CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
129,577,414 | Cc1ccc(Cl)c(OC[C@]2(O)CCCN(CC(=O)NCCOc3ccccc3)C2)c1 |
158,310,169 | COc1cccc(-c2ccc(CC(NC(=O)NCCC(F)(F)F)c3cc(F)cc(OC(F)(F)C(F)F)c3)cc2)c1F |
7,956,915 | COC(=O)c1ccc(OC(=O)COc2ccccc2-c2ccccc2)cc1 |
17,511,936 | c1ccc(-n2nnnc2N2CCC(c3nnc4ccccn34)CC2)cc1 |
7,075,961 | CC(C)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)OCc1ccccc1)C(=O)O |
66,633,084 | O=C(O)OC1CCN(Cc2ccccc2)C1 |
125,093,121 | CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 |
88,704,245 | CCCOC(c1ccccc1)[N+]12CCC(CC1)CC2 |
145,351,721 | CC.CCC(=O)c1ccccc1Cl |
100,669,369 | COCCN1CCN(C(=O)c2ccn(C(C)C)n2)CC1=O |
168,213,128 | C=C/C=C(\C=C(/C)F)NC(=O)c1cnc2[nH]cc(-c3ccn4ncc(C(=O)N[C@H](C)C(F)(F)F)c4c3)c2c1 |
159,461,501 | CC.CC.CC.CC.CC.CC(c1ccccc1)(c1ccc(OCC2CO2)cc1)c1ccc(OCC2CO2)cc1.CC1(C)CC(c2ccc(OCC3CO3)cc2)(c2ccc(OCC3CO3)cc2)c2ccccc21 |
117,662,942 | Cc1cccc(-c2cccc(-c3cc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc(-c4c5ccccc5cc5ccccc45)c3)c2)n1 |
153,614,095 | O=c1c2ccccc2c2cccc3c4ccc(O)cc4n1c23 |
87,580,438 | O=C(O)c1csc(NC(=O)[C@H](Cc2cscn2)N2C(=O)NC(c3ccc4c(c3)OCO4)C2=O)n1 |
92,728,352 | Cc1cc(C)c(S(=O)(=O)Nc2cccc(C(=O)N3CCC[C@@H]3C(=O)NCC(C)C)c2)c(C)c1 |
42,320,306 | Cc1ccccc1CSc1nnc(CN(C)C/C=C/c2ccco2)n1C[C@H]1CCCO1 |
149,426,319 | Cc1ccc2c(c1)NC[C@H](CO)N2 |
100,133,078 | CC[C@H](NC(=O)CSCc1ccccc1F)c1ccc(S(C)(=O)=O)cc1 |
45,270,889 | N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)c1ccccc1F)Cc1ccccc1F |
146,454,933 | Cc1cnc2cc(C(=O)N3C4=C(C[C@H]5CCC[C@@H]4N5)C(c4cc(F)cc(F)c4)N3C)ccc2n1 |
167,386,502 | CCOc1cncc(-c2cnc(C(=O)NCc3cccc(NC(=O)OC(C)(C)C)c3)s2)n1 |
16,439,319 | Cc1cc(Br)ccc1NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1N |
145,062,005 | CC.CC.COC1CC2(C)C(CC[C@@H]2CCC(F)(F)CO)C2CC=C3CC(O)CCC3(C)C12 |
167,512,333 | CNc1ncc(-c2cnn(C)c2)cc1NC(=O)c1cc(F)cc(C(F)(F)F)c1 |
45,909,424 | Cn1c(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)c(Cl)c2ccccc21 |
144,687,991 | CN(N)/N=C(N)/C=C/c1ccc(Oc2c(-c3ccc(O)cc3)sc3cc(N=O)ccc23)cc1 |
69,355,346 | CCc1ccc(S(=O)(=O)NC2CCCN2CCCOc2ccc(C(=O)C3CC3)cc2)cc1 |
44,714,450 | CCc1cccc2c(/C=C3/C(=O)N(C)C(=S)N3C)cn(CC(=O)N3CCCCC3)c12 |
146,342,911 | CS(C)(C)C#Cc1cc(Cl)ccc1C(F)(F)F |
140,411,200 | C[C@@H]1CNCCN1c1cccc2c1C[C@H](NC(=O)c1ccc(N3CCC(=O)CC3)cc1)CC2 |
71,914,060 | COc1ncnc(N)c1CNCc1ccn(C2CCCC2)n1 |
92,146,655 | CC(C)O[C@@H]1NC(=O)Oc2ccccc21 |
25,508,728 | C[C@H](NC(=O)Cn1cnc2scc(-c3cccs3)c2c1=O)C1CC1 |
166,508,470 | c1ccc(-c2ccc(N(c3ccc(-c4ccc5c(c4)C4(CC6CCC4C6)c4ccccc4-5)cc3)c3ccc(-c4ccc5sc6ccccc6c5c4)cc3)cc2)cc1 |
94,090,315 | COc1ccc(N/C(=N/C[C@@H]2CCCO2)NC(=O)c2ccc(C)cc2)cc1OC |
97,352,779 | C[C@H](C[S@+](C)[O-])N(C)CC(=O)NCCOc1ccc(Cl)cc1 |
89,796,998 | CN1CCCn2c(-c3ccccc3)nc(C(N)=O)c2C1 |
154,506,781 | O=C(NC1N=CC=CN1Cc1ccc(OCC(F)F)cc1Cl)C1CC1 |
167,452,726 | CC1(C)c2cc(-c3ccc(/C=C4\C(=O)c5cc(C#N)c(C#N)cc5C4=C(C#N)C#N)s3)sc2-c2sc(-c3c(N)c(N)c(-c4cc5c(s4)-c4sc(-c6ccc(/C=C7\C(=O)c8cc(C#N)c(C#N)cc8C7=C(C#N)C#N)s6)cc4C5(C)C)c4nsnc34)cc21 |
28,591,709 | CC(C)C(NC(=O)CN1c2ccccc2-c2ccccc2S1(=O)=O)C(C)C |
59,741,903 | CCCCCCCCCCCCNS(=O)(=O)c1ccc(-c2ccnc3c2ccc2c(-c4ccc(SOOOC)cc4)ccnc23)cc1.[Ru].c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1 |
100,683,527 | CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccccc1 |
51,390,269 | Cc1nn(C)cc1[C@@H](C)NC(=O)[C@@H](C)n1nc(C(F)F)c(Br)c1C |
122,425,327 | c1cc(-c2ccc(N(c3ccc4c(ccc5ccccc54)c3)c3ccc4c(ccc5ccccc54)c3)cc2)cc(N2c3ccccc3Sc3ccccc32)c1 |
125,050,187 | Cc1ccccc1CN(C(=O)CN(c1ccccc1Br)S(C)(=O)=O)[C@H](C)C(=O)NC1CCCC1 |
157,280,940 | CC(C)(C)NC(=O)C(NC(C)(C)C)C(=O)NC(C)(C)C |
155,177,234 | CCC1(C)OCC(C=O)N1C(=O)OC(C)(C)C |
130,403,413 | CC1(C)CCc2sc(-c3sc(N4CCCCC4)nc3CNN)c(C(=O)O)c2C1 |
168,837,912 | CC(C)C1CCC(n2cc(NC(=O)c3ccnc4ccc(N5CC6C[C@@H]5CO6)nc34)c(C(F)F)n2)CC1 |
146,536,755 | C[C@]12CC/C(=N/OCC(=O)O)C=C1CC[C@@H]1C2C(O)C[C@@]2(C=O)C1CC[C@@H]2C(=O)CO |
155,107,219 | CN(SNCc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)c(Cl)c1)C(CC(=O)O)C(=O)O |
145,752,383 | [C-]#[N+]/C(C#N)=N/OCc1ccc(-c2ccc(C(C)(C)C)cc2)cc1 |
123,913,833 | CCCCCCCCCC(=O)N[C@@H]1CCc2c(c3ccccc3n2CC(=O)OCC)C1 |
69,520,072 | CN(Cc1ccccc1)C(=O)Oc1ccc(Oc2ncc(Cl)cc2Cl)cc1 |
70,837,582 | CC1(O)C(O)[C@@H](CO)O[C@H]1n1cc(-c2ccoc2)c2c(N)ncnc21 |
156,913,696 | CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCCCC(C)C |
70,985,532 | CCc1ccc(OC2CCOCC2)nn1 |
118,517,198 | C1=NNNc2c1c1ccc(-c3cc4c(cn3)oc3cnc(-c5ccc6c7c(n(-c8ccccc8)c6c5)NNN=C7)cc34)cc1n2-c1ccccc1 |
147,009,430 | CC(C)(C)C(=O)N1CC2=NCC(=O)c3cccc4[nH]c(c2c34)C1 |
22,030,080 | FC(F)(F)c1ccc(Nc2nc(CCN3CCCC3)nc3cc(-c4ncccc4C(F)(F)F)ccc23)cc1 |
143,596,026 | CC(C)CCNC(SC(C=O)C(C)C(=O)O)c1ccccc1 |
155,791,428 | O=[N+]([O-])c1cccc(Br)c1Nc1ccccc1Br |
131,975,998 | Cc1cc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)CC3)cc2Oc2cccc3[nH]cnc23)ccc1N |
70,283,384 | Cc1nn(-c2cc(N)c(C(N)=O)c(F)c2)c2c1C(=O)CC(C)(C)C2 |
66,769,083 | COc1c(CN2CCC(N(C)C)CC2)cc(C(C)(C)C)cc1NC(=O)Oc1cc2cccc(CN3CCN(C(=O)[C@@H]4CCCN4C)CC3)c2n1C |
10,697,572 | CCCCCCCCC(NC(=O)c1ccc(C#N)cc1)C(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC |
144,945,546 | C=CC=O.CC=O.CNc1cc(Nc2ncc(Cl)c(OCC3(NC)CC3)n2)c(OC)cc1N1CCC(N(C)C)CC1 |
89,540,286 | COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C/CC[C@@H](C)C[C@@H](C)[C@H](NC(=O)O)C(=O)N4C3)nc(-c3ccc(OC(C)C)c(F)c3)cc2c1 |
125,524,960 | Cc1cccc(C[C@@H](C)NC2CSCCSC2)n1 |
15,723,681 | CN(Cc1ccc2ccccc2n1)CC(O)COc1ccc(C#N)cc1 |
20,546,590 | NC(=O)CC(CC(N)=O)c1cc(Cl)ccc1Cl |
141,022,217 | Fc1ccc2c(C3(Cc4ccccc4)CC=NNC3)c[nH]c2c1 |
148,758,503 | c1ccc(N2c3cc4c(cc3B3c5ccccc5N(c5ccccc5)c5c3c2cc2c5c3ccccc3n2-c2ccccc2)B2c3ccccc3N(c3ccccc3)c3c2c(cc2c3c3ccccc3n2-c2ccccc2)S4)cc1 |
1,276,615 | CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CN1C[C@H](C)C[C@H](C)C1 |
164,124,716 | CC(C)c1c(N)c(N)c(N)c2c(N)c(N)c(N)cc12 |
89,657,036 | Cc1cn2cc(-c3cc4ccc(N5CCCNCC5)cc4oc3=O)ccc2n1 |
89,677,899 | CCCCN[C@@H]1C(C(C)=O)=C(O)[C@@H](N(C)C)[C@@H]2[C@@H](O)[C@H]3C(=C(O)c4c(O)cccc4[C@@H]3C)C(=O)[C@@]21O |
58,914,110 | COc1cc(/N=N/c2ccc3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3c2)c(C)cc1C |
87,691,192 | Fc1ccc([N+]2(Cc3ccc(Br)cc3F)C=CN=C2)cc1 |
96,936,037 | CC(C)(O)CN[C@H]1CCSC1 |
159,829,363 | CC(C)CCOC(C)C.CC(C)CCOC(F)(F)F.CCOC(C)(C)CC(C)C.CCOCCC(C)C.COC(C)CC(C)C.COCCC(C)C.COCCCC(C)C |
89,430,169 | C=CCOc1ccc(-c2ccc(COc3ccc(-c4ccc(OCC)cc4)c(F)c3F)cc2)c(F)c1 |
156,096,386 | CCSCCCCCCCCCCCCCCC#CC(F)(F)F |
9,265,331 | C[C@H](Sc1nnc(-c2ccccc2F)o1)C(=O)c1ccccc1 |
110,135,883 | CCc1onc(C)c1-c1cccc(C2CCN(C(=O)c3ccc(F)cc3F)CC2)n1 |
46,874,191 | O=c1ccn(C2O[C@H](COP(=O)(O)OP(=O)(O)C3OC(O)C(O)C(O)C3O)[C@@H](O)[C@H]2O)c(=O)[nH]1 |
168,191,249 | [H]/N=C(\SC(=N)C(F)F)c1cnc2c(N3CCC4(CC3)COC4)cc(S(=O)(=O)NC3(CF)CC3)cn12 |
142,574,426 | COC(=O)c1nc(-c2ccc(C(C)=O)cc2Cl)ccc1Cl |
2,242,983 | Cc1ccc(-c2ccc(S(=O)(=O)N(CC(F)(F)F)c3ccccc3)cc2)cc1 |
144,433,454 | CC.Cc1nnn(C(C)C)c1C |
97,383,731 | COC[C@@H]1Cn2nnc(-c3cnn(C)c3)c2CN1Cc1ccco1 |
10,626,085 | COCC1=NC(NC(=O)Nc2cccc(C)c2)C(=O)N(CC(=O)N2CC3CCC(CC3)C2)c2c(C)cccc21 |
143,798,137 | CC.CC.Cc1c2c(nc3ccccc13)-c1cccn1CC2.Cc1c2c(nc3ccccc13)CCCCC2 |
124,704,293 | CC(C)(C)OC(=O)N1CCc2c(cc(Cl)c(O)c2Cl)C1 |
91,814,833 | Cc1ccc(C(=O)N2CC(N3C(=O)COC3=O)C2)s1 |
146,515,920 | CCCC(C)(C)CC(CC)N(C)CC |
124,216,388 | Cc1[nH]c(CN2CCC(O)(c3ccc(Cl)cc3)CC2)cc1C#N |
58,453,775 | CCOc1ccc(-c2ccc(C3=CCC(OC(=O)C4CCC(c5ccc(C)c(F)c5F)CC4)CC3)c(F)c2F)c(F)c1F |
163,771,956 | CC1(C)C2=C(C=CCC2)c2cc(-c3cccc4c3C3=C(CCC5C3=[P+](O)c3c(-c6ccccc6)cccc35)C43c4ccccc4-n4c5c(c6cccc3c64)CCC=C5)ccc21 |
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