | 1.622 | 0 | 10 | CDAE | null | CC(=CCN[C@H]1C[C@H]2CCC[C@@H](C1)N2C)C(=O)O | false | CC(C)C(C)CCCC1CC2CCCC(C1)C2C | C1CC2CCCC(C1)N2 | 252.358 | 71.6075 | 1.6222 | 3 | 2 |
CC(C)CS(=O)(=O)N1CCC[C@@H](C(=N)NO)CC1 | 2,030,166,584 | RRQUHLLVGXCSCL-SNVBAGLBSA-N | 277.39 | 1.03 | 0 | 10 | CDAE | null | CC(C)CS(=O)(=O)N1CCC[C@@H](C(=N)NO)CC1 | true | CCC(C)C1CCCC(C(C)(C)CC(C)C)CC1 | C1CCCNCC1 | 277.39 | 70.1877 | 1.03037 | 4 | 3 |
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