CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
154,423,351 | COc1cc(C=Cc2ccccc2)c(N)c(OC)c1-c1ccc(C)cc1 |
90,025,104 | CC1(C)Oc2ccc(-c3cncnc3)cc2C2(COC(N)=N2)C12COC2 |
144,741,378 | C=CC(C)(C)C(C)(C)OB(C)c1ccc2cc(C3=Nc4ccccc4NC3)ccc2c1 |
89,623,956 | CC(C)CCN1/C(=C\C2=C(O)/C(=C\C3=[N+](CCC(C)C)c4ccc([N+](=O)[O-])cc4C3(C)C)C2=O)C(C)(C)c2cc([N+](=O)[O-])ccc21 |
68,333,805 | COC(=O)NC(C(=O)N1CCCC1C(=O)Nc1ccc(CC2(c3ccccc3)Cc3cc(NC(=O)C4CCCN4C(=O)C(NC(=O)OC)C(C)C)ccc3O2)cc1)C(C)C |
140,862,639 | CC(C)(C)C1(C2(C(C)(C)C)c3cc(N(c4ccc([Si](C)(C)C)cc4)c4ccc([Si](C)(C)C)cc4)ccc3-c3ccc(N(c4ccc([Si](C)(C)C)cc4)c4ccc([Si](C)(C)C)cc4)cc32)c2cc(N(c3ccc([Si](C)(C)C)cc3)c3ccc([Si](C)(C)C)cc3)ccc2-c2ccc(N(c3ccc([Si](C)(C)C)cc3)c3ccc([Si](C)(C)C)cc3)cc21 |
139,589,888 | CCCCCCCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@](C)(CC)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC |
67,942,348 | CCCN1CC(CO)=C[C@@H]2c3cccc4[nH]c(Br)c(c34)C[C@H]21 |
139,792,025 | CCOOC(=O)C(C)(C)OCC |
87,264,541 | CCc1nc(NNC(=O)C(CC2CCCC2)CN(O)C=O)nc(N2CCN(CC)CC2)n1 |
161,975,628 | Cc1nc(C)c2c(c1C)-c1cccnc1C2 |
26,201,935 | CC[C@H](OC(=O)c1ccc(OCC(=O)N2[C@@H](C)CCC[C@@H]2C)cc1)C(=O)Nc1cc(C)on1 |
141,642,052 | CCOC(=O)c1ccc([C@@H](CO[Si](C)(C)C(C)(C)C)N[S@@+]([O-])C(C)(C)C)c(F)c1 |
142,241,154 | CC(C)C[C@H](NC(=O)[C@@H]1CC(=O)NCCCCCCOC(=O)N[C@@H](C(C)C)C(=O)N1)C1(C[C@@H](C)C(=O)N[C@H](C(=O)NCc2ccccc2)C(C)C)CC1 |
121,278,148 | C[C@@H]1CC(=O)Nc2cccc(-c3ccc(-c4ccccc4)cc3)c2N1 |
163,662,021 | C=[N+]=C(CC(=C)Cc1cc(F)c(F)cc1F)N1CCn2c(nnc2C(F)(F)F)C1 |
159,230,993 | CC(C)c1ccc2c(cnn2C)c1.CC(C)c1ccc2cnn(C)c2c1.Cc1nc2ccc(C(C)C)cc2s1 |
89,524,617 | CC(C)(C)OC(=O)N1CCC(O)(C2(C#N)CCC2)CC1 |
87,706,892 | CN(C)CC[C@@H](C(=O)NN1CC[C@H](N(C(=O)C(C)(C)C=O)C2CCCCC2)C1)C(N)c1ccc(Cl)cc1 |
145,120,073 | C=C/C=C\C.C=CC.CC#CC.Nc1n[nH]c(=O)c2c1c(-c1ccc(OC3Cc4ccccc4C3)cc1)nn2C1CCCN(C=O)C1 |
140,047,794 | Cc1cc(F)ccc1C1CCCN(C(=O)NCC(C)(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1 |
50,769,057 | CC(C)Cn1c(=O)c2cc(F)ccc2n2c(SCC(=O)NCc3ccccc3)nnc12 |
1,561,594 | Cc1ccc(NC(=O)COc2ccc(C(C)(C)c3ccccc3)cc2)c(Br)c1 |
158,152,708 | CC1CCC(c2ccc(-c3cc(F)c(F)c(F)c3)c(F)c2)CC1.[H][H].c1ccc(-c2ccc(C3CCCCC3)cc2)cc1 |
67,004,903 | COCc1c(-c2ccc(F)cc2)nc2c(Nc3ccc(-c4cnc(C)o4)c(OC)c3)cncn12 |
24,241,022 | CCN1CCc2nc(NC(=O)COc3c(Cl)cccc3Cl)sc2C1 |
42,916,073 | CC(NC(=O)Cn1ccccc1=O)C12CC3CC(CC(C3)C1)C2 |
57,679,905 | CCCCCCCCCCCCCC[C@@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)[C@@H](N)COC1OC2COC(c3ccccc3)OC2C(OCc2ccccc2)C1OCc1ccccc1 |
70,174,918 | COc1ccc2nccc(C(F)CC[C@@H]3CCN(CC#Cc4ncccn4)C[C@@H]3CC(=O)O)c2c1 |
124,548,894 | Cc1ccccc1C(=O)N[C@@H](C)c1nnc(SCC(=O)Nc2ccc(F)cc2)n1C |
71,972,839 | CCn1cc(CNc2ccccc2CN2CCC(O)CC2)cn1 |
156,534,382 | O=P(Oc1ccc(/N=N/c2ccccc2)cc1-c1cccc2ccccc12)(Oc1ccc(/N=N/c2ccccc2)cc1-c1cccc2ccccc12)Oc1ccc(/N=N/c2ccccc2)cc1-c1cccc2ccccc12 |
10,150,747 | NCCCNc1nc(-c2ccc(-c3ccc4c(c3)OCO4)cc2)cc2ncccc12 |
154,120,944 | CC(C(=O)c1cccc([N+](=O)[O-])c1)N(Cc1ccccc1)Cc1ccccc1 |
67,573,775 | CN[C@@H]1CCC[C@@H]1COc1ccc(C(C)(C)c2ccccc2)cc1 |
100,209,324 | S=C1N[C@H](c2ccccn2)[C@@H](c2ccc(-c3ccc(Br)cc3)o2)N1CCCN1CCOCC1 |
69,127,670 | COC(=O)[C@H](Cc1ccc(OCCCN(C(=O)C(C)(C)C)c2cccc(C)c2)cc1)Nc1ccccc1C(=O)c1ccccc1 |
158,070,788 | Cc1cc(-c2ccc3c(c2Cc2ccccc2)CCC(=O)C3)cn(C)c1=O |
169,789,762 | NC1CC2CC[C@@H](C1)N2S(=O)(=O)c1ccc(OC(F)F)cc1 |
57,523,577 | COc1ccc(S(=O)(=O)N(Cc2cn(CCOCCOCCOCCOS(=O)(=O)c3ccc(C)cc3)nn2)[C@@H](C(=O)NO)C(C)C)cc1 |
135,185,525 | C[C@@H](C(N)=O)N(CC1CC1)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 |
58,093,854 | CNC(=O)c1ccc(Nc2nc(-c3cncnc3)cc3cc[nH]c(=O)c23)cc1 |
159,457,529 | CNC(=O)Oc1ccc(OC(=O)NC)c2occc12 |
28,949,726 | Cn1cc(-c2cccc(C(=O)O)c2)cn1 |
136,646,270 | Cc1ccccc1-n1c(O)c(/C=N/c2cccc(Cl)c2)c(=O)[nH]c1=S |
2,312,126 | O=C(Nc1ncc(Cc2ccc(SC(F)F)cc2)s1)c1ccc(I)cc1 |
170,967,274 | CCC.COc1ccc2c(c1)ncn2C |
71,997,740 | COCCN(Cc1ccccn1)S(=O)(=O)c1cccc(F)c1C |
155,391,169 | Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CCCCCCC=O)c21 |
90,963,431 | C=NNC(=O)c1nn(Cc2c(Cl)cccc2Cl)c2ccccc12.Cc1nn(Cc2c(Cl)cccc2Cl)c2ccccc12.O=C(O)c1nn(Cc2c(Cl)cccc2Cl)c2cccnc12.O=C(O)c1nn(Cc2c(Cl)cccc2Cl)c2ccncc12.O=C(O)c1nn(Cc2c(Cl)cccc2Cl)c2cnccc12.O=C(O)c1nn(Cc2c(Cl)cccc2Cl)c2ncccc12 |
68,955,905 | COC(=O)c1ccc(SCC(=O)NC2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)cc1C(F)(F)F |
67,297,841 | CC(C)P(N/C(=N/CCN(C)C)c1ccccc1)C(C)C |
56,948,718 | Cc1nc2cc[nH]n2c(=O)c1N(C)c1cccc(F)c1 |
127,259,679 | O=C(/C=C/c1ccccc1Cl)c1ccc(NC(=O)c2ccccc2)cc1 |
142,936,347 | CC=C1C(=O)S/C(=C\COC2CCCC(OCc3nc(-c4ccc(F)cc4)oc3C)C2)C1=O |
8,495,161 | CC(C)CC[C@]1(C)NC(=O)N(CC(=O)NCc2ccc(Cl)cc2)C1=O |
22,248,273 | CC(C)(C)Oc1cncc(C=O)n1 |
139,314,856 | [H]/N=C/C(=C\C)c1ccc(-c2ccc(-c3ccc(C(/N=C/c4ccccc4)NC(N)c4ccccc4)cc3)c3ccccc23)cc1 |
160,906,876 | NC(Cc1ccc(F)cc1)C(=O)O.S |
126,106,899 | CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)ccc3OCc3ccc(Cl)cc3Cl)c(=O)n2[C@@H]1c1ccccc1OC |
168,765,453 | c1ccc2c(c1)sc1ccnc(-c3ccc(N(c4ccc(-c5ccc6cnccc6c5)cc4)c4ccc(-c5ccc6cnccc6c5)cc4)cc3)c12 |
155,705,664 | CC.CC(C)(C)OC(=O)Nc1cc(OCc2ccccc2)ccn1 |
169,623,845 | CCc1cccc(-c2cc(C)cc(-c3cc(OC)cc(-c4cc(CC)cc(-c5cc(C)cc(-c6cccc(OC)c6)c5)c4)c3)c2)c1 |
124,444,343 | CN1C(=O)C(=Cc2c(F)cccc2Cl)C(=O)N(C)C1=S |
69,120,163 | Cc1ccnc(C(=O)C2CNCCN2)c1 |
14,345,056 | C/C=N/NS(=O)(=O)c1cccc2c(N(C)C)cccc12 |
139,426,165 | Cn1cc(-c2ccc(NC(=O)C(NCCc3ccc(C#N)cc3)c3ccc(C#N)cc3)nc2)cn1 |
58,956,509 | COc1ccc([C@@H]2Nc3ccc(C(F)(F)F)cc3[C@H]3OCCC[C@H]32)cc1 |
24,858,929 | [H]/N=C(\N)c1ccc(CC2Oc3cc(N(Cc4ccccc4)C(=O)C(=O)OCC)ccc3N(C)C2=O)cc1 |
71,792,298 | O=C(Nc1ccc(-n2nnc(C(=O)N3CCCC3)n2)cc1)c1cccc(Cl)c1 |
21,349,971 | Cc1cc(OC[C@@H]2CO2)c(C)cc1NC(=O)OC(C)(C)C |
68,876,775 | Cc1c(Cl)cccc1S(=O)(=O)[C@@]1(NC(=O)N2CCSCC2)CCCNC1 |
129,620,994 | COc1cccc([C@H]2CCN(Cc3ccn[nH]3)C2)c1OC |
71,200,954 | COC1(C)C=c2cc(CO)n(Cc3ccc(Cl)cc3)c2=NC1 |
95,226,470 | C[C@@H](c1nnc(SCC(=O)O)n1-c1ccccc1)n1ccnc1 |
57,775,243 | COc1c(Cl)cc(Cl)cc1C(C)(C)C |
153,954,341 | COc1ccc(-c2cc(F)ccc2Cl)cc1 |
168,190,863 | O=C(NN1C2CCC1CN(c1nc(Cl)nc3c(F)c(Cl)ncc13)C2)OCc1ccccc1 |
170,018,696 | Cc1cc(C)c(-c2cc3c(cc(C=C4C(=O)c5cc6ccccc6cc5C4=O)n3C)o2)c(C)c1 |
69,023,295 | NC(CO)C(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1 |
161,863,124 | C.C=Cc1c(F)c(F)c(Br)c(F)c1F.C=Cc1c(F)c(F)c([B-](c2c(F)c(F)c(C=C)c(F)c2F)(c2c(F)c(F)c(C=C)c(F)c2F)c2c(F)c(F)c(C=C)c(F)c2F)c(F)c1F |
59,006,440 | CN(CC(=O)O)C1CCCc2ccccc21 |
167,360,221 | C=CCOC(=O)C1C(C(=O)O)C2N(CCC2(F)F)C12C(=O)Nc1c(Cl)cc(Cl)cc12 |
12,229,680 | O=[N+]([O-])c1ccc(-c2nc(CCl)cs2)s1 |
148,306,254 | CCI(CC)S(C)(c1ccccc1)c1ccccc1 |
90,255,984 | CCCCOC(=O)/N=N/C(=O)Oc1ccc(C)cc1 |
154,596,196 | c1ccc(-c2nc(-c3cccc(-n4c5ccccc5c5c6c(ccc54)N(c4ccccc4)c4ccccc4O6)c3)nc(-c3cccc4c3-c3ccccc3C43c4ccccc4-c4ccccc43)n2)cc1 |
44,294,785 | C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC=C3C4[C@@H](C)[C@H](C)CC[C@]4(C(=O)O)CC[C@]32C)[C@@]1(C)CCC(=O)O |
166,742,451 | c1ccc(-c2nc(-c3ccc4sc5ccccc5c4c3)nc(-c3cccc4oc5cccc(-c6cccc7sc8ccccc8c67)c5c34)n2)cc1 |
68,315,164 | CC=COC1CCC(C)CC1 |
146,383,604 | Cc1ncnc(N2CC3CC[C@@H](C2)C3Nc2nc3c(OCC(F)(F)C(F)(F)F)cccn3n2)c1F |
162,223,791 | Cc1cc(C)cc(Cc2cc(C)cc(C(F)(F)F)c2)c1.Cc1cc(C)cc(Cc2cc(C)cc(C)c2)c1.Cc1ccc(C(F)(F)F)c(Cc2cc(C)ccc2C(F)(F)F)c1.Cc1ccc(C)c(Cc2cc(C)ccc2C)c1.Cc1ccc(Cc2ccc(C)c(C)c2)cc1C.Cc1ccc(Cc2ccc(C)cc2C)c(C)c1 |
89,000,898 | C=C1C=C(CCc2cccc(F)c2F)N(CC(=O)O)c2nn(CC)cc21 |
89,269,425 | C=C(Nc1ccc(N)cn1)c1cc(OCC(C)C)cc(OC(C)C)c1 |
154,035,656 | CNC(=O)C1C=CC=C(F)C1(Br)Nc1nc(Cl)ncc1Cl |
100,245,401 | CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccc(Br)cc1 |
90,033,008 | Cc1cc(C)c(-c2nc3cc(N4CCOCC4)ncc3[nH]2)cc1C(=O)N1CC(c2ccc(C#N)cc2)C1 |
145,563,368 | CC(=O)c1cc(C)n(CCC2CCCCC2)c1C |
1,493,652 | Cc1ccc(/N=N/N2CCC[C@@H]2C(=O)O)cc1 |
2,041,249 | O=C(CCCNC(=O)OCc1ccccc1)Oc1cc2oc(=O)c3c(c2cc1Cl)CCC3 |
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