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](C)[C@H](C)NC1=NC[C@]2(CCCOC2)CS1 | 2,043,108,164 | DDJAARKKVKCASV-LOWVWBTDSA-N | 272.414 | 1.899 | 0 | 10 | CDAE | null | CO[C@H](C)[C@H](C)NC1=NC[C@]2(CCCOC2)CS1 | true | CCC(C)C(C)CC1CCC2(CCCCC2)CC1 | C1=NCC2(CCCOC2)CS1 | 272.414 | 76.3147 | 1.899 | 5 | 1 |
CO[C@@H](C[C@](CN)(C(=O)O)C1CC1)C1CCOCC1 | 2,093,864,848 | GVKRZOZFBJCVPQ-GXTWGEPZSA-N | 271.357 | 1.258 | 0 | 10 | CDAE | null | CO[C@@H](C[C@](CN)(C(=O)O)C1CC1)C1CCOCC1 | true | CCC(CC(CC)(C(C)C)C1CC1)C1CCCCC1 | C(CC1CCOCC1)CC1CC1 | 271.357 | 70.8042 | 1.2578 | 4 | 2 |
O=C(NC[C@@]1(C(=O)O)CCCO1)C1CC(C2CCC2)C1 | 1,966,754,893 | LMEGGBXIUACAGL-KOHJWAIASA-N | 281.352 | 1.563 | 0 | 10 | CDAE | null | O=C(NC[C@@]1(C(=O)O)CCCO1)C1CC(C2CCC2)C1 | true | CC(CCC1(C(C)C)CCCC1)C1CC(C2CCC2)C1 | O=C(NCC1CCCO1)C1CC(C2CCC2)C1 | 281.352 | 72.1175 | 1.5627 | 3 | 2 |
C[C@H]1CCC[C@@]1(NC(=O)c1cc(O)ccc1F)C(=O)O | 2,149,439,156 | LXKKGNLSBWSFTB-RTHLEPHNSA-N | 281.283 | 1.905 | 0 | 10 | CDAE | null | C[C@H]1CCC[C@@]1(NC(=O)c1cc(O)ccc1F)C(=O)O | true | CC1CCC(C)C(C(C)CC2(C(C)C)CCCC2C)C1 | O=C(NC1CCCC1)c1ccccc1 | 281.283 | 68.9128 | 1.9045 | 3 | 3 |
COCCN1C[C@@H](O)[C@H](N(C)[C@H]2CC[C@@H](C(C)C)C2)C1 | 2,206,143,627 | KKEZXDJOAYRZDS-QKPAOTATSA-N | 284.444 | 1.434 | 0 | 10 | CDAE | null | COCCN1C[C@@H](O)[C@H](N(C)[C@H]2CC[C@@H](C(C)C)C2)C1 | true | CCCCC1CC(C)C(C(C)C2CCC(C(C)C)C2)C1 | C1CCC(NC2CCNC2)C1 | 284.444 | 81.8408 | 1.4344 | 4 | 1 |
C[C@@]1(C(F)F)CCN(c2cc(C(N)=S)ncn2)C1 | 2,054,248,516 | GGGKWQBXMPYGRZ-LLVKDONJSA-N | 272.324 | 1.592 | 0 | 10 | CDAE | null | C[C@@]1(C(F)F)CCN(c2cc(C(N)=S)ncn2)C1 | true | CC(C)C1CCCC(C2CCC(C)(C(C)C)C2)C1 | c1cc(N2CCCC2)ncn1 | 272.324 | 68.8604 | 1.5923 | 4 | 1 |
O=C(O)/C=C\c1ccsc1C(=O)NN1CCCCC1 | 386,985,895 | LJRWZOADWVQDFE-PLNGDYQASA-N | 280.349 | 1.977 | 0 | 10 | CDAE | null | O=C(O)/C=C\c1ccsc1C(=O)NN1CCCCC1 | true | CC(C)CCC1CCCC1C(C)CC1CCCCC1 | O=C(NN1CCCCC1)c1cccs1 | 280.349 | 73.879 | 1.9766 | 4 | 2 |
NC[C@@H]1C[C@@H]2CCC[C@@H]2N1c1ncnc2[nH]ccc12 | 2,108,584,011 | VHNYWZGIJPPJRM-NHCYSSNCSA-N | 257.341 | 1.664 | 0 | 10 | CDAE | null | NC[C@@H]1C[C@@H]2CCC[C@@H]2N1c1ncnc2[nH]ccc12 | true | CCC1CC2CCCC2C1C1CCCC2CCCC21 | c1nc(N2CCC3CCCC32)c2cc[nH]c2n1 | 257.341 | 74.9561 | 1.664 | 4 | 2 |
OC[C@@H]1C[C@@H]2CCC[C@@H]2N1CC[C@H]1CN2CCC1CC2 | 2,164,648,279 | NPBYLLUZKDBIRS-QAETUUGQSA-N | 278.44 | 1.954 | 0 | 10 | CDAE | null | OC[C@@H]1C[C@@H]2CCC[C@@H]2N1CC[C@H]1CN2CCC1CC2 | true | CCC1CC2CCCC2C1CCC1CC2CCC1CC2 | C1CC2CCN(CCC3CN4CCC3CC4)C2C1 | 278.44 | 80.5968 | 1.9536 | 3 | 1 |
CN[C@@H]1CC[C@@](C)(OC)C[C@@H]1CN1C[C@H](F)[C@H](F)C1 | 2,105,168,439 | FGVXWYPMWHRXLU-RKQHYHRCSA-N | 276.371 | 1.771 | 0 | 10 | CDAE | null | CN[C@@H]1CC[C@@](C)(OC)C[C@@H]1CN1C[C@@H](F)[C@@H](F)C1 | false | CCC1CCC(C)(CC)CC1CC1CC(C)C(C)C1 | C1CCC(CN2CCCC2)CC1 | 276.371 | 71.8347 | 1.7714 | 3 | 1 |
C[C@@H]1CC[C@@](O)([C@@H](N)c2cccn3nncc23)CS1 | 2,129,452,846 | BODQWINPPMTMQP-ICCXJUOJSA-N | 278.381 | 1.376 | 0 | 10 | CDAE | null | C[C@@H]1CC[C@@](O)([C@@H](N)c2cccn3nncc23)CS1 | true | CC1CCC(C)(C(C)C2CCCC3CCCC32)CC1 | c1cc(CC2CCCSC2)c2cnnn2c1 | 278.381 | 76.0192 | 1.3757 | 6 | 2 |
CC1([C@H](N)C(=O)Nc2c(F)cccc2C(=O)O)CC1 | 2,093,665,145 | IIZWCDSWHYGPKP-SNVBAGLBSA-N | 266.272 | 1.59 | 0 | 10 | CDAE | null | CC1([C@H](N)C(=O)Nc2c(F)cccc2C(=O)O)CC1 | true | CC(C)C1CCCC(C)C1CC(C)C(C)C1(C)CC1 | O=C(CC1CC1)Nc1ccccc1 | 266.272 | 67.3054 | 1.5898 | 3 | 3 |
CN[C@H](c1ccc(S(C)(=O)=O)cc1)[C@@H](O)[C@@H]1C[C@H]1C | 2,332,652,176 | YICQZDSRKFYHFT-JXJLXUTGSA-N | 283.393 | 1.368 | 0 | 10 | CDAE | null | CN[C@H](c1ccc(S(C)(=O)=O)cc1)[C@@H](O)[C@@H]1C[C@H]1C | true | CCC(C1CCC(C(C)(C)C)CC1)C(C)C1CC1C | c1ccc(CCC2CC2)cc1 | 283.393 | 74.6303 | 1.3675 | 4 | 2 |
CO[C@H]1CN(S(=O)(=O)CCC(C)(C)C)[C@](C)(CN)C1 | 630,362,033 | VZIPBIYZMFCSBV-YPMHNXCESA-N | 292.445 | 1.191 | 0 | 10 | CDAE | null | CO[C@H]1CN(S(=O)(=O)CCC(C)(C)C)[C@](C)(CN)C1 | true | CCC1CC(C(C)(C)CCC(C)(C)C)C(C)(CC)C1 | C1CCNC1 | 292.445 | 77.4382 | 1.1905 | 4 | 1 |
COCc1cccnc1[C@@H](O)[C@H]1NC[C@@H]2CCC[C@H]12 | 2,332,576,704 | UOHMXVJZALCVMI-HQRZJTNHSA-N | 262.353 | 1.65 | 0 | 10 | CDAE | null | COCc1cccnc1[C@@H](O)[C@H]1NC[C@@H]2CCC[C@@H]21 | false | CCCC1CCCCC1C(C)C1CCC2CCCC21 | c1ccc(CC2NCC3CCCC32)nc1 | 262.353 | 72.5315 | 1.6495 | 4 | 2 |
C[C@H]1CC[C@H](CN(C)C[C@@H]2CO[C@@H]3CNC[C@@H]32)S1 | 2,308,777,751 | AJOMTOKJJQDWKA-RYMFRWLXSA-N | 270.442 | 1.437 | 0 | 10 | CDAE | null | C[C@H]1CC[C@H](CN(C)C[C@@H]2CO[C@@H]3CNC[C@H]23)S1 | false | CC1CCC(CC(C)CC2CCC3CCCC32)C1 | C1CSC(CNCC2COC3CNCC23)C1 | 270.442 | 77.1617 | 1.4367 | 4 | 1 |
COC1CC2(CC(CN=[S@@]3(=O)CC[C@@H](CN)C3)C2)C1 | 2,353,630,261 | SQTBDCBSIZAVOI-MSTXMBJASA-N | 286.441 | 1.638 | 0 | 10 | CDAE | null | COC1CC2(CC(CN=[S@@]3(=O)CC[C@@H](CN)C3)C2)C1 | true | CCC1CCC(C)(CCC2CC3(CC(CC)C3)C2)C1 | O=S1(=NCC2CC3(CCC3)C2)CCCC1 | 286.441 | 77.5208 | 1.6382 | 4 | 1 |
COC(=O)c1nc(-c2nsc(C(C)(C)C)n2)nn1C | 2,116,565,134 | MEFKNAOSADTMMH-UHFFFAOYSA-N | 281.341 | 1.418 | 0 | 10 | CDAE | null | COC(=O)c1nc(-c2nsc(C(C)(C)C)n2)nn1C | true | CCC(C)C1CC(C2CCC(C(C)(C)C)C2)CC1C | c1nc(-c2ncsn2)n[nH]1 | 281.341 | 69.9455 | 1.4177 | 8 | 0 |
CN[C@H](C)CC(=O)N1CCC[C@@]2(C)COCC[C@@H]12 | 2,059,013,876 | WVHWCOSZWSNVBC-BZPMIXESSA-N | 254.374 | 1.402 | 0 | 10 | CDAE | null | CN[C@H](C)CC(=O)N1CCC[C@@]2(C)COCC[C@@H]12 | true | CCC(C)CC(C)C1CCCC2(C)CCCCC12 | C1CNC2CCOCC2C1 | 254.374 | 71.4167 | 1.402 | 3 | 1 |
CCCn1nncc1CN(C)[C@@H]1CCC[C@@H]1C(=O)O | 2,100,255,148 | BMASBASDAWXMFW-NWDGAFQWSA-N | 266.345 | 1.373 | 0 | 10 | CDAE | null | CCCn1nncc1CN(C)[C@@H]1CCC[C@@H]1C(=O)O | true | CCCC1CCCC1CC(C)C1CCCC1C(C)C | c1nn[nH]c1CNC1CCCC1 | 266.345 | 70.5448 | 1.3732 | 5 | 1 |
C[C@@H]1[C@H](CNC(=O)NCC(F)(F)CC(=O)O)[C@@H]1C | 2,065,123,678 | FPCRLBYHIKFWNT-RNLVFQAGSA-N | 264.272 | 1.298 | 0 | 10 | CDAE | null | C[C@@H]1[C@H](C)[C@@H]1CNC(=O)NCC(F)(F)CC(=O)O | false | CC(C)CC(C)(C)CCC(C)CCC1C(C)C1C | C1CC1 | 264.272 | 60.4192 | 1.2976 | 2 | 3 |
C[C@H]1CNC[C@@H](COc2cc(C(F)F)nc(Cl)n2)O1 | 1,893,389,389 | BAGYMAOUYIWKGQ-BQBZGAKWSA-N | 293.701 | 1.823 | 0 | 10 | CDAE | null | C[C@H]1CNC[C@@H](COc2cc(C(F)F)nc(Cl)n2)O1 | true | CC1CCCC(CCC2CC(C)CC(C(C)C)C2)C1 | c1cc(OCC2CNCCO2)ncn1 | 293.701 | 64.6987 | 1.8233 | 5 | 1 |
CCO[C@@]1(CN(C[C@@H](C)O)C(C)(C)C)CCOC1 | 2,259,809,572 | DQYRUIBFGXIPHF-TZMCWYRMSA-N | 259.39 | 1.663 | 0 | 10 | CDAE | null | CCO[C@@]1(CN(C[C@@H](C)O)C(C)(C)C)CCOC1 | true | CCCC1(CC(CC(C)C)C(C)(C)C)CCCC1 | C1CCOC1 | 259.39 | 72.7998 | 1.6633 | 4 | 1 |
CS(=O)(=O)N1CCC[C@H](NC[C@@H]2CC23CCCC3)C1 | 2,097,360,247 | BLJWUIUKZRKDSR-STQMWFEESA-N | 286.441 | 1.58 | 0 | 10 | CDAE | null | CS(=O)(=O)N1CCC[C@H](NC[C@@H]2CC23CCCC3)C1 | true | CC(C)(C)C1CCCC(CCC2CC23CCCC3)C1 | C1CNCC(NCC2CC23CCCC3)C1 | 286.441 | 76.4495 | 1.5803 | 3 | 1 |
Nc1ccc(NC(=O)CCOCC(F)F)c(C(=O)O)c1 | 232,323,597 | SPGRASPLSQVMME-UHFFFAOYSA-N | 288.25 | 1.577 | 0 | 10 | CDAE | null | Nc1ccc(NC(=O)CCOCC(F)F)c(C(=O)O)c1 | true | CC(C)CCCCC(C)CC1CCC(C)CC1C(C)C | c1ccccc1 | 288.25 | 67.8834 | 1.5773 | 4 | 3 |
Cn1ncc([C@@H](O)C23CC(C)(CN2)C3)c1C(F)F | 714,898,104 | HUCISVICLPDORH-OIKLOGQESA-N | 257.284 | 1.533 | 0 | 10 | CDAE | null | Cn1ncc([C@@H](O)C23CC(C)(CN2)C3)c1C(F)F | true | CC(C)C1C(C)CCC1C(C)C12CCC(C)(C1)C2 | c1n[nH]cc1CC12CC(CN1)C2 | 257.284 | 61.1995 | 1.5332 | 4 | 2 |
COc1cncnc1N[C@H]1C[C@H](N)CC(C)(C)C1 | 703,326,729 | FOBZFLUYAQYIGR-UWVGGRQHSA-N | 250.346 | 1.803 | 0 | 10 | CDAE | null | COc1cncnc1N[C@H]1C[C@H](N)CC(C)(C)C1 | true | CCC1CCCCC1CC1CC(C)CC(C)(C)C1 | c1cc(NC2CCCCC2)ncn1 | 250.346 | 71.6021 | 1.8031 | 5 | 2 |
Cc1ncsc1C(=O)NC[C@@H]1C[C@H]1CC(=O)O | 2,299,403,071 | IVNXGQYEGUHSHU-YUMQZZPRSA-N | 254.311 | 1.292 | 0 | 10 | CDAE | null | Cc1ncsc1C(=O)NC[C@@H]1C[C@H]1CC(=O)O | true | CC(C)CC1CC1CCC(C)C1CCCC1C | O=C(NCC1CC1)c1cncs1 | 254.311 | 63.034 | 1.29212 | 4 | 2 |
NC[C@@H](c1ccc(-n2cncn2)cc1)N1CC=CC1 | 2,268,186,982 | BHBHEOXULRMZMU-AWEZNQCLSA-N | 255.325 | 1.139 | 0 | 10 | CDAE | null | NC[C@@H](c1ccc(-n2cncn2)cc1)N1CC=CC1 | true | CCC(C1CCCC1)C1CCC(C2CCCC2)CC1 | C1=CCN(Cc2ccc(-n3cncn3)cc2)C1 | 255.325 | 73.8674 | 1.1389 | 5 | 1 |
O=C([C@H]1[C@H]2COCC[C@H]21)N1CC[C@]2(C(=O)O)CCC[C@H]12 | 2,149,998,932 | QRFYREWDQAJOMT-DXHVMGJMSA-N | 279.336 | 1.125 | 0 | 10 | CDAE | null | O=C([C@@H]1[C@@H]2CCOC[C@@H]21)N1CC[C@]2(C(=O)O)CCC[C@H]12 | false | CC(C1CCC2(C(C)C)CCCC12)C1C2CCCCC21 | O=C(C1C2CCOCC21)N1CCC2CCCC21 | 279.336 | 69.9438 | 1.1247 | 3 | 1 |
C[C@@H]1CCC[C@](NC2CC(C(N)=O)C2)(C(=O)O)CC1 | 2,347,638,285 | NWUWZXHFXLPELS-ZIOCXDFPSA-N | 268.357 | 1.264 | 0 | 10 | CDAE | null | C[C@@H]1CCC[C@](NC2CC(C(N)=O)C2)(C(=O)O)CC1 | true | CC1CCCC(CC2CC(C(C)C)C2)(C(C)C)CC1 | C1CCCC(NC2CCC2)CC1 | 268.357 | 71.4579 | 1.2635 | 3 | 3 |
CCCN[C@@H](CO)CNC(=O)c1cc(Cl)cn1CC | 1,425,847,173 | DAWZMPRELOGENN-LLVKDONJSA-N | 287.791 | 1.252 | 0 | 10 | CDAE | null | CCCN[C@@H](CO)CNC(=O)c1cc(Cl)cn1CC | true | CCCCC(CC)CCC(C)C1CC(C)CC1CC | c1cc[nH]c1 | 287.791 | 76.6167 | 1.2517 | 4 | 3 |
CNCc1cccnc1CN1CCC[C@H](N2CCC2)C1 | 702,280,866 | IRKVGVGHBZAEHT-HNNXBMFYSA-N | 274.412 | 1.471 | 0 | 10 | CDAE | null | CNCc1cccnc1CN1CCC[C@H](N2CCC2)C1 | true | CCCC1CCCCC1CC1CCCC(C2CCC2)C1 | c1ccc(CN2CCCC(N3CCC3)C2)nc1 | 274.412 | 81.4897 | 1.4711 | 4 | 1 |
O[C@]1(CCN2C[C@H]3CC(F)(F)C[C@H]3C2)CCNC1 | 2,062,777,728 | XCTGGOOHJVWWSK-TUAOUCFPSA-N | 260.328 | 1.078 | 0 | 10 | CDAE | null | O[C@]1(CCN2C[C@@H]3CC(F)(F)C[C@@H]3C2)CCNC1 | false | CC1(C)CC2CC(CCC3(C)CCCC3)CC2C1 | C1CC2CN(CCC3CCNC3)CC2C1 | 260.328 | 64.6545 | 1.078 | 3 | 2 |
COc1nccc(CN[C@@H]2CCN(C)[C@H](C)C2)n1 | 395,112,823 | DGAMAMSCDXVHNN-GHMZBOCLSA-N | 250.346 | 1.058 | 0 | 10 | CDAE | null | COc1nccc(CN[C@@H]2CCN(C)[C@H](C)C2)n1 | true | CCC1CCCC(CCC2CCC(C)C(C)C2)C1 | c1cc(CNC2CCNCC2)ncn1 | 250.346 | 70.5377 | 1.0575 | 5 | 1 |
Cc1nc(Cl)c(N)c(OC[C@@H]2NCC[C@@H]2C)n1 | 2,012,554,926 | BKBFGHISKGYIDU-XPUUQOCRSA-N | 256.737 | 1.397 | 0 | 10 | CDAE | null | Cc1nc(Cl)c(N)c(OC[C@@H]2NCC[C@@H]2C)n1 | true | CC1CC(C)C(C)C(CCC2CCCC2C)C1 | c1cc(OCC2CCCN2)ncn1 | 256.737 | 67.2581 | 1.39742 | 5 | 2 |
C[C@H](NS(=O)(=O)c1ccc(CN)s1)[C@@H]1C[C@H]1C | 1,942,728,868 | RNIRLBOFDCKQIO-KHQFGBGNSA-N | 274.411 | 1.53 | 0 | 10 | CDAE | null | C[C@@H]1C[C@H]1[C@H](C)NS(=O)(=O)c1ccc(CN)s1 | false | CCC1CCC(C(C)(C)CC(C)C2CC2C)C1 | O=S(=O)(NCC1CC1)c1cccs1 | 274.411 | 69.2649 | 1.5296 | 4 | 2 |
CCCc1nc(NC)cc(N2CC[C@]3(O)C[C@@H]3C2)n1 | 2,265,259,229 | YLSMBBGUJNUWIM-YGRLFVJLSA-N | 262.357 | 1.432 | 0 | 10 | CDAE | null | CCCc1nc(NC)cc(N2CC[C@]3(O)C[C@@H]3C2)n1 | true | CCCC1CC(CC)CC(C2CCC3(C)CC3C2)C1 | c1cc(N2CCC3CC3C2)ncn1 | 262.357 | 75.4605 | 1.4319 | 5 | 2 |
CCCN(C)CC(C)(C)NCc1ccc(CO)o1 | 657,793,527 | XLVOORASKFFNCF-UHFFFAOYSA-N | 254.374 | 1.982 | 0 | 10 | CDAE | null | CCCN(C)CC(C)(C)NCc1ccc(CO)o1 | true | CCCC(C)CC(C)(C)CCC1CCC(CC)C1 | c1ccoc1 | 254.374 | 73.3375 | 1.9819 | 4 | 2 |
N[C@@H]1CCN(C(=O)c2ccc3nccn3c2)[C@@H]1C1CC1 | 2,187,158,667 | YXYOEVLYQCACIU-TZMCWYRMSA-N | 270.336 | 1.286 | 0 | 10 | CDAE | null | N[C@@H]1CCN(C(=O)c2ccc3nccn3c2)[C@@H]1C1CC1 | true | CC1CCC(C(C)C2CCC3CCCC3C2)C1C1CC1 | O=C(c1ccc2nccn2c1)N1CCCC1C1CC1 | 270.336 | 75.3329 | 1.2861 | 4 | 1 |
Cn1cnc2sc(C(=O)N3[C@H]4CC[C@@H](O)[C@H]3CC4)cc21 | 2,238,215,760 | SNFNCDRQTLTZFX-FXPVBKGRSA-N | 291.376 | 1.763 | 0 | 10 | CDAE | null | Cn1cnc2sc(C(=O)N3[C@H]4CC[C@@H](O)[C@H]3CC4)cc21 | true | CC1CCC2CC(C(C)C3C4CCC(C)C3CC4)CC12 | O=C(c1cc2[nH]cnc2s1)N1C2CCCC1CC2 | 291.376 | 76.8113 | 1.7627 | 5 | 1 |
COC(C)(C)[C@@H](N)C(=O)N1CCC[C@H](OC2CCC2)C1 | 1,972,998,789 | YABKVBQIMTWCCP-STQMWFEESA-N | 284.4 | 1.299 | 0 | 10 | CDAE | null | COC(C)(C)[C@@H](N)C(=O)N1CCC[C@H](OC2CCC2)C1 | true | CCC(C)(C)C(C)C(C)C1CCCC(CC2CCC2)C1 | C1CC(OC2CCCNC2)C1 | 284.4 | 77.3894 | 1.2988 | 4 | 1 |
CC(C)[C@@H]1CC[C@H](N(C)[C@H]2CCC[C@@](N)(C(N)=O)C2)C1 | 2,206,173,353 | LFXYDLSRHARABV-HOSILWTGSA-N | 281.444 | 1.868 | 0 | 10 | CDAE | null | CC(C)[C@@H]1CC[C@H](N(C)[C@H]2CCC[C@@](N)(C(N)=O)C2)C1 | true | CC(C)C1CCC(C(C)C2CCCC(C)(C(C)C)C2)C1 | C1CCC(NC2CCCC2)CC1 | 281.444 | 82.0988 | 1.8683 | 3 | 2 |
CCNc1nc(C)[nH]c(=NC[C@H]2CC(F)(F)CN2)c1C | 2,174,010,760 | JLLUIBBXKAZWLA-SNVBAGLBSA-N | 285.342 | 1.356 | 0 | 10 | CDAE | null | CCNc1nc(C)[nH]c(=NC[C@H]2CC(F)(F)CN2)c1C | true | CCCC1CC(C)CC(CCC2CCC(C)(C)C2)C1C | c1cc(=NCC2CCCN2)[nH]cn1 | 285.342 | 74.0101 | 1.35624 | 4 | 3 |
CCN(CCCC(=O)O)C(=O)N[C@@H]1CCO[C@H](C)C1 | 2,088,026,886 | FWRVFYWWCQZEAP-GHMZBOCLSA-N | 272.345 | 1.45 | 0 | 10 | CDAE | null | CCN(CCCC(=O)O)C(=O)N[C@@H]1CCO[C@H](C)C1 | true | CCC(CCCC(C)C)C(C)CC1CCCC(C)C1 | C1CCOCC1 | 272.345 | 71.0845 | 1.4502 | 3 | 2 |
COc1c(O)nc(O)n([C@@H](c2cccs2)C(C)C)c1=O | 2,154,773,677 | IAQKVHKZNJYJON-SECBINFHSA-N | 296.348 | 1.97 | 0 | 10 | CDAE | null | COc1c(O)nc(O)n([C@@H](c2cccs2)C(C)C)c1=O | true | CCC1C(C)CC(C)C(C(C(C)C)C2CCCC2)C1C | O=c1ccncn1Cc1cccs1 | 296.348 | 75.6746 | 1.97 | 7 | 2 |
C[C@@H]1CCCC[C@@]1(C)N[C@@]1(C(=O)O)C[C@H]2CN[C@H]1C2 | 2,348,495,264 | HJYJUGNCYLCZEF-NUNXZZDCSA-N | 266.385 | 1.75 | 0 | 10 | CDAE | null | C[C@@H]1CCCC[C@@]1(C)N[C@@]1(C(=O)O)C[C@H]2CN[C@H]1C2 | true | CC1CCCCC1(C)CC1(C(C)C)CC2CCC1C2 | C1CCC(NC2CC3CNC2C3)CC1 | 266.385 | 74.0542 | 1.75 | 3 | 3 |
CC[C@H]1COC[C@]1(C(=O)O)N(CCCO)C1CCC1 | 2,348,129,659 | OTCKJHBJMGMOAI-FZMZJTMJSA-N | 271.357 | 1.103 | 0 | 10 | CDAE | null | CC[C@H]1COC[C@]1(C(=O)O)N(CCCO)C1CCC1 | true | CCCCC(C1CCC1)C1(C(C)C)CCCC1CC | C1CC(NC2CCOC2)C1 | 271.357 | 71.0146 | 1.1031 | 4 | 2 |
CS[C@@H]1CC[C@H]1N(C)C[C@H]1CCC2(CNC2)CO1 | 2,327,899,689 | NYUOFKSJDHFKLA-JHJVBQTASA-N | 270.442 | 1.581 | 0 | 10 | CDAE | null | CS[C@@H]1CC[C@H]1N(C)C[C@H]1CCC2(CNC2)CO1 | true | CCC1CCC1C(C)CC1CCC2(CCC2)CC1 | C1CC(NCC2CCC3(CNC3)CO2)C1 | 270.442 | 77.2317 | 1.5808 | 4 | 1 |
Cn1ncnc1C1(O)CN(C/C=C/c2ccc(F)cc2)C1 | 895,619,063 | RECWGZCKDFKZDE-NSCUHMNNSA-N | 288.326 | 1.171 | 0 | 10 | CDAE | null | Cn1ncnc1C1(O)CN(C/C=C/c2ccc(F)cc2)C1 | true | CC1CCC(CCCC2CC(C)(C3CCCC3C)C2)CC1 | C(=Cc1ccccc1)CN1CC(c2ncn[nH]2)C1 | 288.326 | 76.7738 | 1.1708 | 5 | 1 |
CP(C)(=O)CN1CCN(C[C@@H]2C[C@@H]3NCC[C@H]32)CC1 | 2,270,887,015 | MGZFKCMZPSTAOV-IHRRRGAJSA-N | 285.372 | 1.182 | 0 | 10 | CDAE | null | CP(C)(=O)CN1CCN(C[C@@H]2C[C@@H]3NCC[C@@H]23)CC1 | false | CC(C)(C)CC1CCC(CC2CC3CCCC32)CC1 | C1CN(CC2CC3NCCC23)CCN1 | 285.372 | 80.3392 | 1.1822 | 4 | 1 |
COCC(COC)COC(=O)c1cc(Cl)ccn1 | 2,085,913,707 | DVVWMQVGRUSJNX-UHFFFAOYSA-N | 273.716 | 1.801 | 0 | 10 | CDAE | null | COCC(COC)COC(=O)c1cc(Cl)ccn1 | true | CCCC(CCC)CCC(C)C1CCCC(C)C1 | c1ccncc1 | 273.716 | 66.7715 | 1.8008 | 5 | 0 |
CS(=O)(=O)c1ccccc1NC(=O)[C@]12C[C@H](CCN1)C2 | 2,192,501,056 | IIHACKUXQFVSIP-WJONMLJTSA-N | 294.376 | 1.171 | 0 | 10 | CDAE | null | CS(=O)(=O)c1ccccc1NC(=O)[C@]12C[C@H](CCN1)C2 | true | CC(CC1CCCCC1C(C)(C)C)C12CCCC(C1)C2 | O=C(Nc1ccccc1)C12CC(CCN1)C2 | 294.376 | 76.2562 | 1.1707 | 4 | 2 |
CN1CC[C@H](N[C@@H]2CCCC[C@@H]2[C@H]2CCCN2)CC1=O | 2,188,494,791 | QPZHREZJWHSAMX-GBJTYRQASA-N | 279.428 | 1.508 | 0 | 10 | CDAE | null | CN1CC[C@H](N[C@@H]2CCCC[C@@H]2[C@H]2CCCN2)CC1=O | true | CC1CCC(CC2CCCCC2C2CCCC2)CC1C | O=C1CC(NC2CCCCC2C2CCCN2)CCN1 | 279.428 | 80.5654 | 1.5076 | 3 | 2 |
NCc1cc(F)cc(N2CC[C@@H]3NC(=O)CC[C@@H]3C2)c1 | 227,597,464 | GQSXFMLNNNSLOQ-RISCZKNCSA-N | 277.343 | 1.389 | 0 | 10 | CDAE | null | NCc1cc(F)cc(N2CC[C@@H]3NC(=O)CC[C@@H]3C2)c1 | true | CCC1CC(C)CC(C2CCC3CC(C)CCC3C2)C1 | O=C1CCC2CN(c3ccccc3)CCC2N1 | 277.343 | 75.7761 | 1.3893 | 3 | 2 |
COc1cccc(F)c1NC(=O)c1c[nH]ccc1=NN | 2,235,779,386 | RPPXDOWILZDLMC-UHFFFAOYSA-N | 276.271 | 1.189 | 0 | 10 | CDAE | null | COc1cccc(F)c1NC(=O)c1c[nH]ccc1=NN | true | CCC1CCCCC1C(C)CC1C(C)CCCC1CC | N=c1cc[nH]cc1C(=O)Nc1ccccc1 | 276.271 | 71.4483 | 1.1891 | 4 | 3 |
NNc1ccnc(COc2ccc(Cl)cc2C(N)=O)n1 | 2,203,403,556 | BYBOMWDKOOHOQG-UHFFFAOYSA-N | 293.714 | 1.094 | 0 | 10 | CDAE | null | NNc1ccnc(COc2ccc(Cl)cc2C(N)=O)n1 | true | CCC1CCCC(CCC2CCC(C)CC2C(C)C)C1 | c1ccc(OCc2ncccn2)cc1 | 293.714 | 74.144 | 1.0935 | 6 | 3 |
CCN(CCNC(=O)CCc1ccco1)C[C@@H](C)O | 1,567,326,362 | GTLDIYBBRGXQBS-GFCCVEGCSA-N | 268.357 | 1.031 | 0 | 10 | CDAE | null | CCN(CCNC(=O)CCc1ccco1)C[C@@H](C)O | true | CCC(CCCC(C)CCC1CCCC1)CC(C)C | c1ccoc1 | 268.357 | 73.8335 | 1.0311 | 4 | 2 |
COC(=O)N[C@@H](C)CNCCc1ncccc1C | 2,261,482,709 | VSADFUHKSUDXLM-NSHDSACASA-N | 251.33 | 1.267 | 0 | 10 | CDAE | null | COC(=O)N[C@@H](C)CNCCc1ncccc1C | true | CCC(C)CC(C)CCCCC1CCCCC1C | c1ccncc1 | 251.33 | 70.5504 | 1.26662 | 4 | 2 |
COc1cc(COCC(=O)N2C[C@@H](C)[C@H](C)C2)ccn1 | 859,726,792 | MVXVLBKLSKUSHH-VXGBXAGGSA-N | 278.352 | 1.721 | 0 | 10 | CDAE | null | COc1cc(COCC(=O)N2C[C@@H](C)[C@H](C)C2)ccn1 | true | CCC1CCCC(CCCC(C)C2CC(C)C(C)C2)C1 | O=C(COCc1ccncc1)N1CCCC1 | 278.352 | 75.353 | 1.7212 | 4 | 0 |
COc1cc(C[C@H]2[C@@H](N)COC2(C)C)cc(OC)c1 | 2,277,770,664 | TXENKKJAANXCTA-KBPBESRZSA-N | 265.353 | 1.999 | 0 | 10 | CDAE | null | COc1cc(C[C@H]2[C@@H](N)COC2(C)C)cc(OC)c1 | true | CCC1CC(CC)CC(CC2C(C)CCC2(C)C)C1 | c1ccc(CC2CCOC2)cc1 | 265.353 | 74.7464 | 1.9986 | 4 | 1 |
CCN1CCN(C(=O)C[C@@H](C)[C@H]2CCCO2)C(C)(C)C1=O | 613,685,715 | XKCBXIHJIOCGBM-CHWSQXEVSA-N | 296.411 | 1.661 | 0 | 10 | CDAE | null | CCN1CCN(C(=O)C[C@@H](C)[C@H]2CCCO2)C(C)(C)C1=O | true | CCC1CCC(C(C)CC(C)C2CCCC2)C(C)(C)C1C | O=C1CN(C(=O)CCC2CCCO2)CCN1 | 296.411 | 80.801 | 1.6609 | 3 | 0 |
CN[C@@H](CC1(C)CC(C)C1)C1(O)COCCOC1 | 2,253,720,619 | UZXCBANHJOFPQA-CPCZMJQVSA-N | 257.374 | 1.179 | 0 | 10 | CDAE | null | CN[C@@H](CC1(C)CC(C)C1)C1(O)COCCOC1 | true | CCC(CC1(C)CC(C)C1)C1(C)CCCCCC1 | C1CC(CCC2COCCOC2)C1 | 257.374 | 70.5575 | 1.1786 | 4 | 2 |
CCO[C@@H]1C[C@H]([C@@H](N)C(COC)COC)C1(C)C | 2,078,646,845 | HMMFQIASYLNFPZ-UPJWGTAASA-N | 259.39 | 1.674 | 0 | 10 | CDAE | null | CCO[C@@H]1C[C@H]([C@@H](N)C(COC)COC)C1(C)C | true | CCCC(CCC)C(C)C1CC(CCC)C1(C)C | C1CCC1 | 259.39 | 72.5194 | 1.6739 | 4 | 1 |
CC1(C)NCC[C@H]1CC(=O)N[C@H]1CCCC[C@@H]1O | 1,966,919,557 | KFBLFYBDWRXPQE-SRVKXCTJSA-N | 254.374 | 1.184 | 0 | 10 | CDAE | null | CC1(C)NCC[C@H]1CC(=O)N[C@H]1CCCC[C@@H]1O | true | CC(CC1CCCCC1C)CC1CCCC1(C)C | O=C(CC1CCNC1)NC1CCCCC1 | 254.374 | 71.2112 | 1.1843 | 3 | 3 |
COC(=O)c1coc(C(=O)NOCC2CCC2)c1 | 856,349,349 | DTFPJLMOSOBRQU-UHFFFAOYSA-N | 253.254 | 1.528 | 0 | 10 | CDAE | null | COC(=O)c1coc(C(=O)NOCC2CCC2)c1 | true | CCC(C)C1CCC(C(C)CCCC2CCC2)C1 | O=C(NOCC1CCC1)c1ccco1 | 253.254 | 60.8067 | 1.5277 | 5 | 1 |
O=Cc1ccccc1S(=O)(=O)N1CCC[C@H]2NCC[C@H]21 | 866,827,923 | TWWBBRMPAHNKPW-CHWSQXEVSA-N | 294.376 | 1.014 | 0 | 10 | CDAE | null | O=Cc1ccccc1S(=O)(=O)N1CCC[C@H]2NCC[C@H]21 | true | CCC1CCCCC1C(C)(C)C1CCCC2CCCC21 | O=S(=O)(c1ccccc1)N1CCCC2NCCC21 | 294.376 | 75.151 | 1.0141 | 4 | 1 |
C[C@H](O[C@]1(C(=O)O)C2CCN(CC2)C12CC2)C(F)F | 2,270,564,846 | ZJVXNAJTROKQPD-SDBXPKJASA-N | 275.295 | 1.738 | 0 | 10 | CDAE | null | C[C@H](O[C@]1(C(=O)O)C2CCN(CC2)C12CC2)C(F)F | true | CC(C)C(C)CC1(C(C)C)C2CCC(CC2)C12CC2 | C1CN2CCC1CC21CC1 | 275.295 | 63.1798 | 1.7382 | 3 | 1 |
CC[C@H](C(=O)NC[C@@H](O)c1ccc(C)cc1)C(=O)OC | 276,671,124 | DQXYTEIPDQLXTH-CHWSQXEVSA-N | 279.336 | 1.344 | 0 | 10 | CDAE | null | CC[C@H](C(=O)NC[C@@H](O)c1ccc(C)cc1)C(=O)OC | true | CCC(C)C(CC)C(C)CCC(C)C1CCC(C)CC1 | c1ccccc1 | 279.336 | 74.9455 | 1.34382 | 4 | 2 |
CNCc1nccnc1OC[C@H]1C[C@]12CCCOC2 | 1,897,079,604 | YMTZZZAZJHFDKL-RISCZKNCSA-N | 263.341 | 1.392 | 0 | 10 | CDAE | null | CNCc1nccnc1OC[C@H]1C[C@]12CCCOC2 | true | CCCC1CCCCC1CCC1CC12CCCCC2 | c1cnc(OCC2CC23CCCOC3)cn1 | 263.341 | 70.8837 | 1.3915 | 5 | 1 |
C[C@@]1(O)CCN(C(=O)C=Cc2cccs2)C[C@H]1O | 2,077,304,916 | REOUAVACURIRBE-DGCLKSJQSA-N | 267.35 | 1.106 | 0 | 10 | CDAE | null | C[C@@]1(O)CCN(C(=O)C=Cc2cccs2)C[C@H]1O | true | CC(CCC1CCCC1)C1CCC(C)(C)C(C)C1 | O=C(C=Cc1cccs1)N1CCCCC1 | 267.35 | 71.1806 | 1.1055 | 4 | 2 |
CSc1cccnc1C(=O)NCC1(C(=O)O)CC1 | 652,069,316 | GYXCHQFPZCCURA-UHFFFAOYSA-N | 266.322 | 1.398 | 0 | 10 | CDAE | null | CSc1cccnc1C(=O)NCC1(C(=O)O)CC1 | true | CCC1CCCCC1C(C)CCC1(C(C)C)CC1 | O=C(NCC1CC1)c1ccccn1 | 266.322 | 67.654 | 1.3981 | 4 | 2 |
C[C@@H]1OCC[C@@]1(NCC[C@@H]1CC(C)(C)CO1)C(=O)O | 2,345,528,865 | LJILFNQSEKRORJ-WDMOLILDSA-N | 271.357 | 1.413 | 0 | 10 | CDAE | null | C[C@@H]1OCC[C@@]1(NCC[C@@H]1CC(C)(C)CO1)C(=O)O | true | CC(C)C1(CCCC2CCC(C)(C)C2)CCCC1C | C1COC(CCNC2CCOC2)C1 | 271.357 | 71.1555 | 1.4134 | 4 | 2 |
Nc1cc(F)cnc1OCC1(C(F)F)CCNCC1 | 2,274,215,425 | QPMJYQFQTCANDZ-UHFFFAOYSA-N | 275.274 | 1.817 | 0 | 10 | CDAE | null | Nc1cc(F)cnc1OCC1(C(F)F)CCNCC1 | true | CC1CCC(CCC2(C(C)C)CCCCC2)C(C)C1 | c1ccc(OCC2CCNCC2)nc1 | 275.274 | 64.6431 | 1.8166 | 4 | 2 |
O=S(=O)(C1CCCCCC1)N1CCC(CO)CC1 | 2,043,213,470 | QRPNLGOROSASMD-UHFFFAOYSA-N | 275.414 | 1.743 | 0 | 10 | CDAE | null | O=S(=O)(C1CCCCCC1)N1CCC(CO)CC1 | true | CCC1CCC(C(C)(C)C2CCCCCC2)CC1 | O=S(=O)(C1CCCCCC1)N1CCCCC1 | 275.414 | 71.7926 | 1.7433 | 3 | 1 |
CC[C@@H](C)[C@@H](C(=O)O)N(C)c1ccnc(C(=O)OC)c1 | 2,174,973,590 | FOODICJEGMPHOS-SKDRFNHKSA-N | 280.324 | 1.804 | 0 | 10 | CDAE | null | CC[C@@H](C)[C@@H](C(=O)O)N(C)c1ccnc(C(=O)OC)c1 | true | CCC(C)C1CCCC(C(C)C(C(C)C)C(C)CC)C1 | c1ccncc1 | 280.324 | 74.8583 | 1.8037 | 5 | 1 |
C[C@@H](O)CC(C)(C)CNS(=O)(=O)C1CCC(O)CC1 | 2,101,537,879 | CAYORNZXEIZQCX-VOMCLLRMSA-N | 293.429 | 1.006 | 0 | 10 | CDAE | null | C[C@@H](O)CC(C)(C)CNS(=O)(=O)C1CCC(O)CC1 | true | CC(C)CC(C)(C)CCC(C)(C)C1CCC(C)CC1 | C1CCCCC1 | 293.429 | 75.2641 | 1.0064 | 4 | 3 |
COc1cccc(CN[C@@H]2CCO[C@@](C)(C(=O)O)C2)n1 | 1,646,238,233 | NSWFCIIZJDKQNY-QMTHXVAHSA-N | 280.324 | 1.202 | 0 | 10 | CDAE | null | COc1cccc(CN[C@@H]2CCO[C@@](C)(C(=O)O)C2)n1 | true | CCC1CCCC(CCC2CCCC(C)(C(C)C)C2)C1 | c1ccc(CNC2CCOCC2)nc1 | 280.324 | 72.6435 | 1.2021 | 5 | 2 |
CCn1cc([C@@H](O)c2cnc(OC)c(Cl)c2)nn1 | 2,259,054,677 | DAGOCGYUXHVKLE-JTQLQIEISA-N | 268.704 | 1.437 | 0 | 10 | CDAE | null | CCn1cc([C@@H](O)c2cnc(OC)c(Cl)c2)nn1 | true | CCC1CCC(C(C)C2CCC(CC)C(C)C2)C1 | c1cncc(Cc2c[nH]nn2)c1 | 268.704 | 65.5568 | 1.4367 | 6 | 1 |
CCCn1nccc1C(=O)N(CC)[C@@H]1CCN(C)C1 | 617,561,479 | MECSWEHVTKFTHR-GFCCVEGCSA-N | 264.373 | 1.459 | 0 | 10 | CDAE | null | CCCn1nccc1C(=O)N(CC)[C@@H]1CCN(C)C1 | true | CCCC1CCCC1C(C)C(CC)C1CCC(C)C1 | O=C(NC1CCNC1)c1ccn[nH]1 | 264.373 | 75.1305 | 1.4593 | 4 | 0 |
CCO[C@@H]1C[C@H](N2C(=O)[C@@H](C)N[C@H]2CC)C1(C)C | 300,619,966 | DFPDYJYWTPTCAU-WRWGMCAJSA-N | 254.374 | 1.746 | 0 | 10 | CDAE | null | CCO[C@@H]1C[C@H](N2C(=O)[C@@H](C)N[C@H]2CC)C1(C)C | true | CCCC1CC(C2C(CC)CC(C)C2C)C1(C)C | O=C1CNCN1C1CCC1 | 254.374 | 71.1227 | 1.7464 | 3 | 1 |
C[C@H](CNCc1nncs1)NC(=O)C(F)=C1CCCC1 | 1,669,273,926 | XDDZIODZJUYJNM-SECBINFHSA-N | 298.387 | 1.93 | 0 | 10 | CDAE | null | C[C@H](CNCc1nncs1)NC(=O)C(F)=C1CCCC1 | true | CC(CCCC1CCCC1)CC(C)C(C)C1CCCC1 | O=C(C=C1CCCC1)NCCNCc1nncs1 | 298.387 | 75.8224 | 1.93 | 5 | 2 |
CCC[C@H](CN)CNC(=O)c1ccn2c(C)nnc2c1 | 2,188,087,376 | OJEVCBKODVNKSK-LLVKDONJSA-N | 275.356 | 1.143 | 0 | 10 | CDAE | null | CCC[C@H](CN)CNC(=O)c1ccn2c(C)nnc2c1 | true | CCCC(CC)CCC(C)C1CCC2C(C)CCC2C1 | c1ccn2cnnc2c1 | 275.356 | 77.5096 | 1.14252 | 5 | 2 |
CCN(C[C@@H]1CCOC1)C(=O)[C@@H]1CNCC(C)(C)C1 | 1,968,784,054 | PLAVKMRSQILOAG-STQMWFEESA-N | 268.401 | 1.507 | 0 | 10 | CDAE | null | CCN(C[C@@H]1CCOC1)C(=O)[C@@H]1CNCC(C)(C)C1 | true | CCC(CC1CCCC1)C(C)C1CCCC(C)(C)C1 | O=C(NCC1CCOC1)C1CCCNC1 | 268.401 | 75.9377 | 1.5071 | 3 | 1 |
CNC(=O)Cc1ccccc1NC(=O)/C=C/[C@H]1CCCO1 | 1,345,633,396 | HQXDSYRCFNIKDY-MMQHEFTJSA-N | 288.347 | 1.649 | 0 | 10 | CDAE | null | CNC(=O)Cc1ccccc1NC(=O)/C=C/[C@H]1CCCO1 | true | CCC(C)CC1CCCCC1CC(C)CCC1CCCC1 | O=C(C=CC1CCCO1)Nc1ccccc1 | 288.347 | 80.9564 | 1.6488 | 3 | 2 |
CC[C@H](NC[C@H]1COC[C@@H]1O)c1cccc(C)n1 | 2,062,277,060 | GWKWGCMWYYEGIN-OBJOEFQTSA-N | 250.342 | 1.438 | 0 | 10 | CDAE | null | CC[C@H](NC[C@H]1COC[C@@H]1O)c1cccc(C)n1 | true | CCC(CCC1CCCC1C)C1CCCC(C)C1 | c1ccc(CNCC2CCOC2)nc1 | 250.342 | 70.3245 | 1.43802 | 4 | 2 |
O=C(O)[C@]1(N[C@@H]2CC23CCOCC3)C[C@H]2CCC[C@H]21 | 2,347,882,742 | RQGVERHOOYOIFB-BLTAXRJOSA-N | 265.353 | 1.789 | 0 | 10 | CDAE | null | O=C(O)[C@]1(N[C@@H]2CC23CCOCC3)C[C@H]2CCC[C@H]21 | true | CC(C)C1(CC2CC23CCCCC3)CC2CCCC21 | C1CC2CC(NC3CC34CCOCC4)C2C1 | 265.353 | 69.8415 | 1.7885 | 3 | 2 |
CN(C)[C@H]1[C@@H]2CN([C@](C)(CN)CC3CCC3)C[C@@H]21 | 384,950,836 | VITWYPWQZMWORB-YJNKXOJESA-N | 251.418 | 1.386 | 0 | 10 | CDAE | null | CN(C)[C@H]1[C@@H]2CN([C@](C)(CN)CC3CCC3)C[C@@H]21 | true | CCC(C)(CC1CCC1)C1CC2C(C1)C2C(C)C | C1CC(CCN2CC3CC3C2)C1 | 251.418 | 75.4454 | 1.3858 | 3 | 1 |
COCc1cc([C@@]2(N)CCOC(C)(C)C2)ccn1 | 2,219,099,404 | CCTXEPUSSQEADL-CQSZACIVSA-N | 250.342 | 1.971 | 0 | 10 | CDAE | null | COCc1cc([C@@]2(N)CCOC(C)(C)C2)ccn1 | true | CCCC1CCCC(C2(C)CCCC(C)(C)C2)C1 | c1cc(C2CCOCC2)ccn1 | 250.342 | 70.0804 | 1.971 | 4 | 1 |
COc1ccc(CN2CC(=O)NC[C@@H]2C)c(F)c1 | 2,060,839,390 | CXOVPCJDNXSWFP-VIFPVBQESA-N | 252.289 | 1.155 | 0 | 10 | CDAE | null | COc1ccc(CN2CC(=O)NC[C@@H]2C)c(F)c1 | true | CCC1CCC(CC2CC(C)CCC2C)C(C)C1 | O=C1CN(Cc2ccccc2)CCN1 | 252.289 | 65.8337 | 1.1546 | 3 | 1 |
C[C@@H]1CC[C@H](N(C)C(=O)[C@]2(CN)CCCOC2)CS1 | 710,405,307 | QEMSDVMBGTZPTA-DYEKYZERSA-N | 286.441 | 1.484 | 0 | 10 | CDAE | null | C[C@@H]1CC[C@H](N(C)C(=O)[C@]2(CN)CCCOC2)CS1 | true | CCC1(C(C)C(C)C2CCC(C)CC2)CCCCC1 | O=C(NC1CCCSC1)C1CCCOC1 | 286.441 | 79.2524 | 1.4844 | 4 | 1 |
CC(C)(C)OC(=O)N[C@@H]1COC2(CCC2)C[C@H]1C(=O)O | 1,848,350,860 | FOOBLNODEVEAQG-NXEZZACHSA-N | 285.34 | 1.924 | 0 | 10 | CDAE | null | CC(C)(C)OC(=O)N[C@@H]1COC2(CCC2)C[C@H]1C(=O)O | true | CC(CC1CCC2(CCC2)CC1C(C)C)CC(C)(C)C | C1CCC2(CCC2)OC1 | 285.34 | 71.4345 | 1.9235 | 4 | 2 |
CC(C)Cc1n[nH]c(=N[C@H]2CNCC(C)(C)C2)s1 | 1,922,759,164 | KNMAMQITVPHVFO-SNVBAGLBSA-N | 268.43 | 1.959 | 0 | 10 | CDAE | null | CC(C)Cc1n[nH]c(=N[C@H]2CNCC(C)(C)C2)s1 | true | CC(C)CC1CCC(CC2CCCC(C)(C)C2)C1 | c1n[nH]c(=NC2CCCNC2)s1 | 268.43 | 75.6254 | 1.9585 | 4 | 2 |
CCc1ccc(NC(=S)N[C@H]2CCNC2=O)cc1 | 849,266,262 | CZWMFYCALZCPTL-NSHDSACASA-N | 263.366 | 1.424 | 0 | 10 | CDAE | null | CCc1ccc(NC(=S)N[C@H]2CCNC2=O)cc1 | true | CCC1CCC(CC(C)CC2CCCC2C)CC1 | O=C1NCCC1NC(=S)Nc1ccccc1 | 263.366 | 76.5911 | 1.4239 | 2 | 3 |
C[C@@H](N)c1c(F)cccc1N1C[C@@H]2C[C@H]1[C@H]2CO | 2,311,887,670 | ZEMGIKQWDMXXCR-QYTUQVAYSA-N | 250.317 | 1.662 | 0 | 10 | CDAE | null | C[C@@H](N)c1c(F)cccc1N1C[C@@H]2C[C@H]1[C@H]2CO | true | CCC1C2CC1C(C1CCCC(C)C1C(C)C)C2 | c1ccc(N2CC3CC2C3)cc1 | 250.317 | 68.8192 | 1.6624 | 3 | 2 |
CCCN[C@@H]1COC[C@H]1CN1CCCN(CC)C[C@H]1C | 320,624,229 | AKGGGFCLZHCOOI-BZUAXINKSA-N | 283.46 | 1.417 | 0 | 10 | CDAE | null | CCCN[C@@H]1COC[C@H]1CN1CCCN(CC)C[C@H]1C | true | CCCCC1CCCC1CC1CCCC(CC)CC1C | C1CNCCN(CC2CCOC2)C1 | 283.46 | 84.1567 | 1.4171 | 4 | 1 |
Cn1nccc1-c1ccccc1CN[C@H]1C[C@@H](CO)C1 | 631,197,756 | MEJLVYTXDZCWFR-XBXGTLAGSA-N | 271.364 | 1.948 | 0 | 10 | CDAE | null | Cn1nccc1-c1ccccc1CN[C@H]1C[C@@H](CO)C1 | true | CCC1CC(CCC2CCCCC2C2CCCC2C)C1 | c1ccc(-c2ccn[nH]2)c(CNC2CCC2)c1 | 271.364 | 79.0815 | 1.9476 | 4 | 2 |
Cc1nn(C)cc1C(=O)NC[C@@H]1C[C@@H]2CCCC[C@H]2N1 | 2,241,004,968 | HLGUMIWLVMGQOE-SGMGOOAPSA-N | 276.384 | 1.379 | 0 | 10 | CDAE | null | Cc1nn(C)cc1C(=O)NC[C@@H]1C[C@@H]2CCCC[C@H]2N1 | true | CC1CC(C)C(C(C)CCC2CC3CCCCC3C2)C1 | O=C(NCC1CC2CCCCC2N1)c1cn[nH]c1 | 276.384 | 77.5649 | 1.37902 | 4 | 2 |
CCC[C@H]1COC[C@]1(NCc1ncco1)C(=O)O | 2,323,990,007 | MNBTUDUZDXHPOC-JOYOIKCWSA-N | 254.286 | 1.034 | 0 | 10 | CDAE | null | CCC[C@H]1COC[C@]1(NCc1ncco1)C(=O)O | true | CCCC1CCCC1(CCC1CCCC1)C(C)C | c1coc(CNC2CCOC2)n1 | 254.286 | 62.9265 | 1.0341 | 5 | 2 |
CN(C[C@H]1CC1(C)C)C(=O)NCCOC1CCOCC1 | 927,502,594 | NDOBQXZHLZLQRV-GFCCVEGCSA-N | 284.4 | 1.87 | 0 | 10 | CDAE | null | CN(C[C@H]1CC1(C)C)C(=O)NCCOC1CCOCC1 | true | CC(CCCCC1CCCCC1)C(C)CC1CC1(C)C | O=C(NCCOC1CCOCC1)NCC1CC1 | 284.4 | 77.7097 | 1.8695 | 3 | 1 |
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