CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
156,803,729 | CCO[Si](OCC)C(C1CC1)C1CC1 |
45,366,786 | COc1cccc(N2CCN(Cc3cc(=O)n4c(C)csc4n3)CC2)c1 |
134,296,524 | CC1(c2cc(-c3ccc(F)cc3)nc3cc(C(=O)N4CCN(C(=O)C5(O)CCC5)CC4(C)C)oc23)CC1 |
22,492,468 | O=C(O)/C=C/c1cccc(S(=O)(=O)Nc2cccc(Br)c2)c1 |
58,756,083 | CCO[Sn](OCC)(OCC)c1ccc2ccccc2c1 |
132,202,553 | CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OCCC(C)(C)C(=O)OC(C)(C)C)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2([C@@H](O)CN)CC1=O |
18,521,197 | CC(C)C(=O)OCC(C)C(C)(O)C(C)C |
99,941,961 | Cn1cnc2cc(C(=O)N3CC[C@H]3c3cccs3)ccc2c1=O |
146,398,853 | CC(C)(CCNC1CC(N)C1)C1CC1 |
89,739,197 | CCC(N)Oc1ccc(C(=O)Nc2nc(-c3ccccn3)cs2)cc1 |
43,466,937 | CC(NCc1ccc(-c2ccccc2)cc1)C(=O)O |
26,821,149 | CN(C(=O)c1ccc(F)cc1)[C@@H](c1cccs1)c1c[nH]c2ccccc12 |
93,147,094 | C=CCn1c(CN(C[C@@H]2CCCO2)C(=O)c2cccs2)cnc1S(=O)(=O)Cc1ccccc1 |
135,300,110 | C=CC(/C=C\C(C)=N\c1ccc(Nc2ccc(NC(=O)CC)cc2)cc1)=N\c1ccccc1 |
140,186,565 | C=C(C)C(=O)SC(C)Cc1cccs1 |
67,466,447 | COc1ccc(-c2ccc3c(c2)COC3=O)c(OCC(C)(C)OC(=O)C2CC2)c1OC |
17,375,204 | CCN1CCN(C(=O)c2cc(-c3ccncc3)nc3ccc(Cl)cc23)CC1 |
58,359,504 | COc1cc(OC)c(C(=O)CC2CCC(NC(=O)c3cc(C(N)=O)c(OCCCCCN)cc3OCCCCCN)CC2)cc1C(=O)CC1CCC(NC(=O)c2cc(C(N)=O)c(OCCCCCN)cc2OCCCCCN)CC1 |
131,987,891 | CCOC(=O)c1ncn2c(C3CCCC3)cc(C)nc12 |
11,003,247 | CCOC(=O)c1cn(-c2ccc(Br)cc2)c2ncccc2c1=O |
89,719,485 | CCC1CNCCN1c1ccc(C=O)cc1Cn1nc(-c2nc(-c3ccc(S(=O)(=O)C(F)(F)F)cc3)no2)cc1C |
88,891,826 | C/C=C(N)\C=C/C1CCC1C |
146,657,915 | C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](N(C)C(=O)OC(C)(C)C)C(C)(C)c1cn(C)c2ccccc12)C(C)(C)C)C(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)NCCN1C(=O)C=CC1=O)C(=O)O)C(=O)O |
4,683,864 | Cc1cccc(/N=c2\oc3ccccc3cc2C(=O)Nc2ccccc2C)c1 |
90,304,445 | CSCCC(NC(=O)c1ccc(C#Cc2ccc(-c3cc(C(=O)NN)c4cnccc4n3)cc2)cc1)C(=O)O |
125,966,162 | CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1 |
18,780,943 | C#CC(=O)O.C#CC(=O)O.C#CC(=O)O.CC1=CCC=C1.[Ti] |
90,360,408 | COC(=O)[C@]1(F)OC([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)[C@H](NC(C)=O)C(N)[C@@H]1F |
1,145,763 | CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N3CCOCC3)cc2c1 |
95,091,969 | COc1cc(OC)cc(C(=O)N[C@@H](C(=O)N2CCCc3ccccc32)c2ccccc2)c1 |
44,407,864 | Cc1cccc(S(=O)(=O)c2c(C)cc(C)nc2Nc2c(C)cc(C)cc2C)c1 |
21,538,847 | CCCCCCCCCCc1c(C(=O)c2ccccc2)cc(O)c(O)c1O |
881,242 | CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1cc(C)ccc1C |
49,764,596 | CCc1c(C)cnc(CN2C[C@H](CC(=O)N3CC[C@@H](O)C3)c3c(Cl)nc(N)nc32)c1C |
165,072,824 | Cc1cc(=O)oc2cc(C(=O)Cc3ccc4nc[nH]c4c3)ccc12 |
160,302,179 | Cc1ccc2c(c1)S(=O)(=O)N(C=O)C2=O |
140,797,600 | CC12C=CC=CC1(c1ccccc1)S2 |
7,090,892 | COc1ccc(C(=O)Nc2sc3c(c2C(N)=O)C[C@H](C)CC3)cc1 |
9,976,151 | Cc1ccc(OC(=O)NC2C(C(=O)OC(C)(C)C)=Nc3ccccc32)cc1 |
153,997,499 | O[SiH2]OCCCOCCOCc1ccccc1 |
134,592,201 | CC1C[C@]23Cc4ccc(O)cc4[C@](C)(C2)[C@@H](NCC2CCN(C(=O)OC(C)(C)C)CC2)[C@H]13 |
100,703,405 | C[C@@H]1CCSCCN1C(=O)NCCc1nn(C)c2ccccc12 |
53,107,242 | Cc1ccc(NC(=O)C2CCN(c3ncc(-c4cccc(C)c4)cn3)CC2)cc1 |
161,837,151 | [C-]#[N+]CO[Si](CCC)(OC)OC |
58,416,219 | Cc1nc(-c2cccnc2)sc1-n1ccc(-c2ccccc2F)n1 |
95,141,544 | CC(C)(NC(=O)[C@@H]1CC(=O)N(CC(F)(F)F)C1)c1ccc2c(c1)OCO2 |
746,209 | N#CC1=C(SCc2ccccc2)NC(=O)C[C@H]1c1ccccc1 |
134,156,317 | CC(C)Oc1cc(OCC2CO2)cc2oc3ccccc3c(=O)c12 |
158,472,269 | CC(C)(C)c1cccc(C(N)=O)c1.CC(C)(C)c1cccc(CO)c1.CC(C)(C)c1cccc(O)c1.COc1cc(C(C)(C)C)ccn1.Cc1cc(C(C)(C)C)ccn1.Cc1cccc(C(C)(C)C)c1 |
164,720,500 | COc1cc(-c2cn(C)c(=O)c(C)c2C)cc(Cl)c1CC1CCN(CC(=O)C2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3Cl)CC2)CC1 |
68,173,113 | C1=Cc2c3c(n(-c4cccc(-n5c6ccccc6c6ncccc65)c4)c2CC1)C=CCN3 |
90,468,180 | CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC.O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1 |
165,045,318 | c1ccc(-c2nc(-c3cccc(-n4c5ccccc5c5ccc(-c6ccc7oc8ccccc8c7c6)cc54)c3)nc(-c3cccc4oc5ccccc5c34)n2)cc1.c1ccc(-c2nc(-c3cccc4c3sc3ccccc34)nc(-n3c4ccccc4c4ccc(-c5ccc6oc7ccccc7c6c5)cc43)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3-c3ccc(-n4c5ccccc5c5ccc(-c6ccc7oc8ccccc8c7c6)cc54)cc3)n2)cc1 |
142,476,425 | CC.Cc1ccc(Nc2c(C(=O)N3CC(O)C3)c3cccnc3n2C)c(F)c1 |
70,639,301 | COCc1cccc(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOC(=O)OCCOCCON(O)O)c1 |
50,776,020 | CCOc1ccc(S(=O)(=O)N(CC)CCC(=O)N2CCNCC2)cc1 |
130,316,546 | COC[C@H]1O[C@@H](C)[C@@H](OC)C1O |
54,212,000 | CC1CC(N(C)C(=O)COc2nnc(C(F)(F)F)s2)=CC(C)(C)C1 |
14,993,716 | O=S(O)c1ccc2cc(S(=O)O)ccc2c1 |
3,022,203 | CN(CCO)S(=O)(=O)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F |
155,699,060 | CCN(CC(=O)OC)c1cc(NC(C)=O)c(/N=N/c2c(Br)cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OC |
141,782,060 | CC.COc1ccc2c(c1)C(NC1CC1)CCCN2C |
89,962,149 | COc1ccccc1C(=O)Nc1cc(C(=O)N[C@H](Cc2ccc(-c3cccc(Cl)c3)cc2)C[C@@H](O)C(=O)O)[nH]n1 |
67,954,419 | CCOC(=O)c1nc(C2CCCCC2)n(-c2cc(Cl)ccc2CC(=O)O)c1Br |
156,901,461 | CCCCCC(=O)OCn1ncc2cc(C[C@@H](N)CN3CCN(C4CCN(C)CC4)CC3)cc(C)c21 |
170,001,361 | CC(C)Cc1cncc2cnccc12 |
161,983,775 | C.CCCc1cnc(Cl)nc1C(=O)OCC.CCCc1cnc(Cl)nc1C(N)=O |
97,448,388 | CC(C)n1cnc([C@@H]2CN(C(=O)c3ccccn3)c3ccc(C(=O)NCc4cccnc4)cc32)n1 |
67,747,478 | C.c1ccc2ocnc2c1 |
22,643,515 | Cc1ccc(CN(C(=O)Cc2ccc(Cl)cc2)C2CCN(C)CC2)cc1.Cc1ccc(CN(C(=O)Cc2ccccc2)C2CCN(C)CC2)cc1 |
126,339,553 | O=C(CN1CCOCC1)N/N=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1 |
126,152,413 | CCn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1 |
154,248,233 | NS(=O)(=O)c1cccc(F)c1-c1ccc2c(ccn2-c2cccnc2)c1 |
88,777,251 | CCCC/C=C/NNOC(=O)C(=O)ONN/C=C/CCCC |
16,641,309 | CCOCCOc1ccccc1C(=O)O |
28,746,978 | COc1ccc(OC)c([C@@H]2C(C(=O)/C=C/c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)c1 |
167,534,760 | CC(=O)N1CCN(C(=O)c2c(Cl)cc(NC3CN(C4CCN(C(=O)[C@@](C)(O)c5cccc(Cl)c5)CC4)C3)cc2Cl)CC1.S |
88,921,464 | COc1ccc(CO/N=C(/Cc2ccc(OCC(=O)NCC3CCOCC3)cc2)c2ccccc2)cc1 |
5,882,873 | CCN1/C(=C2\C(=O)N=C(C)N2c2ccccc2)C=Cc2ccc(C)cc21 |
86,330,035 | C[C@H](NC[C@H]1CCCN(C(=O)OC(C)(C)C)C1)c1cnccn1 |
125,418,936 | CO[C@H]1C[C@@H](C)CC2=C(NCCN(C)C)C(=O)C=C(NC(=O)/C(C)=C/C=C\[C@@H](OC)[C@H](OC(N)=O)/C(C)=C/[C@@H](C)[C@H]1O)C2=O |
140,930,634 | C=CC(=O)OCCCCCCCCOc1ccc(/C=N/c2ccc(-c3ccc(OCCCCCCCCOC(=O)C=C)cc3)cc2)cc1 |
126,494,974 | C=C(Nc1nc(N(C)c2ccc(SC)cc2CC)cc2c1ncn2C)[C@H]1C[C@H]1F |
153,324,777 | C=CCOC(=O)N1CCC(CO[C@@H]2C[C@H](Nc3ncc(C(F)(F)F)c(-c4c[nH]c5c(S(C)(=O)=O)cccc45)n3)CN(C(=O)OC(C)(C)C)C2)CC1 |
59,726,576 | CS(=O)(=O)c1ccc(-c2ccc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(F)cc3F)o2)cn1 |
156,428,142 | c1ccc(-c2nc(-c3cccc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)c3)nc(-c3cccc(-c4ccc5c(c4)sc4ccccc45)c3)n2)cc1 |
139,006,962 | CCC(=O)Nc1nc2ccccc2n1CCc1ccccn1 |
17,378,159 | COC(=O)c1c(NC(=S)Nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2)sc2c1CCCCC2 |
67,168,803 | O=C(c1ccc(F)cc1)N1CCC(Oc2ccc(Cl)cc2)CC1 |
155,547,271 | [H]/N=C(/N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](C)N)CSCc2cc3cc(c2)CSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NCC(=O)O)... |
156,317,743 | NC(=O)C1C(=O)CNC(=O)C1c1ccc2c(c1)CNC2 |
88,329,819 | COC(=O)/C=C(\C)[C@H](C)Sc1nc(N)cc(Cl)n1 |
134,469,595 | Cc1cc2c(cc1Cc1cc3ccccc3s1)[C@]1(CC(O)CC(C)O1)OC2 |
11,392,952 | COc1cccc(C(=O)c2c[nH]c3ncc(-c4ccc[nH]4)cc23)c1 |
7,208,505 | CCN(CC)CCN(C(=O)c1ccco1)c1nc2c(C)cc(C)cc2s1 |
70,226,894 | CCCCCCOc1ccc(CCCOCCCCCCNCC(O)c2ccc(O)c(CO)c2)cc1 |
6,999,372 | CC(C)OC(=O)[C@@H](C)OC(=O)c1ccc(Cl)c(Cl)c1 |
129,121,671 | COc1ccc(-n2sc3ccccc3c2=O)c(C)c1 |
159,427,802 | Cc1cnccc1C(=O)C[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 |
125,467,698 | COc1ccc(C)cc1NC(=O)NS(=O)(=O)c1ccc(Cl)cc1 |
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