CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
30,702,212 | O=C(CC(c1ccccc1)c1ccccc1)N(C[C@H]1CCCO1)c1nc2c(F)cccc2s1 |
135,125,913 | CN1C(N)=NC(C)(c2cc(I)cc(F)c2F)CS1(=O)=O |
58,748,819 | [C-]#[N+]c1cc2c(Oc3ccc(NC(=O)Nc4ccccc4)c(F)c3)ccnc2cc1CCCOC |
5,623,170 | CCOC(=O)c1c(NC(=O)C(=O)N/N=C\c2cccc(Cl)c2Cl)sc2c1CCC2 |
67,331,735 | O=C(O)CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCCCCCCO |
68,775,604 | CCC1(NCC(=O)N2CCC[C@H]2C#N)CC2CN(C(=O)N(C)C)CC2C1 |
92,369,904 | CC[C@]1(C)N=C(SCC(=O)Nc2cc(Cl)cc(Cl)c2)C(c2ccc(Br)cc2)=N1 |
68,712,153 | COC(=O)NCCO[C@@H](c1cccc(Cl)c1)[C@@H]1CCCN(C(=O)NC(CN(C)C(=O)OC(C)(C)C)C(O)C2CCCCC2)C1 |
88,488,572 | O=C(O)O.[Ba].[Ba] |
159,544,222 | CC(C)OC=O.Oc1ccccc1 |
156,117,660 | O=C1Oc2ccccc2C(=O)C1Cc1c(O)c2ccccc2oc1=O |
157,033,131 | FC(F)(F)c1cncnc1.O=c1[nH]cc(-c2cc(C3CC3)c3nccn3n2)c(=O)[nH]1 |
70,650,038 | C[C@@H]1CN(c2cnc3ccc(-c4ccc5oc(N)nc5c4)nc3c2)CCN1 |
73,410,766 | O=C(C=Cc1ccccc1)ONS(=O)(=O)c1ccccc1 |
134,208,026 | CN(CC1OCCc2c(O)cc3c(c21)OCO3)C(=O)O |
97,418,920 | Cc1cccc(CN2CCC3(CC2)C[C@@H](OCC2CCOCC2)CO3)c1 |
141,633,269 | Clc1ccc(Cl)c(Cn2c(CCc3cccnc3)nc3ccc(-c4ccncc4)cc32)c1 |
139,781,532 | Cc1ccc2cccc(OCc3ccccc3N3NC(C(=O)CCCC(=O)O)C(=O)OC3(Cl)C#N)c2n1 |
28,063,369 | C1CC(N2CCSCC2)CCN1 |
118,157,173 | Cc1c(-c2c(-c3ccc(F)cc3)sc3ncnc(O[C@H](Cc4ccccc4OCC(F)(F)F)C(=O)O)c23)ccc(O)c1Cl |
62,784,664 | Fc1cc(F)cc(OC2CCNC2)c1 |
125,835,421 | COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OCc4ccc(Br)cc4)cc3)C2=O)cc(Cl)c1OCc1ccc(C)c(C)c1 |
32,061,266 | O=C(NCc1ccc(Br)s1)Nc1ccccc1 |
3,690,873 | COc1cc(C(F)(F)F)ccc1C(=O)O |
166,971,607 | CN(c1ncc(-c2cc3cnccc3cc2O)nn1)[C@@H]1CCC[C@@H]1F |
7,494,635 | C[C@H](/C=N/NC(=O)c1ccc2c(c1)OCO2)c1ccccc1 |
129,138,847 | N#Cc1ccc([C@@]23Oc4cc(Cl)cnc4[C@]2(O)[C@H](O)[C@H](CN)[C@H]3c2ccccc2)cc1 |
70,660,311 | CCCO[C@@H](c1cc(Cl)ccc1C)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1 |
59,969,797 | COc1ccc(Cl)cc1CNC(=O)CN1CCCC[C@H](/N=C(\NC#N)Nc2ccc3oc(C)cc3c2)C1=O |
20,151,894 | FC(F)(F)C(F)(F)Oc1ccc(Cl)cc1Cl |
136,612,797 | CCCc1c(OCCCn2ncc3cc(CC#N)ccc32)ccc(/C(=N/C)C(F)(F)F)c1O |
67,202,359 | COc1ccc(C(=O)Nc2n[nH]c3c2CN(S(=O)(=O)c2cc(F)cc(F)c2)CC3(C)C)c(NC(=O)[C@H]2CCCO2)c1 |
100,537,297 | CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 |
140,622,839 | CC(C)OC(=O)CCC[C@H]1CC[C@@H]2[C@@H](/C=C/CCOc3cccc(Cl)c3)[C@H](O)C[C@@H]2OC1 |
1,915,446 | Cc1cc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)c2c(-c3ccccc3)cc(=O)oc2c1 |
168,761,618 | Nc1nnc(N2CCC3(CC2)O[C@@H]2CC[C@@H](c4ccccc4)N2C3=O)s1 |
58,792,782 | Cc1ccc2c(c1)COC(=O)N2C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 |
95,341,483 | Cc1cc(C)n(C[C@@H]2CCCN2CC(=O)NC2CCOCC2)n1 |
118,465,659 | O=C1C[C@@H](c2ccccc2)CN1Cc1ccc(-c2cnco2)cc1Oc1ccc(Cl)c(F)c1 |
170,013,261 | Cc1c(C#N)cccc1[C@@H](C)Nc1nnc(C)c2sc(C(=O)C3(C)CCOCC3)cc12 |
88,364,552 | CC1=[C-]CC=C1.CC1=[C-]CC=C1.C[Si](C)(Cl)Cl.[Zr+2] |
149,358,463 | O=C1CC(c2cc(CCC(=O)C(F)(F)F)ccc2Cl)=NN1c1ccc(C(F)(F)F)cc1 |
161,802,230 | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.CC(C)CN(C[C@@H](OC(=O)[C@@H](N)OCCCN)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 |
51,591,683 | C[C@@H](CC(=O)N[C@@H](Cc1ccccc1)c1ccc2c(c1)OCCO2)n1cccn1 |
18,947,285 | COc1ccc2scc(CCNC(=O)NC3CC3)c2c1 |
161,642,421 | O=c1c(O)c(-c2ccc([N+](=O)[O-])cc2)c(=O)c1=O.O=c1c(O)c(-c2ccc([N+](=O)[O-])cc2)c1=O.O=c1c(O)c(-c2cccc([N+](=O)[O-])c2)c(=O)c1=O.O=c1c(O)c(-c2cccc([N+](=O)[O-])c2)c1=O.O=c1c(O)c(-c2ccccc2[N+](=O)[O-])c(=O)c1=O.O=c1c(O)c(-c2ccccc2[N+](=O)[O-])c1=O |
130,374,508 | C=C(F)/C(=C\C=C(/C)F)CNC(=O)c1cn2c(c(O)c1=O)C(=O)N1[C@H](C)CCO[C@H]1C2 |
168,105,885 | C[C@H](c1ccncc1)c1cnc([C@H](O)C(F)(F)F)[nH]1 |
121,427,150 | c1ccc(P(c2ccccc2)C2CCC3CCCCC3C2C2C3CCCCC3CCC2P(c2ccccc2)c2ccccc2)cc1 |
88,076,388 | CC(=O)C(C)(C)C(C)CC(=O)CCC(=O)CCCC=O |
169,036,556 | CCNC(=O)N1CC2(CC2)[C@H](NS(C)(=O)=O)[C@@H]1Cc1cccc(-c2ccccc2)c1 |
168,897,795 | O=C(O)c1cc(C(=O)O)c2cc(-c3ccc(-c4ccc(-c5ccc6nc(C(=O)O)cc(C(=O)O)c6c5)cc4)cc3)ccc2n1 |
70,887,433 | CCOC(=O)CCN1c2ccc(C)cc2[C@H]2CC(C)(N)CCC[C@@H]21 |
67,318,401 | Cn1cnc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2cccc(C(=O)O)c2)c1 |
18,761,121 | CC(=O)c1ccc2cc(N(C)CCO)ccc2c1 |
118,989,841 | CN1CCC(=NNc2cccc([N+](=O)[O-])c2)CC1 |
100,243,222 | Cc1cccc(C)c1NC(=O)CSc1ccc(S(=O)(=O)N(C)c2ccccc2)cc1 |
88,064,540 | CS(=O)(=O)OCc1cn2ccsc2n1 |
98,276,433 | Cc1nc(-c2ccccc2)ccc1C(=O)[C@H](C#N)C(=O)NC1CC1 |
153,746,603 | CC(N)(O)Oc1cccc(N)c1 |
124,670,193 | Cc1cc(C)n([C@H]2CCCCO2)n1 |
118,718,887 | C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O |
144,762,367 | C=N/C(NC=O)=C(/C(=O)N(CC)CCCO)N(COCC)Cc1ccc(Cl)cc1 |
141,147,591 | CS(=O)(=O)c1c(-c2ccccc2)ccc(N2CCCC2=O)c1F |
124,949,023 | Cc1cnc([C@H]2CN(C(=O)C(C)(C)c3cccc(F)c3)CCO2)[nH]1 |
55,194,424 | CCNc1c(CC)c(C)nc2ccc(OCC)cc12 |
88,275,985 | COC(=O)[C@H](CC(F)F)NCl |
155,251,770 | CC(C(=O)N1C[C@H](F)[C@H](NC(=O)c2cc(-c3cc(C(F)(F)F)c4c(N)ncnn34)ccc2OCC(F)(F)F)C1)C(F)(F)F |
125,685,614 | CC1=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@@H]4CC(=O)N(c5ccccc5C)C4)c3)C(=O)[C@@H]2C1 |
132,203,126 | CC(C)(C)OC(=O)NC1CCN(C(=O)c2nc(S(=O)(=O)Cl)ccc2Cl)C1 |
68,239,197 | CC1CCC(C2CCC(C3CCC(C)C(C)C3F)CC2)CC1 |
60,172,354 | CN1CCN(CC2=Cc3cccc4cccc(c34)C2=O)CC1 |
118,961,298 | C[C@@H](C(=O)Nc1cncc(-c2cnc(N3CC4C(C3)C4(F)F)nc2)n1)n1cnc2c1c(=O)[nH]c(=O)n2C |
132,259,274 | COC1(C(NC(=O)c2ccc(C#CC#CC3CN(C(C)=O)C3)cc2)C(=O)NO)CS(=O)(=O)C1 |
141,390,442 | CC(O)(Oc1ccccc1)c1ccccc1CO |
68,141,888 | CC[N+]1(CC)c2ccccc2CC(CN)(CCN)c2ccccc21 |
157,626,551 | O=C1C(CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1.S |
84,819,746 | FC(F)(F)c1cccc2ccnc(Cl)c12 |
131,811,211 | CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCC(C)C |
66,716,872 | CCC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1NC1CCC(CN(C)C)CC1 |
122,475,062 | C=CC(=O)Nc1cc(Nc2ncc3cncc(-c4cccc(F)c4)c3n2)ccc1N(C)C1CN(C)C1 |
40,652,423 | C[C@@H](Sc1nc2ccccc2[nH]1)C(=O)NC1CCCCC1 |
52,142,710 | Cc1csc(=O)n1CCC(=O)NC[C@H]1CCOC1 |
30,827,387 | CN(C)[C@H](CNC(=O)c1cccc(C(N)=O)c1)c1ccccc1Cl |
69,612,271 | COc1ccc(-n2nnnc2C(F)(F)F)cc1CNC1CCN(C(=O)CCC(N)=O)CC1c1ccccc1 |
129,427,475 | CN1CCC[C@@H]1[C@H]1CCCN1C(=O)[C@H]1CC(=O)N(Cc2ccco2)C1 |
117,775,911 | C=CCN(CC=C)c1ccc(C(=O)c2ccccc2C(=O)OC)c(O)c1 |
158,895,978 | CC(=O)[C@H](CCCCNC(=O)[C@H](C)NC(=O)[C@H](CO)CC(=O)[C@H](CO)NC(=O)[C@H](C)CC(=O)[C@H](CO)NC(=O)[C@H](CO)CC(=O)CC[C@H](NC(=O)CCCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O)NCC(=O)[C@H](CCCCNC(=O)[C@H](C)CC(=O)[C@H](CO)NC(=O)[C@H](CO)CC(=O)[C@H](C)NC(=O)[C@H](CO)CC(=O)[C@H](CO)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O)N... |
67,322,499 | CCc1cccc(CN(C)[C@H]2CCN(c3ncccc3C(=O)OC(C)C)C2)c1 |
92,271,032 | O[C@@H]([C@@H]1OCO[C@@H]1[C@@H]1COCO1)[C@@H]1COCO1 |
155,775,782 | C[C@H](NC(=O)c1cc(Cl)cc(C(F)(F)F)c1)c1ncnn1-c1ccc(CO)cn1 |
92,374,401 | Cc1cccc(NC(=O)C[C@H](C)S(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)c1 |
4,088,839 | Cc1cccc(C)c1NC(=O)c1cc(S(=O)(=O)N2CCC3(CC2)OCCO3)ccc1F |
156,984,765 | CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC[C@H]1[C@@H](O)CC(=O)[C@@H]1/C=C/[C@@H](O)CCCCC)COP(=O)(O)OC[C@H](N)C(=O)O |
86,655,008 | CC(C)OC(=O)N1CCC(ON=C2CCN(c3cc(F)c(CNC(=O)N=S(=O)=O)cc3F)CC2)CC1 |
26,470,264 | CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1 |
140,395,224 | CC(C)N1CC=C(C2=Cc3c([N+](=O)[O-])cccc3S23OC(=O)C=CC(=O)O3)CC1 |
156,829,172 | Cc1c(-c2cc3ccc(N4CCNCC4)cc3n2CC2CC2)oc2cc(C(=O)N3CC4CCC3C4C)ccc12 |
141,094,319 | CCCCO[Si](C)(C)CCCc1cccs1 |
67,587,377 | CCOC(=O)[C@H](CCSC)NC(=O)CN(Cc1cccc2ccccc12)C[C@@H]1CCCN1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.