CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
86,800,172 | Fc1cc(F)c2c(c1)N(Cc1ccc(Oc3cnccn3)cc1)CC2 |
46,328,581 | CCC(=O)Nc1nc2cc(NC(=O)c3cccs3)ccc2s1 |
168,153,846 | CCOC(=O)N1C2CCC1CC([C@H]1CCN(c3ncc(F)cn3)[C@@H](C)C1)C2 |
160,566,350 | C.Cc1cccc(NC(=O)[C@@H]2C3CCC(C3)N2CCn2cc(C(N)=O)c3cc(-c4n[nH]c5ccsc45)ccc32)n1.Cc1cccc(NC(=O)[C@H]2NC3CCC2C3)n1.NC(=O)c1cn(CC(=O)O)c2ccc(-c3n[nH]c4ccsc34)cc12.S=S=S=S=S=S=S=S=S |
59,330,075 | CCCCCC1CCC(C(F)(F)OCCc2ccc(C(F)(F)Oc3ccc(-c4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)cc3)c(F)c2)CC1 |
99,789,256 | CCOC(=O)CN(Cc1ncccn1)C(=O)[C@H](C)Oc1cccc(C#N)c1 |
89,121,001 | Nc1ccc(CNCc2cnc3ccccn23)cc1 |
143,886,970 | CC(C)(O)C[C@@H]1CCN(C2CCCN(c3ncc(F)cn3)C2)C(=O)O1.c1ccccc1 |
153,575,955 | COc1c(NC(/C=C(\N)NC(=O)C2CC2)=C(/N)C(=O)NC(O)(O)O)cccc1-c1ncc(C(=O)N2CCC(CCN3CCCC3)CC2)s1 |
149,468,493 | CNCc1nc2ccc(-c3c[nH]c4ccccc34)cc2o1 |
779,700 | CSc1cnn(-c2ccccc2)c(=O)c1Cl |
68,394,383 | CCCc1cnc2cc(C)ccn12 |
156,074,727 | O=C1NCCCC[C@H]1Nc1nc2ccccc2c2nc(-c3ccccc3OC(F)F)nn12 |
145,409,725 | C=C.CC(/C=C/CCCCCC/C=C\C(=O)O)C/C=C/C#C/C=C/C(C)(C)C(O)c1cccc(O)c1Br.NC(=O)O |
153,476,116 | CC(C)c1ccc(-n2c(-c3cc(C(C)C)cc(C(C)C)c3O)nc3c(-c4cc(-c5ccccc5)cc(-c5cc(-c6ccccc6)ccn5)c4)cccc32)c(-c2ccccc2)c1.[Pt] |
143,653,636 | CC.NC1CNC(Cc2ccccc2)C1 |
141,148,695 | NC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)cc1 |
7,258,998 | Cc1ccc2nc(SCC(=O)Nc3ccc(C(F)(F)F)cc3)nc(=O)n2c1 |
156,690,364 | O=C(O)c1ccc2c(c1)NCc1ccccc1S2 |
142,399,870 | C=O.CNC/C=C/CC(C)(C)C.CNC1(c2ccc(F)c(CCC3CC3)c2)CC1.[H][H].[H][H] |
93,224,063 | O=C(Nc1cccc(Cl)c1)N1CCC[C@@H](OCc2cc(F)ccc2F)C1 |
168,884,958 | CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)OC(=O)CCC(CCC(=O)OC(COC(=O)CCCCCCCC)COC(=O)CCCCCCCC)SC(=O)CCCN(C)C |
161,311,997 | C.Cc1cnc2c(C#N)cc(Cc3cc(C(=O)NCc4c(C)cc(N)nc4C)ccn3)cc2c1.Cc1cnc2c(C(N)=O)cc(Cc3cc(C(=O)NCc4c(C)cc(N)nc4C)ccn3)cc2c1.Cc1cnc2c(C(N)=O)cc(Cc3cc(C(=O)NCc4c(C)cc(N)nc4C)ccn3)cc2c1.O=COO |
167,849 | Cc1c2oc3c(C)ccc(C(=O)NC4C(=O)NC(C(C)C)C(=O)N5CCCC5C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC4C)c3nc-2c(C(=O)NC2C(=O)NC(CC(C)C)C(=O)N3CCCC3C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC2C)c(N)c1=O |
161,875,667 | C1CCCn2nnnc2CC1.CC(=O)OC(c1ccccc1)C1CCCCCn2nnnc21 |
40,713,147 | Cc1cccc(-n2c(SCC(=O)N[C@H]3CCS(=O)(=O)C3)nc3ccccc32)c1 |
117,695,729 | COc1cc2c(Oc3ccc(NS(=O)(=O)c4ccccc4C)cc3F)ccnc2cc1OCCN1CCOCC1 |
52,768,107 | Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)N[C@@H](C)CC(C)(C)c1ccccc1 |
45,804,406 | Cc1ccc(NC(=O)CC(O)(c2nccn2C)C(F)(F)F)cc1 |
8,326,444 | CCCn1nnnc1CSc1nc2ccccc2[nH]1 |
98,211,294 | Cc1oc(-c2cccc(Cl)c2)nc1CN1CCC[C@@H](C(=O)NCCCN2CCN(c3ccccc3F)CC2)C1 |
9,977,892 | COc1ccc(Nc2cc(C(C)(C)C)nn2-c2cccc(C)c2C)c(C(=O)O)c1 |
141,703,301 | CC(C)COC(=O)[C@@H](CC(C)(C)C)[C@H](N)C(F)(F)F |
1,975,695 | CCOC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)c1cc(C)c(C)cc1C |
88,242,340 | O=C(O)CNc1ccccc1.[Pb] |
145,215,234 | C=C/C=C(\C=C)CNC(=O)C(=C(C)CC)C(C)c1cc(N)c(O)c(O)c1 |
23,362,199 | CCCCC(=O)Oc1ccccc1C(=O)NCCO[N+](=O)[O-] |
3,970,307 | C=CCNC(=O)COc1ccccc1Cl |
146,665,140 | C1=CC2Oc3ccccc3C2C=C1n1c2ccccc2c2cc(-c3ccc4c(c3)c3ccccc3n4-c3cccc(-c4ccccc4)c3)ccc21 |
159,978,061 | Cc1ccc(-c2ccc(-c3ccc(C)cc3)cc2)cc1.Cc1ccc(-c2ccc(C(=O)c3ccc(-c4ccc(C)cc4)cc3)cc2)cc1.Cc1ccc(-c2ccc(C)cc2)cc1.Cc1ccc(/C=C/c2ccc(C)cc2)cc1.Cc1ccc(C#Cc2ccc(C)cc2)cc1.Cc1ccc(C)cc1.Cc1ccc(Cc2ccc(C)cc2)cc1.Cc1ccc(Oc2ccc(C)cc2)cc1.Cc1ccc(Sc2ccc(C)cc2)cc1 |
68,347,552 | CCCCCCCC#Cc1ccc(-c2ccc(-c3cc(OCCCCCC)c(-c4ccc([P+]5(OCC)OC(C)O5)s4)cc3OC)s2)cc1 |
118,885,979 | C=CC(=O)Nc1cc(-c2cnn(C)c2)ccc1NC(C)C |
161,013,983 | CC(C)(CO)n1cnc2ncccc21.COC(=O)/C=C/C(C)(C)n1cnc2ncccc21 |
155,086,583 | CC1(C#N)CC=Cc2c1c1c(n2-c2ccc(C#N)cc2-c2cccc(-c3ccc(-n4c5c(c6ccccc64)C=CCC5)cc3)c2)CCC(C#N)=C1 |
57,436,264 | O=C(NC1(c2ccccc2)CC1)c1nc(-c2ccccc2)n2ccccc12 |
130,246,732 | Cn1c(-c2nc3sccn3c2Cl)nc2cc(C(F)(F)F)ncc21 |
375,560 | COc1ccccc1N1C(=O)CSC1c1c[nH]c2ccccc12 |
85,706,723 | CCN(CC)C(=O)c1ccc(OC)cc1-c1cccc(OC)c1OC |
160,228,569 | CCC(CC)C[P+](CC)(CC)CC.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F |
100,705,177 | COC(=O)[C@H]1C[C@H](OC)CN1C(=O)C(C)(C)Oc1ccc(Cl)cc1 |
25,255,228 | COc1ccc(C(=O)Oc2cc(OC)c(OC)c(OC)c2)cc1N |
141,764,946 | OCCCn1cc(COCc2cc(-c3ccccc3Cl)nc3ccccc23)nn1 |
67,730,975 | CC(C)C(Oc1ccccc1)C(=O)O[C@H]1C[C@H](C(C)(C)C)C=C2C=C[C@H](C)[C@](CCC3(O[Si](C)C)C(=O)OCCC3C(C)(C)C)(O[Si](C)C)[C@H]21 |
132,111,363 | CN(C)[C@@H]1CCCC[C@H]1NCC/C=N\NN |
23,437,154 | Nc1cccc(CNc2ccc(N)cc2CCO)c1 |
158,337,212 | COC(=O)N[C@H](C(=O)N1C[C@H](n2ccnn2)C[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4cnc(C5C[C@@H](n6cc([Si](C)(C)C)nn6)CN5C(=O)[C@@H](NC(=O)CO)C(C)C)[nH]4)cc3)cc2)C1)C(C)C |
2,080,361 | CCOc1ccc(C(=O)NCC(=O)OCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)cc1 |
153,535,029 | CCCCCCCCCC(S)/[Si]=C(\O)C(CO)OC |
153,634,050 | O=C(Nc1ccc(-c2cc3c(N4CCOCC4)ncnc3[nH]2)cc1)Nc1cc(-c2ccccn2)no1 |
2,823,388 | CC(C)(C)c1cc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2n1 |
97,061,506 | COCCN(C(=O)Nc1ccc(N(C)C2CCCCC2)c(F)c1)[C@H]1CCS(=O)(=O)C1 |
57,696,402 | COC(=O)Nc1nc2ccc(OS(=O)(=O)c3cccc(F)c3)cc2n1COP(=O)(O)O |
159,564,072 | CC(C)c1nc2ccc(Cl)cn2c1NC1CCCCC1.CC(C)c1nc2ccccn2c1NC(C)(C)CC(C)(C)C.CCCCCNc1c(C(C)C)nc2ccccn12.CCOc1cc(-c2nc3ccccn3c2NC2CCCCC2)ccc1O.CCc1nc2ccccn2c1NC1CCCCC1.Clc1ccccc1-c1nc2ccccn2c1NC1CCCCC1 |
90,046,721 | CCCC1(NC(C)=O)CN2CCC1CC2 |
69,033,295 | Cc1cnc(CN2C(=O)c3ccccc3C2=O)c(C)c1Br |
46,889,663 | Cc1ccc2cc(C(=O)NC3(C(=O)N[C@@H](CCCN4CCN(S(N)(=O)=O)CC4)Cc4ccccc4)CCCC3)sc2c1 |
134,151,197 | Nc1nnc(CS(=O)(=O)C2=NNCC2c2ccccc2)o1 |
40,813,099 | CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cncn4)cc3)CC2)cc1 |
169,214,937 | CCCNc1nc(C)c(-c2nc3ccccc3s2)c(N2CCOCC2)n1.CCCNc1nc(C)c(-c2nc3ccccc3s2)c(NC2CCC(CO)C2)n1 |
117,831,061 | Cc1ccc(N(c2ccc(C)cc2)c2cccc(C3(c4cccc(N(c5ccc(C)cc5)c5ccc(C)cc5)c4)CC=CC=C3c3ccccc3)c2)cc1 |
54,470,094 | CC(C)(C)C(=O)C(Cl)(Oc1ccc(S(=O)(=O)c2ccc(OCc3ccccc3)cc2)c(N)c1)C(=O)Nc1ccccc1 |
155,656,362 | CC(=O)N[C@H]1[C@H](OCCCCCCCCNC(=O)OCc2ccccc2)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O |
147,610,896 | C[C@H]1CN(c2cc(C3=NCc4ccc(OC5(C)CC5)cc43)ncn2)CCN1Cc1ccco1 |
136,662,948 | CCOc1cc(/C=N\NS(C)(=O)=O)ccc1O |
136,781,055 | C[C@H](C(=O)N(C)Cc1nc2ccccc2c(=O)[nH]1)S(C)(=O)=O |
117,703,884 | CCN(CC)CCCCNc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c(=O)n(Cc3cccc(N)c3)c2n1 |
58,911,712 | COc1cc(C(C)(C)C)cc(O)c1OC |
87,925,353 | O=P1(F)C(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F |
24,852,421 | COCCCn1c2ccccc2c2ccc(CO[C@@H]3CC[C@@H](CC(C)(C)C(=O)NCC4CCOCC4)NC3)cc21 |
354,967 | N#CCNC=O |
117,960,145 | COc1cc(C(C)NN)c([N+](=O)[O-])cc1O |
41,023,080 | CCN(C(=O)[C@H](C)Sc1nnc(C2CC2)n1C1CC1)[C@H]1CCS(=O)(=O)C1 |
89,031,475 | CC(O)CCOCCOCC(C)(C)CO |
118,241,659 | CCCCCc1cc(O)c2c(c1)OC1(C)CC[C@H](CC)[C@@H]1C2 |
89,117,466 | CC1=NC(Cl)=CCC1 |
90,420,655 | COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(C(=O)OC(C)(C)C)[C@@H](C)C3)cc12 |
20,328,573 | CC(C)CCC(C)CNC(=O)c1cnc(OCC(O)CNC(C)(C)C)s1 |
20,223,816 | CC(Br)c1c(Br)cccc1Br |
168,946,711 | CCN(CC)CCc1cn(C(=O)OC(C)(C)C)c2ccnc(OC)c12 |
59,388,883 | NC1=NC(c2cccc(-c3cccc(Cl)c3)c2)(C2CC2)C(=O)N1c1ccccn1 |
27,659,255 | COCCNC(=O)c1ccccc1Nc1ccccc1 |
37,926,012 | COc1ccc(CCN(C)C(=O)c2sccc2-n2cccc2)cc1OC |
141,611,882 | CCC(CC)COOOC(CC)(CC)CC(C)O |
6,269,664 | CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(N(CC)CC)cc3)c2C)SC1=S |
131,777,625 | CCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCC(C)CC |
66,897,356 | Fc1cccc(F)c1-c1c(Br)nc(CCBr)n1-c1ccc(Cl)cc1 |
126,550,394 | CC(C)(C)n1cnc2c3nc(N)ncc3ccc21 |
54,419,438 | CC(C)(C)[C@@H](CO)NC(=O)[C@@H](CC(=O)O)n1ccc(-c2ccc(-c3ccc(C(N)=O)cc3)cc2)c1 |
134,481,098 | Clc1nc(NCc2ccnnc2)c2cc[nH]c2n1 |
166,854,372 | CSCN[C@H]1CCCN(C(=O)C2CC2)[C@H]1COC1CCN(c2cccc(F)c2Cl)CC1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.