CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
89,447,508 | CC1=NOC(c2ccc(Br)cc2)C1NC(=O)O[C@H](C)c1ccccc1Cl |
59,011,985 | COc1ccnc(Cl)c1NC(=S)NC(=O)N1CCC(O)(c2cccc(C(F)(F)F)c2)CC1 |
160,991,882 | Cc1cccc(CCS(=O)(=O)c2ccc(NC(=O)NCc3ccncc3)cc2)c1 |
125,967,410 | CCc1ccccc1N1C(=O)NC(=O)/C(=C\c2ccc(N3CCCC3)cc2)C1=O |
71,380,134 | C[Sn](C)(C)c1cccc(-c2cccc(-c3cccc([Sn](C)(C)C)c3)c2)c1 |
136,387,136 | N#Cc1c(-c2ccc(N3CCC(NC(=O)C(F)(F)F)C3)c(N(CC(N)=O)CC3CC3)c2)cc(-c2ccccc2O)nc1N |
166,592,993 | C#Cc1cc(C(C)C)c(N2C(=O)c3cc(Oc4ccc(C(C)(C)C)cc4)c4c5ccc6c7cc8ccc9cc%10c(cc9ccc8cc7c7ccc(c8c(Oc9ccc(C(C)(C)C)cc9)cc(c3c48)C2=O)c5c67)c2ccc3c4c(Oc5ccc(C(C)(C)C)cc5)cc5c6c(cc(Oc7ccc(C(C)(C)C)cc7)c(c7ccc%10c2c73)c64)C(=O)N(c2c(C(C)C)cc(C#C)cc2C(C)C)C5=O)c(C(C)C)c1 |
46,914,210 | [N-]=[N+]=NCCCCNC(=O)CCNC(=O)CCN |
60,065,163 | COc1cccc(S/C(=N/c2cccc(F)c2)N(CCc2ccc(Cl)cc2)Cc2ccc(O)cc2)c1 |
132,060,967 | CC(C)(C)Cc1ccc2c(c1)S(=O)(=O)N=C(C(C)(C)C)N2 |
145,453,221 | CCOC(=O)Oc1cc(N)ccc1OCCCCCN1C(=O)c2ccccc2C1=O |
57,908,418 | CN(C)C1CCN(C(=O)c2ccc(C(C)(C)C)s2)C1 |
161,331,234 | CC(C)Cc1nc2ccc(C(C)C)cc2[nH]1.CC(C)c1ccc(-n2cnn(CC(C)(C)C)c2=O)cc1.CC(C)c1cccc(C(C)O)c1.CCC(C(=O)Nc1ccc(C(C)C)cc1)C(C)O.CCC(C)C(=O)Nc1ccc(C(C)C)cc1.CC[C@@H]([C@H](C)O)N(C)C(=O)c1ccc(C(C)C)cc1.CCc1nc2ccc(C(C)C)cc2[nH]1.CCn1ncn(-c2ccc(C(C)C)cn2)c1=O.Cc1ccc2c(c1)nc(C(C)C)n2C.Cc1ccc2nc(C(C)C)n(C)c2c1 |
141,108,570 | N#CC1Cc2cccnc2NC1=O |
162,737,763 | O=C(O)c1ccc2nc(CN3CCC(c4cccc5c4CC(=O)N(c4ccccc4)C5)CC3)n(C[C@@H]3CCO3)c2c1 |
97,128,946 | Cc1cc(C)c(C(=O)N[C@@H](C)c2nncn2C2CCCC2)c(=O)[nH]1 |
135,585,310 | C[C@@H](Sc1nc2ccccc2c(=O)[nH]1)C(=O)Nc1ccccc1F |
97,244,135 | CC[C@](C)(CNC(=O)C(F)(F)c1ccc(OC)cc1)[C@@H](C)O |
126,338,036 | CCCOc1ccc(/C=C2\SC(=S)N(c3ccc4c(c3)OCO4)C2=O)cc1OC |
92,454,624 | Cc1ccc(N([C@H](C)C(=O)N2CCc3ccccc32)S(C)(=O)=O)cc1C |
2,889,369 | Cc1ccc(C)c(NC(=O)CN(c2cccc(Cl)c2Cl)S(=O)(=O)c2ccccc2)c1 |
12,832,766 | CC(C)c1nccc2c(CN)cccc12 |
57,628,765 | CCCCN(CCCC)c1ccc2cc(-c3ccc(-c4cc5sc(-c6cncc(-c7cc8c(OC)cc(OC)cc8oc7=O)n6)cc5s4)s3)c(=O)oc2c1 |
144,111,855 | CCCCN(CCc1cccs1)[C@H]1CCc2c(O)cccc2C1 |
58,666,157 | CC1CCCCC1C1=CCC2C1CC(C)C2[Si](C)(C)C1C(C)CC2C(C3CCCCC3C)=CCC21 |
153,427,034 | Cc1ccc([Si]2(c3ccc(C)cc3)c3ccccc3-c3cc4c(cc32)N(c2cccc3c(N5c6ccccc6N(c6cc(C)cc(C)c6)c6cc7c(cc65)[Si](c5ccc(C)cc5)(c5ccc(C)cc5)c5ccccc5-7)cccc23)c2ccccc2N4c2cc(C)cc(C)c2)cc1 |
102,034,032 | COc1ccc(-c2ccc3oc(C)nc3c2)cc1 |
100,316,615 | CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 |
139,543,534 | C=C(C)C[C@]1(C(C)=O)CC[C@H]2C3CCC4=CC(=O)CCC4=C3C(c3ccc(N(C)C)cc3)CC21C |
89,445,546 | NC(=O)c1cccnc1-c1cccc2c1C=CC2 |
161,315,782 | C.CC(I)(I)I.CC(I)I.CC1(C(=O)O)CN([C@@H]2COc3cc(OCc4c(Cl)cccc4Cl)ccc3C2)C1.COC(=O)C1(C)CN([C@@H]2COc3cc(OCc4c(Cl)cccc4Cl)ccc3C2)C1.N[C@@H]1COc2cc(OCc3c(Cl)cccc3Cl)ccc2C1 |
144,475,499 | C(=C/c1ccccc1)\C(=C/Cc1ccccc1)c1cccc(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)n1 |
94,796,093 | CN(C)[C@@H](C(=O)Nc1ccc2c(c1)NC(=O)CO2)c1ccccc1 |
10,287,305 | Cn1nc(-c2ccc(NC(=O)Nc3cccc(Cl)c3)cc2)c(C(N)=O)c1N |
46,983,948 | CN1CCCN(C(=O)[C@H]2CCCC[C@H]2C(=O)NC(C)(C)C)CC1 |
91,842,604 | CNc1nc(CN(C)CCCOc2ccccc2Cl)cs1 |
139,615,283 | C=C(C)c1ccc(Oc2ccc(C(=C)C)cc2CC2CO2)c(CC2CO2)c1 |
164,955,026 | C.CF.COC(=O)c1cccc(C(F)(F)F)c1N.CS(C)(=O)(O)OO.Nc1c(C(=O)O)cccc1C(F)(F)F.O=CO[O-].[H-].[K+].[K+].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V] |
25,650,161 | C[C@@H](Oc1cccc(-c2nnc3n2CCCCC3)c1)C(=O)Nc1ccc(F)c(Cl)c1 |
57,812,125 | CN1CCC(c2cccc(C(=O)OC(C)(C)C)n2)CC1 |
89,813,080 | CCOC(=O)c1nc(C#N)c2cc(Oc3cccnc3)ccc2c1O |
159,625,323 | COc1ccccc1C.Cc1cc(C)cc(F)c1.Cc1ccc(C)cc1.Cc1ccc(C)cc1.Cc1ccc(C)cc1.Cc1ccc(C)cc1.Cc1ccc(C)cc1.Cc1cccc(C)c1.Cc1cccc(C)c1.Cc1ccccc1Cl.Cc1ccccc1F.Cc1ccccc1F |
153,633,051 | COc1cc2[nH]c(C(=O)N3C[C@@H](CCl)c4c3cc(OC)c3cccc(C)c43)cc2cc1OCCN(C)C |
159,577,714 | CC1C(N)CCC(C)(CC2CCC(N)CC2)C1(C)C |
31,569,676 | C[C@]1(C2CC2)NC(=O)N(C[C@H](O)COc2ccc(CC#N)cc2)C1=O |
159,122,735 | C=C(CCl)CCl.C=C1COc2ccccc2OC1.CC.CC.CC.CC.NCC1COc2ccccc2OC1.Oc1ccccc1O.[B]CC1COc2ccccc2OC1 |
118,731,879 | Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCc2ccccc2C1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(N)=O |
153,342,906 | C/C=C\C(=C/C)Nc1ccc2c(c1)C(=O)N(CC(CN1CCc3ccccc3C1)C1CCC1)CCO2 |
97,805,174 | C[C@@H]1C[C@@H]2CCCC[C@@H]2N1S(=O)(=O)C1CCOCC1 |
19,090,627 | CCN(CCOC(C)=O)CC(=O)Oc1cccc(O)c1 |
146,442,232 | Fc1cccc(N2[C@@H]3CC[C@H]2CC(NCc2c(-c4c(Cl)cccc4Cl)noc2C2CC2)C3)c1 |
154,261,460 | CC1(C)Oc2ccccc2C(C)(OCCN=C(N)N)C1(C)C |
139,414,826 | CC(CC(=O)N1CCC(O)(Cn2cnc(N(CCO)Cc3cccnc3)cc2=O)CC1)c1ccccc1 |
160,875,815 | C=CCNP1(=O)Oc2ccccc2-c2ccccc21.CO[Si](CCCNP1(=O)Oc2ccccc2-c2ccccc21)(OC)OC.O=P1(N2CCN(P3(=O)Oc4ccccc4-c4ccccc43)CC2)Oc2ccccc2-c2ccccc21.O=P1(Nc2ccc(NP3(=O)Oc4ccccc4-c4ccccc43)cc2)Oc2ccccc2-c2ccccc21 |
95,758,606 | Cc1cc(C)n(C2CN(C[C@@H](O)c3ccc(S(C)(=O)=O)cc3)C2)n1 |
164,769,187 | COCCNC1CCC(c2cnc(N)c3c(-c4cc(F)c(NS(=O)(=O)c5c(F)cccc5F)cc4F)nn(C(C)C)c23)CC1 |
8,002,649 | O=C(Nc1ccccc1)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1 |
70,658,880 | O=C(NC(CCCCCCN1C(=O)c2ccccc2C1=O)C(=O)O)OCc1ccccc1 |
139,958,841 | CCC1(CC)c2cc(Cl)ccc2-c2cccc(I)c21 |
814,804 | Cc1ccc(C2(c3ccc(C)cc3)C[C@@H]2C(=O)NN=CC(C)C)cc1 |
11,256,229 | FC(F)(F)Oc1cc2nc(C(F)(F)F)[nH]c2cc1C(F)(F)F |
134,254,737 | CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1C(O)C(F)(F)O2 |
25,878,684 | CCCC[C@H](CC)[C@@H]1[C@H]2C(=O)N(c3ccccc3C)C(=O)[C@@H]2ON1c1ccccc1 |
125,633,994 | COc1ccc(N(CC(=O)NCCCN2CCOCC2)S(=O)(=O)c2cc(C)ccc2OC)cc1 |
67,179,272 | CC(C)(CO)CN1C(=O)C(CC(=O)NCc2ccccc2C(F)(F)F)OC(c2cccc(CNC(=O)O)c2)c2cc(Cl)ccc21 |
155,409,833 | CCCC(CCC)COC(=O)C(C)N[P@](=O)(OC[C@@]1(COC(=O)C(N)C(C)C)C/C1=C/n1cnc2c(=O)[nH]c(N)nc21)Oc1ccccc1 |
1,272,129 | O=C(COc1ccc2ccccc2c1Br)Nc1cccc2ccccc12 |
124,182,964 | c1ccc(-c2nc(-c3cccc(-c4cccc(-c5ccc6c7c(cccc57)-c5ccccc5-6)c4)c3)nc3sc4ccccc4c23)cc1 |
53,765,150 | CCCCCCCC(C)OP(C)(=O)O |
53,059,096 | O=C(NC1CCCCC1)N1CCc2cc(S(=O)(=O)Nc3ccccc3F)ccc21 |
165,118,587 | CC(C)(C)OC(=O)NCc1ccc(NC(=O)c2nc(Br)cs2)cc1 |
75,426,658 | CCCOc1cccc(NC(=O)CCc2nnc(C3CCCC3)o2)c1 |
58,680,908 | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCc3cn(C[C@H]4CC(c5ccc(N6CCN(C(=O)CO)CC6)c(F)c5)=NO4)nn3)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O |
142,572,651 | Cc1cc([C@H](C(=O)N2C[C@H](O)C[C@@H]2C2=N[C@](C)(c3ccc(Br)cc3)C(=O)N2)C(C)C)on1 |
92,861,382 | Cc1cccn2c(=O)cc(CN[C@H](C)c3ccccc3Cl)nc12 |
88,615,475 | C=CCCCCCCCC/C(=C\C(=O)OCC)OC(=O)C(Cl)Oc1ccc(Cl)cc1 |
145,261,149 | CCC(N)N(I)[Al](C)C |
70,318,054 | O=C(O)CNC(=O)c1c(O)c2cc(F)ccc2n(Cc2ccc(F)cc2Cl)c1=O |
163,754,281 | C/C(=C\COC(=O)OCCSSCCOC(=O)Cc1ccccc1Cc1c(Cl)cccc1Cl)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C |
144,108,888 | CC1CCC(c2cc(F)c(C3CCC(C4CCC(c5ccc(F)cc5)CC4)CC3)c(F)c2)CC1 |
1,292,891 | COc1ccc(Cl)cc1NC(=O)c1cccc(NC(=O)/C=C/c2ccco2)c1 |
5,484,741 | CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1 |
23,003,116 | COc1c(NC(=O)Nc2ccc(-c3ccc(CN4CCCC4)cc3)c3ccccc23)cc(C(C)(C)C)cc1Nc1c(N(C)C)c(=O)c1=O |
166,676,638 | C[C@@H]1OCC2(CCN(c3nc4cnn(-c5ccc(F)cc5)c4nc3CO)CC2)[C@@H]1N |
57,001,499 | CC(C)C1(CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@H](O)[C@]5(C)[C@H]4CC[C@]23C)OCCO1 |
122,565,692 | CC(C)SCCNC(=O)N(C)Cc1cccc2cnccc12 |
21,163,303 | COC(=O)CCCCCCCCCCCCCCCNc1ccc(C(=O)OCC(=O)OC)cc1 |
67,713,650 | CCOC(=O)Cn1c2c(c3cc(OCc4ccc5ccccc5n4)ccc31)SCC=C2 |
4,060,122 | COc1ccc(Cl)cc1N(CC(=O)N1CCN(C(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)CC1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 |
118,695,146 | CC(C)OCC1CCC(OC(=O)c2ccccc2)N1 |
58,112,828 | CCCC[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(... |
164,561,929 | Cc1cc(Nc2ncnc3ccc(I)cc23)ccc1Cc1ccn2ncnc2c1 |
44,231,868 | OC(CC(CF)c1ccccc1)c1ccccc1 |
17,868 | CC1=CCC2(C(C)C)CC12 |
69,229,030 | COc1ncccc1-c1ncccc1C(C)C |
67,832,415 | N#C/C(=C\c1ccoc1)C(=O)O |
144,189,094 | C=C(/N=C(C(\F)=C/C)/n1cc(C)c(CO)c1)Nc1ccc2ccccc2c1 |
100,206,184 | COc1ccc(CNC(=O)[C@@H](Cc2ccccc2)N(Cc2ccc(F)cc2)C(=O)CCc2ccc(S(=O)(=O)NC3CC3)cc2)cc1 |
161,456,123 | C=C(C(=O)OCCN(C)[SH](=O)=O)C(F)(F)F.C=C(Cl)C(=O)OCC(C)O.C=C(Cl)C(=O)OCC(C)OC(C)=O.C=C(F)C(=O)OCC(C)O.C=C(F)C(=O)OCC(C)OC(C)=O.[Rf].[Rf].[Rf].[Rf].[Rf] |
58,454,412 | C=C(C)C(=O)OCCOC(=O)C1C2C=CC(C2)C1OC=O |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.