CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
46,277,314 | COc1ccc(CCNC(=O)c2ccc(C)c(-n3c(C)nc4cccnc43)c2)cc1OC |
89,630,717 | CCOC(=O)CCCCCCN1C(=O)CC[C@@H]1/C=C/[C@@H](OC(=O)Cc1ccc(OC(=O)NCCCC(O)(P(=O)(O)O)P(=O)(O)O)cc1)C(F)(F)c1cccnc1 |
75,517,894 | Cc1ocnc1CNC(=O)N[C@H](CO)c1ccccc1 |
67,215,639 | COc1ncccc1-c1nnc(-c2c(-c3ccccc3)noc2C)o1 |
2,214 | COc1cc(C(C)=O)ccc1O |
87,785,487 | Cc1c(C(F)(F)F)c(C(N)=O)c(CC(C)C)c(C2CCNCC2)c1C(F)(F)F |
7,102,977 | C/C=C/COC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccccc1Cl |
25,574,950 | COc1ccc([C@H](CNC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)N2CCCC2)cc1 |
141,756,913 | CC(C)(C)[Si](C)(C)OCC[C@H](CC1CCCCC1)C(=O)O |
159,404,594 | Brc1ccc2oc3c(c2c1)CCCC3Nc1ccccc1.C.C=C1CCCc2c1oc1ccc(Br)cc21.COC1CCCc2c1oc1ccc(Br)cc21.Cc1nnsc1C(=O)NC1CCCc2c1[nH]c1ccc(Br)cc21.c1ccn(C2CCCc3c2[nH]c2ccc(N4CCCC4)cc32)c1.c1ccn(C2CCCc3c2[nH]c2ccc(N4CCOCC4)cc32)c1 |
4,776,564 | Cc1ccc(C)c(OCn2ccc(C(=O)NC3CC(C)(C)NC(C)(C)C3)n2)c1 |
153,948,531 | CCC1=C[C@@H]2[C@H](C1)CC21OC(=O)CC(=O)O1 |
125,499,058 | COc1ccc([C@H]2CCC(=O)N[C@@H]2C)cc1B(O)O |
69,954,574 | CCCCCC[C@@](O)(CC)CNS(=O)(=O)c1ccc(Br)s1 |
142,312,720 | COC(=O)c1ccc(N2CC3CCC(OCc4c(-c5ccccc5OC(F)F)noc4C4CC4)CC3C2)nc1 |
22,390,771 | O=C1N(CCN2CCC(COc3ccccc3)CC2)CCN1c1ccc(F)cc1 |
89,666,640 | CC(=O)OCC(F)S(=O)(=O)O |
71,275,031 | N#Cc1c2c(c(N3CCC(C#N)CC3)n3c1nc1ccccc13)C1CCC2C1 |
169,710,021 | Cc1[nH]nc2ccc(-c3nnc4n3C(c3ccc(Cl)cc3)CC4)cc12 |
170,553,798 | Cc1cn2nc(B3OC(C)(C)C(C)(C)O3)cc(C3CC3)c2n1 |
16,392,673 | O=C(CSc1nnc2n1CCCCC2)c1ccc2ccccc2c1 |
18,511,212 | Cc1nc(N2CCCCC2)c2[nH]c(-c3ccc(Cl)c(Cl)c3)c(C)c2n1 |
71,494,405 | CCCc1cc(/C(N)=N/O)c(-c2sccc2C)c(-c2ccc(O)cc2F)c1 |
70,294,782 | CCCCCCCCCCCCCCCCCCN(C(=O)CCCCCCCCCCC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)CNC(=O)[C@@H](N)C(C)C |
57,979,463 | C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(COc3cccc4c(CCNS(N)(=O)=O)cccc34)[C@H](C)[C@H]12 |
57,176,293 | O=c1[nH]c(=O)n([C@@H]2CC(O)[C@H](CO)O2)cc1-c1ccccn1 |
169,822,892 | c1ccc(-c2cc(N(c3ccc(-c4ccnc5c4oc4ccccc45)cc3)c3ccc(-c4ccnc5c4oc4ccccc45)cc3)ccc2-c2ccc3ccccc3c2)cc1 |
56,916,275 | COc1ccccc1CNc1ccc2cc[nH]c2n1 |
162,172,680 | Cc1ccc(Oc2ccc(C)cc2)cc1.Cc1ccc(Oc2ccc(O)cc2)cc1.Nc1ccc(Oc2ccccc2)cc1.Oc1ccc(Oc2ccccc2)cc1.c1ccc(OCCOc2ccccc2)cc1 |
68,714,823 | CCOC(=O)[C@@]1(c2ccc(Cl)cc2)N=C(c2ccc(OC)cc2OC(C)C)N(S(=O)(=O)CCN2CCNC(=O)C2)[C@@H]1c1ccc(Cl)cc1 |
169,839,722 | Cc1cc(C#N)cc(C)c1-c1ccc(N)nn1 |
22,514,518 | CCc1nn(CC(=O)N2CCC(C)CC2)c(=O)c2cccn12 |
45,076,472 | NC(=O)N(c1cccc(C(F)(F)F)c1)c1cc2cccnc2nc1C(F)(F)F |
159,358,805 | C.C#CCC(C)(C)CCCCOC |
96,542,475 | C[C@]1(CO)CCC[C@H]1NC(=O)C[C@H]1C=CCC1 |
71,203,743 | COc1ccc(Cn2cnc3nc4n(c(=O)c32)CC(=O)N4C)cc1 |
125,093,177 | CC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccc(C)cc1 |
160,495,678 | Cc1cc(-c2c(-c3ccncc3)c3cc(Cl)ccc3[nH]c2=O)on1.Cc1cc(-c2c(Cl)nc3ccc(Cl)cc3c2-c2ccncc2)on1.Cc1cc(CC(=O)O)on1.Nc1ccc(Cl)cc1C(=O)c1ccncc1.O=P(Cl)(Cl)Cl |
89,091,887 | NC1CCCC(SCI)C1 |
10,996,601 | CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](OC(C)=O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C |
44,328,047 | CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C... |
10,367,114 | O=C(Nc1c(Cl)cccc1Cl)C1c2ccccc2COc2ccc(Br)cc21 |
160,800,280 | CCc1cn([C@H]2C[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC)O2)c2ncnc(N)c12.COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cc(CO)c(=O)[nH]c2=O)C[C@H]1O.COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cc(CO)c(N)nc2=O)C[C@H]1O.COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cc(CO)c3c(=O)[nH]c(N)nc32)C[C@H]1O |
1,121,241 | COc1cccc2cc(C(=O)NCc3ccccc3)c(=O)oc12 |
24,760,553 | CN1CCN(c2ccc(C(=O)Nc3ncn4c(C(F)(F)F)csc34)cn2)CC1 |
125,069,203 | Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)c2cccc(Br)c2)cc1 |
87,874,054 | Cc1cc(OCCC=NN=C(N)N)cc(OS(=O)(=O)c2cc(F)ccc2C)c1 |
153,601,335 | C=C(N1CC2CC(Oc3cccc(C(C)C)c3)CC2C1)n1ccc(C(=O)O)n1 |
72,232,866 | Nc1ccc(C=O)c(OC2CC2)c1 |
117,693,337 | FC(F)(F)c1ccccc1C#Cc1cc2c(nn1)Oc1ccccc1O2 |
45,812,766 | Cn1nc(C(=O)Nc2ccc(CC(=O)N3CCCC3)cc2)ccc1=O |
151,735,224 | CCOC(=O)/C=C(/c1cccc(NC(=O)OC(C)(C)C)c1)C(F)F |
95,132,403 | CC(=O)Nc1ccccc1NC(=O)CN(C)CC[C@@H]1CCCCO1 |
159,858,442 | CC=CCl.CCCCl |
167,180,918 | CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCCCCCCC(=O)OCCC(CCCC)CCCC)CCCNC(=O)C1CN(C(C)=O)C1 |
46,397,585 | Brc1ccc2c(n1)CCCN2 |
18,362,434 | Cc1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.O=S(=O)([O-])c1ccc(F)cc1 |
160,336,152 | C=S1(=O)C=Cc2cc(C(C)(C)C)ccc21.CC(C)(C)c1ccc2c(c1)CS(=O)(=O)C2 |
13,682,635 | CCC(=O)[O-].CCC(=O)[O-].[Ni+2] |
58,273,113 | C[C@@H]1C[C@@H](CCN2C(=O)c3ccccc3C2=O)O[C@@H](O)C1 |
100,524,324 | Cc1c(Cl)cccc1N(CC(=O)N(Cc1ccc(Br)cc1)[C@@H](Cc1ccccc1)C(=O)NC(C)C)S(=O)(=O)c1ccccc1 |
90,174,871 | CC(C)O[Si](OC(C)C)(OC(C)C)c1cccc(-c2c(F)c(F)c(F)c(F)c2F)c1 |
45,824,391 | CNC(=O)C1CCN(C(=O)c2cnc(-c3ccccc3)s2)CC1 |
132,198,572 | CCOc1ccc(NOC)cc1O |
97,329,176 | Cc1c(O)cccc1C(=O)N[C@H](C)Cc1cccs1 |
158,919,890 | Fc1ccc(Br)c2c(F)ccc(Br)c12.Fc1cccc2c(F)cccc12.[B]=NS |
124,943,957 | Fc1ccccc1Cc1cnc([C@@H]2CCCN(Cc3ccccn3)C2)o1 |
89,078,752 | C=C(CC(C)C)c1cnc(C)nc1 |
125,084,930 | CCOc1ccccc1N(CCCC(=O)N[C@H](C)c1ccc2c(c1)CCCC2)S(C)(=O)=O |
145,695,964 | COC(=O)c1ccc(C)c(C(=N\SF)/C(C#N)=C\N)c1 |
160,199,811 | CC.CC.CC.CC.CC.CC.CC(C)N1c2ccccc2NS1(=O)=O.CC(C)Nc1ccccc1.CC(C)Nc1ccccc1.CC(C)Nc1nccc2ccccc12.CC(C)Nc1ncccn1.CCN1CN(C(C)C)c2ccccc21.CCNC |
163,050,097 | CC1=C(C=O)[C@@H](C)CO1 |
140,767,924 | CC(C)(F)C[C@@H](C(=O)O[C@H](Cc1ccc(N2CCOCC2)nc1)C(=O)OCc1ccccc1)N(C=C=O)OC(C)(C)C |
71,198,869 | CC(C)(C)C(=O)NC1CCN(Cc2ccc(O)c(O)c2)CC1 |
44,366,830 | COC(=O)[C@H](CCSC)N(C(=O)c1ccccc1)C1CCN(C(=O)C2CSCN2)CC1 |
8,190,750 | CCOC(=O)c1ccc(S(=O)(=O)Nc2ccc(OC)cc2)cc1 |
19,029,113 | O=C(OCc1ccccc1)N1C=CC(c2cccnc2)CC1 |
162,769,602 | Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(O)(=S)O[C@H]3[C@@H](O)[C@H](n4c(=O)[nH]c5c(N)ncnc54)O[C@@H]3COP(=O)(S)O[C@H]2[C@H]1F |
20,802,933 | Nc1cccc(-c2c(Cl)nc(NC3CCC3)c(=O)n2CC(=O)NCC(=O)c2nccs2)c1 |
126,342,628 | Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)c2ccc(F)cc2)cc1 |
19,094,056 | Fc1cccc2c(OCCc3ccc4ccccc4c3)ccnc12 |
157,383,514 | CC(C)=CCCC(C)CC(=O)C(C)C.CC(C)C(=O)CC12CC3CC(CC(C3)C1)C2.CC(C)C(=O)CCC1CCOC1.CC(C)C(=O)CCCCC1CCCCC1.CC(C)C(=O)CCCCCc1ccccc1.CC(C)C(=O)CCCCc1ccccc1.CC(C)C(=O)CCCOc1ccccc1.CC(C)C(=O)CCc1ccc2ccccc2c1.CC(C)C(=O)CCc1ccccc1.CC(C)C(=O)CCc1ccccc1Br.CC(C)C(=O)CCc1ccccc1CO.CC(C)C(=O)CSc1ccc2ccccc2c1.CC(C)C(=O)CSc1ccccc1.CC(C)C(=... |
167,617,880 | CCS.CCS(=O)(=O)c1ccc(CC(=O)Cc2cc(Cl)c(-c3ccc(S(C)(=O)=O)cc3)c(Cl)c2)nc1.CCSc1ccc(CC(=O)Cc2cc(Cl)c(-c3ccc(S(C)(=O)=O)cc3)c(Cl)c2)nc1.CS(=O)(=O)c1ccc(-c2c(Cl)cc(CC(=O)Cc3ccc(Br)cn3)cc2Cl)cc1 |
88,918,741 | CSc1c(Cl)nc(-c2ccc(NC(N)=O)c(F)c2)nc1NCCO |
129,738,540 | C1=CN=C2SCC=C2C1 |
45,903,909 | Cc1occc1C(=O)Nc1nc(CC(=O)NCc2ccc(C(=O)N(C)C)cc2)cs1 |
134,261,891 | COc1cc(-c2ccc(F)c(F)c2)c(F)cc1-n1c2c(ccc1=O)CN(S(=O)(=O)Nc1ncccn1)CC2 |
4,226,085 | CCOc1ccc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1 |
126,699,590 | C=Cc1cc(-c2ccccc2)cc(-c2nc(-c3ccccc3)nc(-c3cc(Br)cc(-c4ccccc4)c3)n2)c1 |
160,275,641 | CCCCNCCCC.N=C=O |
70,297,733 | CCC(O)(CC)CCSC(C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@]12C |
95,224,601 | O=C(CCc1ccc(O)cc1)C[C@H](CCc1ccc(O)cc1)O[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O |
89,291,774 | O=Nc1ccc(OC(=O)N[C@H](C(=O)N2CC(c3cc(F)ccc3F)=C[C@H]2c2ccccc2)C2CC2)cc1 |
126,276,397 | COC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OC(C)C)c(Br)c3)C2=O)ccc1Cl |
20,216,430 | CCN(/C=N/c1cccc(-c2csc(N=C(N)N)n2)c1)CC |
136,890,766 | Cc1ccccc1C(=O)N1CCC(C(=O)N[C@H](C)c2n[nH]c(=O)[nH]2)CC1 |
88,271,669 | C=C/C=C(\OC)c1ccc(Cl)c(-c2ccc(NC(=O)c3ccncc3F)s2)c1 |
66,606,216 | CC(C)OC(=O)N1CCC([C@H](C)CCOc2cnc(N3C[C@@H](NC(=O)OC(C)(C)C)[C@H](c4ccc(F)cc4F)C3)nc2)CC1 |
88,800,095 | CN(C)C(=S)S.CN(C)C(=S)SSC(=S)N(C)C |
67,946,890 | CC(c1cccc(OCCCN2C(=O)c3ccccc3C2=O)c1)N(C)C |
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