CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
67,693,433 | O=C(CCCc1ccccc1)N1C2CCC(CC2)[C@H]1C(=O)n1ccnc1 |
70,442,844 | CC1=CC(C)(N)C(N)C(C(C)(C)C)=C1 |
72,013,449 | CCOCCC(=O)N1CCC(C(=O)c2c(F)cc(F)cc2F)CC1 |
23,020,161 | COc1ccccc1-c1nc(C)c(C(=O)OCCCCC(C)=C(F)F)s1 |
167,343,704 | C1CNCC[N-]1.[CH3-].[CH3-].[CH3-].[Ce+4] |
745,638 | COc1ccc([C@@H]2NCCc3c2[nH]c2ccccc32)c(OC)c1 |
14,935,823 | O=C(Nc1nncs1)NS(=O)(=O)c1ccccc1Cl |
129,166,313 | CC(=O)c1cc(-c2cn[nH]c2)c2ccc(CN3CCOC(C(F)(F)F)C3)cc2n1 |
47,041,773 | CC(=O)Nc1ccc(C)c(NC(=O)NC2CCC(C)CC2)c1 |
165,128,162 | C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1Cc1ccc2onc(N3CCC(=O)NC3=O)c2c1 |
18,586,274 | CCOCCn1/c(=N/C(=O)CCS(=O)(=O)c2ccc(OC)cc2)sc2c(OC)ccc(OC)c21 |
17,764,104 | Cc1csc(-n2c(/C=C/c3ccc(F)cc3)nc3ccccc32)c1 |
153,484,484 | CC(C)OCCOC1(C#Cc2ccc(OC3CC(OC(C)(C)C)C3)cn2)CC1 |
157,332,288 | C=CC(=O)C[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NCC(C)(C)C)c2n1 |
71,900,298 | Fc1ccccc1NC(=S)NCc1coc(-c2cccs2)n1 |
164,931,187 | Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1sc4cc5c(cc4c1B3c1cc3c(cc1N2c1ccc(C(C)(C)C)cc1)C(C)(C)CCC3(C)C)C1(C)CCC5(C)CC1 |
71,738,362 | CCN(CC1CCCC1)c1nc(C)ccc1CNc1ncc(OCCSC)cn1 |
118,037,265 | CN(C)c1cccc2c(S(=O)(=O)N3C[C@@H](O)CC[C@H]3C(=O)O)cccc12 |
44,151,209 | CCN(Cc1ccccc1)c1ccc(/N=N/c2nc[n+](C)n2C)cc1.CCN(Cc1ccccc1)c1ccc(/N=N/c2nc[n+](C)n2C)cc1.Cl[Zn-2](Cl)(Cl)Cl |
162,252,494 | C.C=Cc1ccc(CC2(Cc3ccc(C=C)cc3)c3ccccc3-c3ccc(CCCCc4cc(C)c(OCCCc5ccc6c(c5)C(Cc5ccc(C=C)cc5)(Cc5ccc(C=C)cc5)c5ccccc5-6)cc4C)cc32)cc1.C=Cc1ccc(CC2(Cc3ccc(C=C)cc3)c3ccccc3-c3ccc(Cc4cc(C)c(Cc5ccc6c(c5)C(Cc5ccc(C=C)cc5)(Cc5ccc(C=C)cc5)c5ccccc5-6)cc4C)cc32)cc1.C=Cc1ccc2c(c1)C(C)(C)c1cc(COc3cc(C)c(OCc4ccc5c(c4)C(C)(C)c4cc(C=C)... |
164,717,528 | CCc1cc(OC)ccc1-c1ccc(C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](NC(=O)[C@](C)(Cc2ccccc2F)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc2nn[nH]n2)NC(=O)C(C)(C)C(=O)NCCc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCCc2ccc(OCCCCN)cc2)C(N)=O)cc1 |
4,965,797 | Cc1ccc(-c2nnc(SCC(=O)NC(N)=O)n2-c2ccccc2C(C)C)cc1 |
19,831,461 | ClC1=NC(Cl)N=CN1Cl |
44,430,668 | CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(N)=O)C(C)C)C(C)C)C(C)C |
70,433,659 | NCC(=CF)Cc1ccc(C(F)(F)F)cc1 |
12,732,644 | C=C(C(=O)OCC)c1ccc2c(c1)OCO2 |
162,460,283 | CC(=O)/C=C(/C)Nc1c(C(C)C)cc(C)cc1C(C)C.CC(=O)/C=C(/C)Nc1c(C(C)C)cccc1C(C)C.Cl[Fe]Cl |
144,770,357 | CC.CC.CN1CCC2(CCOC2)C1 |
42,524,209 | CC(C)C[C@H](C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O |
169,852,695 | C[S+]([O-])c1cc2ccccc2cc1-c1ccnc(Cl)c1 |
57,183,566 | O=C1OCc2c1cnc1ccccc21 |
152,950,893 | O=C(NCC[N+]1(O)CCCC1)c1ccc(CSc2ccc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1 |
126,003,247 | COc1cc(C(=O)Oc2ccc(Br)cc2/C=N\NC(=O)c2ccccc2NC(=O)c2ccc([N+](=O)[O-])cc2)cc(OC)c1OC |
125,744,431 | Clc1ccc(COc2ccc([C@@H]3Nc4ccc(I)cc4[C@@H]4C=CC[C@@H]43)cc2)cc1 |
164,864,632 | COC(=O)c1nc(NCCCC(=C(/N)Cl)/C(C)=C(\N)Cl)ccc1Br |
21,521,562 | N#Cc1ccc(-c2ccccc2)c(C#N)c1C#N |
70,699,687 | COC(=O)C1CN(C2CCCC2)C1 |
1,477,759 | Cc1ccc(C)n1-c1ccsc1-c1cc(/N=c2/c(C=O)coc3ccc(F)cc23)n[nH]1 |
118,248,215 | CCN(N)C(=O)NCc1nn[nH]n1 |
66,850,118 | O=C(c1csc(-c2ncco2)c1)N1CCC[C@H]2CCCC[C@H]21 |
146,370,570 | CC(=O)Nc1c(I)c(C(=O)ON2C(=O)C3C4CCC(C4)C3C2=O)c(I)c(N(C)C(C)=O)c1I |
58,239,574 | Cc1c(C)c2cccnc2c2ncccc12.Cc1c(C)c2cccnc2c2ncccc12.Cl[Ru]Cl |
146,347,826 | CN(C)C(=O)C=CCCC(OC(=O)N(C)C)C(=O)Nc1cncn(Cc2nc3cc(F)ccc3n2CC(C)(C)C)c1=O |
135,270,542 | c1ccc([C@]2(CCNC3CC[C@H](OCC4CC4)c4ccccc43)CCOC3(CCCC3)C2)nc1 |
156,180,815 | N#Cc1ncc(N2CCC3(CCN(C(=O)c4ccc(N5CCN(C6CCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC5)cc4)CC3)C2)cc1C(F)(F)F |
54,093,916 | CC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@@H](OC(=O)COc3ccccc3)[C@H]2SC1 |
11,282,472 | O=C(CCc1cccc(NS(=O)(=O)O)c1)N1CCc2ccc(NS(=O)(=O)O)cc2C1 |
67,912,854 | CC(=O)Nc1ccc(OCC2CSC(CSCC(=O)O)O2)cc1 |
7,081,810 | COc1ccccc1C1=NO[C@@H](Cn2c(=O)c3c(ncn3C)n(C)c2=O)C1 |
57,564,370 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N[C@H]2CCN(C(=O)C3(N)CC3)C[C@H]2C)c2ccccc12 |
26,619,955 | Cc1cccc(C)c1NC(=O)CN(C)C(=O)c1ccc2c(c1)OCO2 |
123,562,787 | [C-]#[N+]c1cnc2c(NC3CC3)nc(Nc3cc(C#N)cc(CN4CCC(O)CC4)c3Cl)nn12 |
22,401,736 | CC(=O)/N=c1\sc(C)cn1CC(O)c1cccs1 |
131,723,782 | CC(C)c1cc(NC(=O)OC(C)(C)C)c(NC(=O)OC(C)(C)C)cc1SC#N |
2,005,258 | COc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nncs2)cc1OC |
59,120,054 | Cc1ccc(C(=Cc2ccccc2C=Cc2c3ccccc3c(C=Cc3ccccc3C=C(c3ccc(C)cc3)c3ccc(C)cc3)c3ccccc23)c2ccc(C)cc2)cc1 |
89,093,610 | COc1ccc2c(c1)C(=O)N(C[C@H](NC(=O)NC=O)c1ccc(-c3ccc(C(N)=O)nc3)cc1)C2 |
90,190,924 | CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21.OC[C@H]1O[C@@H](n2cnc3c2NC=NC[C@H]3O)C[C@@H]1O |
90,252,313 | CC(C)NC(=O)c1ccc(F)c(-c2ccc3cnc(Nc4cnccc4[C@@H]4C[C@H](C)C[C@H](N)C4)n3n2)c1F |
39,976,883 | COCCCn1c(=O)c2ccccc2n2c(S[C@H](C)c3nc(C(C)(C)C)no3)nnc12 |
126,332,824 | COc1cc(/C=C/c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-] |
92,706,501 | O=C1c2cc3ccccc3n2C[C@](C(=O)NC2CCCCCC2)(c2ccccc2)N1Cc1cccc(Cl)c1 |
2,709,281 | CCOc1ccc(N2C[C@H](C(=O)Nc3ccc(OC)cc3OC)CC2=O)cc1 |
166,096,425 | CCC1/C=C(c2ccccc2)\N=C(\c2ccc(-c3cc4c5ccccc5sc4c4c5cccc6oc7cccc(c34)c7c65)c3ccccc23)CCC/C=C\1c1ccccc1 |
44,553,766 | FCCOc1ccc2cc(-c3ccc(-n4cncn4)nc3)[nH]c2c1 |
121,421,274 | CC1(C)c2cc3ccccc3cc2-c2c(-c3cccc(-c4c5ccccc5c(-c5ccc6sc7ccccc7c6c5)c5ccccc45)c3)cccc21 |
164,005,578 | CC[C@]1(O)CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)[C@H](O)CCC(C)C)[C@@]4(C)CC[C@@H]32)C1.CC[C@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)[C@H](O)CCC(C)C)CC[C@@H]32)C1.CC[C@]1(O)CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)[C@H](O)CCC(C)C)CC[C@@H]32)C1 |
7,552,740 | CCN1CCN(c2csc3ccc(Cl)cc3c2=O)CC1 |
126,747,935 | CCCCCC(=O)NCC1OC(CCCC2CC(C)OC(c3ccccc3O)O2)CC(CC(O)CCCC2CC(CCCC(O)CC3C[C@H](C)OC(c4ccccc4O)O3)OC(c3ccccc3N=O)O2)O1 |
117,653,095 | CC(=O)OCC(=O)N(C)C1CCN(Cc2ccc(-c3cc4nccc(Oc5ccc(NC(=O)NC6CC6)cc5F)c4s3)nc2)CC1 |
29,683,536 | Cc1cccc(OCCN(C)[C@@H](C)C(=O)NC2CCCC2)c1 |
127,042,364 | CNC(=O)c1ccc(Oc2cccc(NC(=S)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)nc1 |
153,991,433 | CC(C)(c1ccccc1)c1c(O)ccc(Cc2ccccc2)c1Cc1ccccc1 |
163,586,692 | C=Cc1c(/C=C\C)n(-c2ccccc2)c2c(-c3cccc(-c4nc(-c5ccccc5)nc(-c5nc(-c6ccccc6)nc(-c6cccc(-c7cccc8c9ccccc9n(C9=CCCC=C9)c78)c6)n5)n4)c3)cccc12 |
157,252,878 | C#Cc1ccc(F)c2cc(-c3nc(C4CCN(CCC(C)=O)CC4)n4ccnc(N)c34)[nH]c12.C#Cc1cccc2cc(-c3nc(C4CCN(C(=O)N(C)C)CC4)n4ccnc(N)c34)[nH]c12.CC(=O)NCC1CCC(c2nc(-c3cc4cccc(-c5cccs5)c4[nH]3)c3c(N)nccn23)CC1 |
121,019,815 | O=C(NCc1nnc2ccc(N3CCCC3)nn12)c1cc(=O)c2ccccc2o1 |
160,080,266 | Cc1sc2nc(-c3c(C)c(C)c(C)c([N+](=O)[O-])c3C)c(I)n2c1C.Cc1sc2nc(-c3c(C)c(C)c(C)c([N+](=O)[O-])c3C)cn2c1C |
69,713,113 | CCCC(F)[Si](C)(C)OCC1(CCc2ccc(Br)cc2)COC(C)=N1 |
99,839,504 | CC[C@]1(c2cnn(C)c2)NC(=O)N(Cc2cccnc2)C1=O |
160,169,972 | CCO[C@]1(CN2CCN(C3COC3)CC2)/C=C/C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.CCO[C@]1(CN2CCN3CCOC[C@@H]3C2)/C=C/C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.CO[C@]1(CN2CCN(C(C)C)CC2)/C=C/C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2cc... |
91,797,663 | CN(CCc1nc2ccc(Cl)cc2[nH]1)c1cc(C2CC(O)C2)ncn1 |
153,992,562 | ClC[Si](Br)(Br)CCCOCC1CO1 |
155,637,389 | CC1=C=C=C(c2ccc3c(c2)c2cc(-c4c(C)cc(C)cc4C)cc4c2n3-c2cccc3c2B4c2cc(-c4c(C)cc(C)cc4C)ccc2O3)C(C)=C1 |
18,656,247 | Fc1cc(C2CCC(C3CCC(/C=C/Cl)CC3)CC2)ccc1C(F)(F)F |
156,846,178 | CC(=O)[C@@H]1CCCN1C(=O)Nc1ccc(C)cc1 |
130,352,536 | C=CCNC(=O)COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1CCSS1 |
54,172,793 | CCCCCC(C)(C)NC1CCCCC1O |
141,378,048 | CCCS.c1ccncc1 |
124,449,321 | O=c1/c(=C\c2cc([N+](=O)[O-])ccc2N2CCOCC2)sc2nc3ccccc3n12 |
90,668,918 | CCCCCCCN(CCCCCCC)CC(O)c1cc2ccccc2c2cc(C(F)(F)F)ccc12 |
22,948,322 | Cc1ccc(C(C)CC(CON2C(C)(C)CCCC2(C)C)c2ccccc2)cc1 |
98,138,420 | COc1ccc2cc(CN(CCO)C(=O)C3[C@H]4CCCC[C@H]34)c(=O)[nH]c2c1 |
235,006 | Cc1ccc2cc1NC(=O)N1CCN(CC1)C(=O)Nc1cc(ccc1C)NC(=O)N1CCN(CC1)C(=O)N2 |
69,321,708 | CCC(=O)CCCCC[C@H](NC(=O)c1ccccc1-n1cnnn1)C(=O)NCCN1CCc2ccccc21 |
40,960,329 | CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@@H]1c1ccc(C(C)(C)C)cc1 |
71,426,328 | O=[N+]([O-])c1cccc([N+](=O)[O-])c1/N=N/c1ccccc1 |
161,454,972 | CC(C)N(CCCNCCN1C(=O)c2cccc3c(N4CCCCC4)c([N+](=O)[O-])cc(c23)C1=O)CCN1C(=O)c2cccc3c(N4CCCCC4)c([N+](=O)[O-])cc(c23)C1=O.CC(C)N(CCCNCCN1C(=O)c2cccc3c(N4CCN(C)CC4)ccc(c23)C1=O)CCN1C(=O)c2cccc3c(N4CCN(C)CC4)ccc(c23)C1=O.CC(C)N(CCCNCCN1C(=O)c2cccc3c(N4CCNCC4)ccc(c23)C1=O)CCN1C(=O)c2cccc3c(N4CCNCC4)ccc(c23)C1=O.CC(C)N(CCCNCC... |
149,532,349 | COc1cc(C)ccc1NC(=O)C(=O)CCc1ccccc1 |
143,831,377 | CNC1C=CC(=C(c2ccc(N(C)C)cc2)c2ccc(N3CCN(CCCCCC(=O)OC)CC3)cc2)C=C1 |
59,247,913 | COCCOCCOCCOCCNC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)Cn1cc(CCCF)nn1)C(C)C |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.