CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
10,428,590 | Cc1c(N2CCNCC2)c(F)c2c(c1N)c(=O)c(C(=O)O)cn2C1CC1 |
170,277,746 | CC1(C)CCC(C)(C)c2cc(-c3ccccc3-n3c4cccc(N(c5ccccc5)c5ccc(-c6cccc7ccccc67)cc5)c4c4c5ccccc5ccc43)ccc21 |
167,235,355 | c1ccc(-c2ccc(-c3ccc(N(c4ccc5sc6ccccc6c5c4)c4cc(-c5ccc6ccccc6c5)ccc4-c4ccccc4)cc3)cc2-c2ccccc2)cc1 |
125,440,316 | CN(C(=O)NCc1cc2ccc(F)cc2[nH]c1=O)[C@@H]1CCS(=O)(=O)C1 |
88,095,117 | CC1CN(C(=O)O)C(c2ncnc3ccccc23)C(C)N1.Clc1ncnc2ccccc12 |
88,998,511 | O=C(NC1=NCC(Cl)S1)N(C1CCCCC1)C1CCN(S(=O)(=O)c2ccccc2)CC1 |
63,203,551 | CCNS(=O)(=O)c1ccccc1CC#N |
11,874,467 | C=C[C@]1(O)CC[C@@H]2[C@@H]3C[C@H](F)[C@@]4(O)C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]21C |
145,359,012 | CC(C)(C)OC(=O)NCC[C@H](CCN(CC(CCc1ccccc1)CCc1ccccc1)C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C |
126,636,237 | C=C1C(OCc2c(F)cccc2F)=CC=CN1C(=C(C)C)/C(C)=C/C=N/C(C)C |
70,712,883 | Cn1ccnc1CN1CCCC12CCN(c1ccccn1)CC2 |
87,690,387 | CC(=S)CCCCCCCCCCCCCCN |
125,845,547 | O=C(N/N=C\c1cccc(C(F)(F)F)c1)c1ccc(CN2CCN(Cc3ccccc3)CC2)cc1 |
25,452,784 | O=C(CC1CC1)N1CCC[C@H](CCc2c(F)cccc2F)C1 |
140,518,638 | CC(C)CCC(=O)NC(Cc1ccc(-c2ccc3ccccc3c2)cc1)C(=O)N[C@@H](CC(C)C)C(N)=O |
146,575,242 | Clc1ccc(Nc2nc(Cl)nc3c2ncn3C2CCCO2)cc1 |
56,595,481 | CC(C)(C)OC(=O)N[C@H]1C=C[C@H]2C[C@@H]1C(=O)O2 |
23,443,856 | CCCC(c1ccccc1)C(c1ccccc1)(c1ccccc1)c1ccccc1 |
1,275,901 | O=C(NC1CCCCCC1)[C@@H]1CCC(=O)N1C(=O)OCc1ccccc1 |
134,289,402 | Cc1cccc2c1OC1(CCCC1)OC2CO |
40,499,608 | CCOCCn1c(CN2C[C@@H](C)C[C@H](C)C2)nc2c1c(=O)n(C)c(=O)n2C |
67,207,278 | CC(=O)N1c2ccc(-c3cnn(CCN(CC(C)(C)C)C(=O)O)c3)cc2[C@H](Nc2cc(C)ccn2)C[C@@H]1C |
129,038,585 | CCOc1cccc(NC(=S)OC)c1COc1ccc(C)cc1Br |
159,122,711 | CC(C)CCCCCCCCCCCCCCCc1cccc(C(=O)OC(C)C)c1C(=O)O |
159,755,710 | C.C[C@@H]1C[C@H]2C(=O)N([C@H](COC(C)(C)C)C(=O)NCc3ccc(Cl)c(Cl)c3)CCC(CCc3ccccc3)N2C1.N[C@@H]1C[C@H]2C(=O)N([C@H](CO)C(=O)NCc3ccc(Cl)c(Cl)c3)CCC(CCc3ccccc3)N2C1 |
167,510,657 | CNCC1(N(C)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3cc(-c4cc(O)cc(Cl)c4C4CC4)c(F)cc23)CC1 |
68,254,159 | CC1(C)C/C(=C\Nc2nc3ccccc3o2)CC(F)(F)C1 |
169,675,422 | CCOc1c(C(N)=O)cc([C@@](O)(CNC(=O)c2cc(OC)c3nn(C(F)F)cc3c2)C2CC2)nc1-c1cc(Br)c(F)cc1F |
88,221,445 | C=CCC(/C=C\C)=C\C(=C/NC)B(O)O |
159,908,342 | CC(=O)CCC[C@@H](NC(=O)OC(C)(C)C)C(=O)OCC(Cl)(Cl)Cl.CC(C)(C)OC(=O)N[C@H](CCCC(=O)CBr)C(=O)OCC(Cl)(Cl)Cl |
46,090,534 | CCCN(CCC)C(=O)c1cccc(-n2nc(-c3nnc(C)o3)cc2CCC(C)C)c1 |
139,951,879 | CCCCCCC1CCC(CCC2=Cc3cc(F)c(-c4ccc(OC(F)(F)F)cc4)c(F)c3CC2)CC1 |
67,900,807 | NN(C1=NCCS1)c1ccc(OC(F)(F)C(F)(Cl)Cl)cc1 |
160,772,091 | C#C[C@@H](C)OC(C)=O.C#C[C@@H](C)O[Si](C)(C)C.C[C@@H](O)C#C[Si](C)(C)C |
17,715,832 | CCOCCCNC(=O)c1cc2ccc(OC)cc2nc1C |
153,744,711 | c1c2c(cc3c1OCO3)C1(CCC2)CNCN1 |
57,553,240 | c1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4ccc(N(c5ccccc5)c5ccc(-c6ccccc6)cc5)s4)s3)cc2)cc1 |
6,211,234 | S=c1[nH]ncn1/N=C\c1cc(Br)c(Br)s1 |
132,157,998 | CCCCCOC(=O)c1ccccc1/C=N/N(C)c1nc(-c2ccccc2Cl)cs1 |
125,990,830 | C=CCc1cc(/C=C(/C#N)C(=O)Nc2ccc(C)c(Cl)c2)cc(Br)c1OCC |
92,575,562 | C1=C(CN[C@H]2[C@@H]3CCCC[C@@H]3[C@@H]2c2ccccc2)COCC1 |
126,379,795 | O=C(COc1cccc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)c1)Nc1ccccc1F |
145,449,772 | Cn1c2ccc3c(c4ccccc4n3-c3ccccc3)c2c2ccc3c(c4ccccc4n3-c3ccccc3)c21 |
1,523,757 | CCOc1ccc([C@H]2C(=C(O)c3ccccc3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc1 |
58,408,152 | CCOc1cc(CN2CC[C@H]3C(CC(=O)OCc4ccccc4)CC[C@H]32)cc(OC)c1-c1ccc(F)cc1 |
168,177,511 | O=[N+]([O-])c1cnc(Br)cc1NC1CCCC1 |
1,251,938 | O=C(NCCN1CCOCC1)c1nn2c(C(F)(F)F)cc(-c3ccco3)nc2c1Br |
89,100,297 | C=C(C#N)C(=O)NCC |
69,104,162 | O=C(O)c1ccc(-c2ccc(CCNC[C@@H](O)c3ccccc3)cc2)cc1-c1ccccn1 |
89,996,850 | O=C1C(Oc2ccc(C3CC3)cc2)=CCN1C1CC(OCCO)C1 |
168,826,360 | O=C(O)c1cccc(OCC(F)(F)C(F)(F)C(F)(F)CO)c1 |
170,692,804 | C1COCCO1.O=c1[nH]cnc2cc(-c3ccccc3F)c(Cl)cc12 |
93,914,805 | Cc1nc(CCNC(=O)CC[C@H]2NC(=O)NC2=O)cs1 |
69,399,999 | CC1CN(Cc2ccc(C(=O)O)cc2)CCN1CC(=O)Nc1ccc(Oc2ccccc2)cc1 |
97,940,884 | CC(=O)N1CCN(C(=O)CCN2Cc3ccccc3C2)C[C@H](O)C1 |
126,308,646 | Cc1ccc(-n2cccc2C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1C |
89,310,223 | CC(=O)CC(C)=O.[Sc] |
118,091,930 | CCOC(=O)c1cn(-c2ccc3c(c2)n(C)c(=O)n3C)c(=O)n([C@H]2CCc3c2cccc3C(F)(F)F)c1=O |
154,584,544 | Cc1cc(F)ccc1N1CCN(Cc2ccc3c(c2)NC(=O)C2CCCN=C32)CC1 |
130,389,275 | C/C=N\C=C/C1=C(C(=O)CC)CN(C(C)c2cnc(OCC(F)F)c(C)c2)C1=O |
146,216,007 | CC(NC(=O)Nc1cc2cnn(-c3cnn(C)c3)c2cn1)c1cccc(Cl)c1 |
46,228,196 | NCCCCCCCCCCCNCc1c2c(nc3ccccc13)-c1cc3ccccc3c(=O)n1C2 |
137,646,384 | CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1cccc(OCc2ccccc2)c1)B(O)O |
31,066,639 | C=CCNC(=O)Nc1ccc(OC)cc1[N+](=O)[O-] |
161,202,906 | [Y].[Y].[Y].[Y].[Y].[Y].c1cc(-c2ccc3ccccc3c2)cc(-c2c3ccccc3c(-c3ccc(-c4ccc5ccccc5c4)cc3)c3ccccc23)c1.c1ccc(-c2c3ccccc3c(-c3ccc(-c4ccc5ccccc5c4)cc3)c3ccccc23)cc1.c1ccc(-c2c3ccccc3c(-c3ccccc3)c3cc(-c4cccc(-c5cc6ccccc6c6ccccc56)c4)ccc23)cc1.c1ccc(-c2ccc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)cc2)cc1.c1ccc(-c2cccc(-c3c4ccccc4c(-... |
130,236,125 | CCCCCCCC1(CCCCCCC)c2cc(Nc3cccc(-c4ccccc4)c3)ccc2-c2cc3ccc(N(c4cccc(-c5ccccc5)c4)c4ccc5ccccc5c4)cc3cc21 |
100,327,320 | COc1ccccc1OCCNC(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O |
162,756,071 | COC(=O)C[C@H](NC(=O)CNC(=O)CCCN(C(=O)OC(C)(C)C)c1cc(C)c(C)cn1)c1ccc(C2C3=C(CCCC3)C(O)=CC2C)cc1 |
146,401,051 | CC(C)(C)c1cccn1C1(C(=O)C(C(=O)O)C(=O)O)CCCCC1 |
57,761,033 | Fc1ccc(-c2nc(N3CCCC3)nc(N3CCN(c4ncccc4C(F)(F)F)CC3)n2)c(F)c1 |
146,650,984 | COc1cc2nc(N)n3nc([C@@H]4CCCN(c5cnn(CC6(O)CCC6)c5)C4)nc3c2cc1F |
58,273,694 | c1cc(-c2ccc3ccc4c(-c5ccc6ccc7cccnc7c6n5)ccc5ccc2c3c54)cc(-n2c3ccccc3c3ccccc32)c1 |
156,662,128 | COc1ccc(CN(c2nn(C)c3c(-n4c([C@@H](Cc5cc(F)cc(F)c5)C(C(N)=O)n5nc(C(F)F)c6c5C(F)(F)[C@@H]5C[C@H]65)nc5ncc(C#N)cc5c4=O)ccc(Cl)c23)S(C)(=O)=O)cc1 |
124,852,398 | C[C@@H](CN1CCOCC1)C(=O)NCCc1cscn1 |
145,395,871 | C=C(/N=C\C1=C(C(C)CC)N(C)CCN(c2cccc(CCN(C)Cc3ccccc3)c2)C1=O)NCC |
89,060,488 | CO[C@@H]1C[C@H](C(C)=O)C[C@H]1ON(O)O |
69,103,775 | CCCCCCCCCCCc1ccsc1-c1cccs1 |
162,093,420 | C=CCn1c(=O)n(CC2CO2)c(=O)n(CC2CO2)c1=O.O=c1n(CC2CO2)c(=O)n(CC2CO2)c(=O)n1CC1CO1 |
118,464,809 | COc1cc(C2(C)CCCc3nc(SCc4c(F)cncc4F)n(-c4ccc(F)cc4)c32)ccc1Cl |
147,079,818 | CC(=Nc1ccccn1)C(=CN)C(=O)Nc1ccc(N2CCC(N3CCOCC3)CC2)c(C#N)c1 |
141,666,600 | CCCCC1CCC([SiH](C)[SiH](C)C2CCC3C2CC2CCCC2C3c2ccccc2)C1 |
6,348,856 | O=C(O)[C@@H]1[C@@H](C(=O)O)C1(Cl)Cl |
125,983,118 | COc1cc(/C=c2/sc3nc4c(C)cc(C)cc4n3c2=O)cc(OC)c1OC(C)=O |
135,531,768 | O=C(CSc1nc2ccccc2c(=O)[nH]1)Nc1ccc2[nH]c(=O)[nH]c2c1 |
145,340,086 | NCC1=C(c2ccc(C(F)F)cn2)CC(c2ccc(C(F)(F)F)cc2)(C(F)(F)F)NC1=O |
28,809,504 | CCN(C)c1ccc(C(=O)NCCCc2ccccn2)cn1 |
89,471,076 | C=C[C@@H]1CCN(C(=O)OCC(F)(F)CO)C[C@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1 |
9,363,322 | Cc1ccc2cc(Cn3cc(Br)ccc3=O)c(Cl)nc2c1C |
155,000,996 | CN1C(=O)C2CCOCC2(c2cc(Br)ccc2F)N=C1NC(=O)OC(C)(C)C |
125,082,114 | CCOc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@H](C)C(=O)NCC(C)C)S(=O)(=O)c2ccc(F)cc2)cc1 |
166,895,914 | CC(C)(CC(C)(C)NC(=O)NN)NCC(=O)NN |
121,295,735 | COc1nc(C)nc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc2cccc3c2OCO3)[C@@H](O)[C@@]1(C)F |
118,868,593 | CNC(=O)N1C[C@H](C(=O)OC)c2c([nH]c3ccccc23)[C@@H]1c1ccc2c(c1)OCO2 |
118,886,715 | O=C(NC1CCC(OP(=O)(O)O)CC1)c1cnc(N2CC3CC3C2)nc1NCc1ccc(CO)c(F)c1 |
144,322,692 | CCCC.CCOP1(=O)OC(C)(C)CC(C)(C)O1 |
18,962,026 | N#Cc1cc2ccccc2o1.[H]/N=C(\OC)c1cc2ccccc2o1 |
117,836,023 | CCC/C=C\CCC(CC/C=C\CCC)OS(C)(=O)=O |
92,496,207 | COc1cc(NC(=O)CSC2=Nc3ccccc3C3=N[C@H](C(C)C)C(=O)N23)cc(OC)c1 |
95,816,132 | O=C(c1ccc2nc[nH]c2c1)N1CCC[C@@H]1c1ccnc(-c2ccccc2)n1 |
83,814,428 | c1ccc(Oc2nccc3ncccc23)cc1 |
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