CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
142,427,896 | COC(=O)C(C)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3cc(Cl)ccc3n2C)cc1 |
163,550,877 | CC(C)(C)c1n[nH]c(Cc2ccccc2)n1 |
154,969,940 | C=C(CCc1ccc(F)cc1C(=C)C)NCCN(C)c1cc(C2CC2)nc2cc(C(C)CC(C)(F)CCC)nn12 |
68,112,334 | c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4cc(-c6ccc7c(c6)c6ccccc6n7-c6cccc7ccccc67)ccc4n5-c4ccc5oc6ccccc6c5c4)ccc32)cc1 |
142,069,433 | C=C(OCC)c1ccc(N)cc1.C=CCC |
6,378,828 | CCOC(=O)N/N=C(/C)c1ccc(NC(=O)c2ccco2)cc1 |
149,576,283 | C[C@]1(Nc2ncc(Cl)cn2)CCNC1 |
57,474,052 | CC(c1ccc(OCc2ccc(S(C)(=O)=O)cc2)cc1Cl)C(O)(c1cnc2ccccc2c1)C(F)(F)F |
25,017,180 | CC(=O)/C=C/[C@](C)(O)C1CC[C@H]2C3=CC(=O)[C@H]4CC(=CC[C@H](O)C4)[C@H]3CC[C@]12C |
140,765,661 | CC(C)CCC1=CC(=CC2=C([O-])C(=Cc3cc(C(C)C)[s+]c(C(C)C)c3)C2=O)C=C(CCC(C)C)S1 |
155,414,858 | CCc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Br)c(NCCCNC(=O)C2COC2)n1 |
100,570,938 | C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 |
141,113,091 | CC(C)N(CCO)Cc1ccc2cc(OCCCCc3cccc(Cl)c3)ccc2c1 |
160,170,396 | COc1cccc(-c2cnn3c(NCc4ccccn4)ccnc23)c1.ClCc1ccccc1-c1cnn2c(NCc3cccs3)ccnc12 |
95,905,747 | C[C@@H]1Oc2ccccc2O[C@H]1C(=O)N(CCC(N)=O)c1ccccc1 |
144,236,374 | C/C=c1/cccc/c1=C/N.CC.CC |
159,969,276 | CC1CCC(C2COC(c3cc(F)c(OCF)c(F)c3)OC2)CC1.[H][H] |
45,944,903 | CCCN(CCC)C(=O)c1csc(CN(Cc2ccc(F)cc2)Cc2ccc(Cl)cc2)n1 |
71,235,895 | COc1ncc(-c2cccc3cc([C@H](C)Nc4ncnc5scnc45)n(-c4ccon4)c(=O)c23)cn1 |
125,521,879 | Cc1ccc(C)c(-c2csc3ncn([C@H]4CCCCNC4=O)c(=O)c23)c1 |
138,674,478 | Cc1ccc(C(=O)NCC(F)(F)Cc2ccc(-c3ccccc3F)cc2)cn1 |
135,605,463 | Cc1cc(/N=C/c2c(O)[nH]c3cccc(C)c23)ccc1NCCN(C)C |
118,194,031 | FC1(F)CC(Oc2ncc(Br)cc2Cl)C1 |
168,168,379 | CC.Cc1ccc(N2CC3CC2C3)nc1 |
45,999,394 | O=C(NCc1ccco1)c1cccc(Nc2c(Oc3ccc4c(c3)CCC4)cnn(-c3cccc(Cl)c3)c2=O)c1 |
757,543 | Cc1ccc(C(=O)N2CCCC[C@H]2C(=O)O)o1 |
159,599,539 | CC(=O)C/N=C(\C)N.CC(=O)CN=C(N)N.[H]/N=C(\C)CNCC(C)=O.[H]/N=C(\C)CNCC(C)=O |
94,155,099 | CCC[C@@H](C)NC(=O)Cn1cc(Br)ccc1=O |
134,607,506 | CC(C)COC(=O)C(=CC1CCC1)C(=O)OCC(C)C |
70,133,254 | CN(C)c1cccc2c(S(=O)(=O)C3=CC(C)(C)NC3(C)C)cccc12 |
87,109,683 | CC(C)CC(C=O)N1CCCC1 |
135,323,875 | CNCC(O)C(O)C(O)C(O)CO.CS(=O)(=O)O |
54,670,459 | CN[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1c1cccc(N(C)c2ccccc2)c1 |
68,627,957 | Cc1nn(COCC[Si](C)(C)C)c(C(F)(F)F)c1Br |
162,365,330 | CCN(CC)Sc1ccc(SN2CCCC(C(=O)N(C)C3COC3)C2)cc1 |
155,018,476 | CC1(C)c2ccccc2-c2ccc(C3C=C(C4=CCC=C4)N=C(c4ccc(-c5nc6c(c7oc8ccccc8c57)C=CCC6)cc4)C3)cc21 |
161,220,744 | Cc1c(F)ccc(-c2c(Cl)sc3c2C(=O)C(Cl)(c2ccccc2)C(=O)N3)c1O.Cc1ccc(-c2c(Cl)sc3c2C(=O)C(Cl)(c2ccccc2)C(=O)N3)c(O)c1F |
11,178,961 | C[n+]1c(CCc2ccccc2)cccc1CCc1ccccc1 |
153,582,279 | [B]c1cc2ccc(C3CC3)nc2cc1F |
155,699,695 | CC(C)[C@H](C)N1CC(N2Cc3ccc4[nH]cc(F)c4c3C2=O)C1 |
11,943,158 | CNCc1cn(C[C@H]2C[C@H]3CCN2C[C@@H]3C(=O)N2CCCC2)nn1 |
54,994,594 | O=C(c1cccc(Cl)c1)N(CCO)C1CCCC1 |
87,365,462 | CN(C)C(=O)CC(OS(=O)(=O)CCCN)C(C)(C)[C@@H](O)C(=O)O |
92,864,422 | C[C@H]1CCCCN1S(=O)(=O)c1ccc2nc(N3CCN(c4ccccc4F)CC3)ccc2c1 |
121,415,656 | COc1ccc(C2=C(C(=O)c3ccc(OCCN4CC(CF)C4)cc3)c3ccc(OC)cc3CC2)cc1 |
68,758,255 | CC(=O)c1ccc2nc(Oc3cccc(OC(F)(F)F)c3)ccc2c1 |
89,937,957 | C/C(F)=C(\F)c1ccc(-c2ccc(C3CCC(C4CCC(c5cc(F)c(F)c(F)c5)OC4)CC3)c(F)c2)cc1 |
71,332,722 | Cc1cc(C)c(CCC(C)CCCC(C)CCCC(C)C)s1 |
10,297,711 | Cc1cc(Nc2nc(Nc3nc4ccccc4[nH]3)nc3c2CCN(Cc2ccccc2)C3)n[nH]1 |
73,793,502 | C=CCC(=NNC1=Nc2ccc(F)cc2C(c2ccccc2Cl)=NC1)C(=O)OC |
6,620,635 | O=S(=O)(Nc1ccc(O)c(Sc2nc3ccccc3s2)c1)c1ccccc1 |
20,745,961 | CCC(CC)(c1ccc(OC)cc1)c1ccc(OC)cc1 |
90,210,903 | C=C(CC)OC(F)(F)F |
46,089,584 | COc1ccc(OC)c(-c2cnc(-c3ccc(CNC(=O)c4cnc5c(c(C)nn5C)c4Cl)cc3)[nH]2)c1 |
129,049,178 | C#SC(=O)N(C)c1cccc(CC)c1COc1ccc(CC)cc1C |
20,070,179 | CCCCCCCCCCCCCC(=O)OCC(C)(COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC |
117,635,741 | CO[C@](C)(C[C@@H](C)C=O)[C@H](O[C@@H]1O[C@H](C)CC(N)C1OC#P)[C@@H](C)C1=C(C)C(=O)OC(C)(C)O1 |
124,118,249 | CC(=O)N(/C=C/C=C/C1=Nc2ccc3cc(S(=O)(=O)O)ccc3c2C1(C)C)c1ccccc1 |
58,793,782 | CCC1CC2OC3C(CC)OC(OC4C(CC)OC(OC5C(CC)OC(OC6C(CC)OC(OC7C(CC)OC(OC8C(CC)OC(OC9C(CC)OC(OC1C(C)C2C)C(C)C9C)C(C)C8C)C(C)C7C)C(C)C6C)C(C)C5C)C(C)C4C)C(C)C3C |
141,675,265 | c1ccc(-c2ccc3cc(-c4ccc5c6ccccc6c6c7cc(-c8cc9ccc(-c%10ccccc%10)cc9c9ccccc89)ccc7c7ccccc7c6c5c4)c4ccccc4c3c2)cc1 |
124,310,238 | COc1ccc2ccccc2c1/C=C1\S/C(=N\C(C)C)N(C(C)C)C1=O |
163,470,756 | CCCC[Sn](CCCC)(CCCC)c1ncco1.COC(=O)C1CCC(C(C)=O)C1.COC(=O)C1CCC2(C1)C(=O)c1c(sc(-c3ncco3)c1C)N(CC(OC1CCOCC1)c1ccccc1OC)C2=O.COC(=O)C1CCC2(C1)C(=O)c1c(sc(Br)c1C)N(CC(OC1CCOCC1)c1ccccc1OC)C2=O.COc1ccccc1C(CN1C(=O)C2(CCC(C(=O)O)C2)C(=O)c2c1sc(-c1ncco1)c2C)OC1CCOCC1.COc1ccccc1C(CN1C(=O)C2(CCC(C(=O)O)C2)C(=O)c2c1sc(-c1ncco1... |
170,161,465 | CCCCCCCCCCCCCCCCC(O)(CC)C(C)CC(C)(C)C |
161,720,692 | CCCCSCSc1nc(-c2cccnc2)cc(-c2ncsc2C)c1C#N.CCCC[S+]([O-])CSc1nc(-c2cccnc2)cc(-c2ncsc2C)c1C#N |
125,477,525 | CCOC(=O)/C=C(/CSC(F)(F)F)OCC |
135,266,561 | CCn1c(C)c([S+](C)[O-])c(-c2cccc(N3CCN(c4ccc(NSc5ccc(NCCSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)c2)c1-c1ccc(Cl)cc1 |
8,098,529 | C[C@H](C(=O)N1CCCc2ccccc21)n1nc(-c2cccs2)oc1=O |
169,852,419 | CC(C)(CO)c1c(C2CCCOC2)c2c(O)cccc2n1-c1ccc(F)cc1 |
153,495,131 | c1ccc([Si](c2ccccc2)(c2ccccc2)c2cccc(-c3nc(-c4cccc5oc6ccccc6c45)nc(-n4c5ccccc5c5ccccc54)n3)c2)cc1 |
53,697,609 | c1ccc(C(=C(c2ccccc2)c2nc3cccc(-c4ccccc4)c3o2)c2ccccc2)cc1 |
45,880,653 | CCOC(=O)c1cc2cc(NC(=O)Cn3ncc4ccccc4c3=O)ccc2s1 |
157,101,700 | CC(C)Cc1cc(-c2cc3c(cc(-c4cc(CC(C)C)c(Br)s4)c4nsnc43)c3nsnc23)sc1Br.CC(C)Cc1cc(-c2cc3c(cc(-c4cc(CC(C)C)c(Br)s4)c4nsnc43)c3nsnc23)sc1Br.Cc1cc2c(C)cc3c(cc(C)c4cc(-c5sc(-c6cc7c(cc(-c8cc(CC(C)C)c(C)s8)c8nsnc87)c7nsnc67)cc5CC(C)C)sc43)c2s1.Cc1cc2c(C)cc3c(cc(C)c4cc(-c5sc(-c6cc7c(cc(-c8cc(CC(C)C)c(C)s8)c8nsnc87)c7nsnc67)cc5CC(... |
143,130,065 | CCOCn1cc(-c2ccnc(NC3CCC(C4CCCCCCCC4)CC3)n2)n(-c2cccc(C)c2)c1=O |
47,480,655 | COc1cc(Cl)c(C)cc1NC(=O)N1CCC[C@@H]1CO |
164,820,757 | [H]N=S(N)(=O)C1CCC1 |
23,279,820 | CCCCc1nc(N)c2[nH]cnc2n1 |
157,302,902 | CCCC[C@H](NC(=O)[C@H](Cc1ccc(CS(=O)(=O)O)cc1)NC(=O)C[C@H](NC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CC[C@H](CC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)C(=O)CN[C@@H](CCCC)C(=O)N(C)[C@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O |
58,118,892 | CCc1ccc(C(=O)Nc2ccc(F)c([C@]3(C(F)F)COCC(N)=N3)c2)nc1 |
88,159,942 | O=Cc1ccccc1-c1ccc(OCc2cccc(C(CC3=NCCN3)c3ccccn3)c2)cc1 |
164,788,804 | [Pt+2].[c-]1ccccc1-c1[c-]c(-n2c3ccccc3c3ccc(-c4ccccn4)nc32)ccc1 |
153,940,205 | CC(C)=CCn1c(N2CCC[C@H](N)C2)nc2[nH]c(=O)n(C)c(=O)c21 |
91,890,539 | CCc1nc(-c2c3n(c(=O)n(CC(=O)Nc4cccc(C)c4)c2=O)CCCCC3)no1 |
97,468,114 | COC[C@H]1CN(S(=O)(=O)c2ccccc2C)Cc2cn(C)nc21 |
268,453 | CC1(N)COP(=O)(NCc2ccccc2)OC1.CCC1([N+](=O)[O-])COP(=O)(O)OC1 |
159,206,331 | CCOc1ccc(-c2nc(C3(C)CCN(c4ncnc5c4C=C(c4ccc(C(=O)CC)nc4)C5)CC3)[nH]c2C)cc1 |
145,731,456 | COCCCOc1ccc(C2CCN(C(=O)OOC)CC2OCc2ccc3c(c2)N(CCCOC)CCO3)cc1 |
163,901,027 | CSCC/C=C\CN |
155,252,366 | Nc1ncnn2c(-c3ccc(Cl)c(C(=O)N[C@@H]4CN(C(=O)c5ccc(F)cc5F)C[C@@H]4F)c3)cc(C(F)(F)F)c12 |
166,756,959 | O=C1Cc2cc(F)ccc2N1C=C1CNC1 |
100,664,508 | CC(C)OCCS(=O)(=O)N1C[C@@H](O)C[C@H]1c1ccc(F)c(F)c1 |
142,788,406 | CNCC(Nc1ncnc2c(C(=O)O)cccc12)c1cccc(NC(=O)c2ccc(Br)cc2)c1 |
100,274,485 | CCN1c2cc(C)c(/C=C3/SC(=O)NC3=O)cc2[C@@H](C)CC1(C)C |
1,297,076 | CCN(CC)C(=O)COc1ccc2c(C)c(CC(=O)OC)c(=O)oc2c1 |
19,807,306 | CCOC(=O)/C(=C/C(C)C)Cc1ccc(F)cc1 |
125,022,502 | COc1ccc([C@H]2CNCCN2C(=O)Cc2csc(C)n2)cc1 |
160,851,551 | C=C1Cc2ccc(Br)cc2C1=O.C=C=N[Si](C)(C)C.C=CC=C.N#Cc1cccc(B(O)O)c1.O=C1c2cc(Br)ccc2CC12CC=CCC2.[C-]#[N+]c1cccc(-c2ccc3c(c2)C(=O)C2(CC=CCC2)C3)c1.[C-]#[N+]c1cccc(-c2ccc3c(c2)C(=O)C2(CCCCC2)C3)c1.[C-]#[N+]c1cccc(-c2ccc3c(c2)C2(N=C(N)N(C)O2)C2(CCCCC2)C3)c1 |
88,611,456 | COC(=O)/C=C(/C)CCc1c(C)c(OC)c(C)c(C)c1OC |
96,382,191 | CCCSc1ncc(CN2CCC[C@](O)(CN3CCCC3)C2)cn1 |
124,510,298 | COc1cccc([C@@]2(O)CCCSC2)c1 |
71,218,176 | CCCn1c(=O)n(CCCn2nnc(Cc3ccc(OC(F)(F)F)cc3)n2)c(=O)c2[nH]c(C)nc21 |
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