CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
140,979,714 | CC(C)=CCC/C(C)=C/COc1c(OC/C=C(\C)CCC=C(C)C)c2ccccc2n(N(C)C)c1=O |
97,945,728 | CCCCS(=O)(=O)N1CC[C@H](c2nc3cccnc3n2CC)C1 |
63,217,118 | CCOCCOc1ccc(B(O)O)cc1C |
25,799,115 | O=C(C[C@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccc(Br)cc21)c1cccnc1 |
118,689,168 | COCc1ccc(C(C)=O)c2sc(C(=O)Nc3ccc4c(CO[P+](=O)O)cccc4n3)c(C)c12 |
157,028,416 | NC(=O)c1ccc(-c2ccccc2)c(CS(=O)(=O)c2ccc(N)cc2)c1 |
163,969,179 | O=C(O)CN1CCN(CC(=O)O)CCN(C(CCC(=O)NCCC(=O)N2Cc3ccccc3C3NN=NC3c3ccccc32)C(=O)O)CCN(CC(=O)O)CC1 |
89,231,322 | Cc1cc(S)cc(COP(Oc2ccccc2-c2ccccc2)Oc2ccccc2-c2ccccc2)c1OP(Oc1ccccc1-c1ccccc1)Oc1ccccc1-c1ccccc1 |
118,209,289 | Cc1cc(S(=O)(=O)Cc2ccc(C(C)CF)cc2)ccc1F |
52,522,115 | COc1ccccc1/C=C/C(=O)N1CCC[C@@H]1c1nnc2ccccn12 |
126,598,297 | CCC[C@H](CCC(N)=O)n1c(Nc2c(F)cc(Cl)cc2Cl)nc2cnc(N[C@@H]3CCC[C@@H](O)C3)nc21 |
22,458,263 | CCN(C(=O)NCc1ccc(F)cc1)C1CCN(CC2CN(C(C(=O)O)C3CCCCC3)CC2c2ccccc2)CC1 |
95,584,085 | Cc1cc(N2CCO[C@@H](c3ccc(Br)cc3)C2)nc(N)n1 |
132,113,607 | Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CN2CCC(CN3CCN(c4ccc(C(=O)NC5C(C)(C)C(Oc6ccc(C#N)c(Cl)c6)C5(C)C)cn4)CC3)CC2)C(C)(C)C)cc1 |
58,437,049 | CCCCCCC[C@@H](C/C=C/CCC(=O)OC)OC |
21,420,952 | O=C(OC/C=C/c1ccccc1)SC(Cn1ccnc1)c1ccc(Cl)cc1Cl |
59,500,859 | c1ccc(N(c2ccc(-c3nc4ccccc4o3)cc2)c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1 |
144,388,925 | Cc1cnccc1-c1cccc(-c2c3ccccc3c(-c3cccc4c(-c5ccccc5)cccc34)c3ccccc23)c1 |
88,166,117 | CCNc1nc(Cl)nc(NC(C)(C)C)n1.CCOC(=O)/C(Cl)=C/c1cc(N2C(=O)C3=C(CCCC3)C2=O)ccc1Cl.CCc1cccc(C)c1N(C(=O)CCl)C(C)COC |
159,944,578 | CCc1ccc2c(n1)oc1c(-c3cc(C(C)C)c(C(C)C)c[n+]3C)c(C)ccc12.CCc1ccc2c(n1)oc1c(-c3cc(C(C)C)c(C(C)C)c[n+]3C)c(C)ccc12.CCc1ccc2c(n1)oc1c(-c3cc(C(C)C)c(CC(C)C)c[n+]3C)c(C)ccc12.Cc1ccc2c(oc3nc(C(C)C)ccc32)c1-c1cc(C(C)C)c(C(C)C)c[n+]1C.Cc1ccc2c(oc3nc(C(C)C)ccc32)c1-c1cc(C(C)C)c(C(C)C)c[n+]1C |
166,911,671 | CC(C)(C)Cc1cn(CCNS(=O)(=O)C2CC2)c2ccc(-c3ccc(F)c(F)c3)cc12 |
59,072,312 | Cc1ccc2c(c1)CC[C@@]1(C)[C@]3(C)CC[C@H](C)[C@@]3(C)CC[C@]21C |
76,962,808 | COCCOCCNC[C@H]1COc2ccccc2O1 |
142,078,520 | CCc1ccc(CC[n+]2ccccc2)cc1 |
156,148,440 | COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCCN5CCC6(CCN(CC(C)(C)O)C6)C5)cn5ncc(C#N)c45)cn2)C3)cn1 |
143,224,322 | CC(C)C.CCc1nc2cc(S(=O)(=O)C(C)C)cnc2n1CCN(C)C |
70,435,565 | CC(C(=O)O)C(=O)c1ccc(N2CCOCC2)c(N)c1 |
97,096,484 | CC[C@H](c1ccncc1)N(C)C(=O)NCc1ncc(C)c(OC)c1C |
1,035,184 | COC(OC)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(CCO)C(=O)[C@@H]12 |
154,149,361 | CCCC1=C(c2ccccc2C)CCC(C(=O)O)C1C |
72,206,602 | CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc(Cl)cc1C(=O)Nc1ccc([N+](=O)[O-])cc1 |
8,223,466 | C[C@@H](OC(=O)c1ccccc1SC[C@]1(C)NC(=O)NC1=O)C(=O)NC1CC1 |
136,430,554 | CCN1CCN(S(=O)(=O)c2cnc(OCCOC)c(-c3nc4c(-c5ccc(OC)nc5)n(C)nc4c(=O)[nH]3)c2)CC1 |
57,393,069 | CCS(=O)(=O)c1ccc2oc(Nc3ccc(N4CCOCC4)nc3)nc2c1 |
139,548,924 | c1ccc(-c2ccc3oc4cccc(-c5nc(-c6ccccc6)nc(-c6ccc(-c7ccc(-c8ccccc8-c8cccc9c8sc8c(-c%10ccccc%10)cccc89)cc7)cc6)n5)c4c3c2)cc1 |
141,329,683 | C#CCc1ccc(/N=N/c2ccccc2)cc1 |
83,478,557 | CN(C)CC(=O)CN |
118,087,308 | Nc1ccc(-c2ccc3ncc4ccc(=O)n(-c5cccc(S(N)(=O)=O)c5)c4c3c2)cn1 |
87,246,006 | CC1=C(CCC2=CC=CC2)C2=CC3SC=CC3=C(C)C2=C1 |
164,905,803 | Cc1ccc(NC(=O)c2nccc(C(F)(F)F)c2F)cc1Nc1ncccc1-c1ncnc2c1ncn2C1CCCCO1 |
90,082,304 | CCCC(Nc1c(F)c(F)c(C(=O)NCC[Si](O)(OC)OC)c(F)c1F)C(CCC)Nc1c(F)c(F)c(C(=O)ON2C(=O)CCC2=O)c(F)c1F |
71,293,778 | N#Cc1ccc([C@H]2C[C@](O)(c3cccc(-c4cccnc4)c3)c3cncn32)c(F)c1 |
139,925,759 | CCC1(C)N(CC(C)OC)C(=O)N(CC(C)OC)C1(C)CC |
139,765,355 | CCCO[Si](CC)(CCCCOCC1CO1)OCCC |
53,618,254 | Nc1cc2c(nn1)CCN(C(=O)c1csc(-c3cccs3)n1)C2 |
69,663,661 | O=S(=O)(c1ccccc1)C1CC1OCCO |
161,297,145 | C/N=N/c1ccccc1.CC.CC.CC.CC.CC.OOOSc1cc2c(c(O)c1/N=N/c1ccc3c(c1O)CCCC3)CCCC2.OOOSc1cc2c(c(O)c1/N=N/c1ccc3c(c1O)CCCC3)CCCC2.[Cu].[Cu] |
154,660,793 | CCC/C=C(/C)c1ccc(-c2noc([C@H]3CC=C(C)CC3)n2)cc1 |
100,533,248 | CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1 |
66,800,854 | Nc1nc2ccc(Cl)cc2cc1-c1ccc2c(c1)OCO2 |
164,140,399 | COCCN1CCC(c2ccc(C(=O)OCc3ccccc3)cc2)CC1=O |
158,936,174 | CC(C(O)CO)N(C)C.CC(C)(O)CO.CC(O)CC(O)N(C)C.CC(O)CCCCCCN(C)O.CC(O)CN(C)CC(C)O.CC(O)CN(C)CCO.CC(O)CN(C)CO.CC(O)CN(CCO)CCO.CC(O)CN(CCO)CCO.CCC(C)(C)C(C)O.CCC(O)CN(O)CC.CCC1(O)C[N+]1(C)CO.CCN(O)C(C)O.CN(C)CC(O)CO.CN(C)CCCCC(O)CCO |
77,082,007 | Cc1noc(C)c1CN1CCC(c2nc3ccccc3n2C)CC1 |
156,820,871 | CN1CCN(CCNc2nc(Nc3cccc(F)c3)nc3ccccc23)CC1 |
126,632,742 | CC1(C)c2ccccc2-c2ccc(-c3ccc4c5ccccc5n(-c5nc(-n6c7cc(-c8ccc9c(c8)c8ccccc8n9-c8ccccc8)ccc7c7ccc(-c8ccc9c(c8)c8ccccc8n9-c8ccccc8)cc76)cc(-n6c7ccccc7c7c8c(ccc76)-c6ccccc6C8(C)C)n5)c4c3)cc21 |
46,928,777 | COC(=O)[C@@H]1C[C@H](C2CCCCC2)CN(c2nc(C)cc(Nc3ccn[nH]3)n2)C1 |
88,148,970 | CCCC(C)CC(=O)NCCC(C)CCC(N)=O |
169,245,370 | C=C1C=C(C)C(F)=CN1/C=C(\CC)CC(=O)OCC |
66,711,068 | COc1ccccc1-c1cc(Br)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nn12 |
153,311,409 | CO[C@]1(C)C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@](C)(O)C[C@@H](C)CN(C)C(=O)CC(C(C)C)NC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O |
40,643,480 | COc1cccc(CN(C(=O)c2oc3ccccc3c2C)[C@@H]2CCS(=O)(=O)C2)c1 |
158,368,851 | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)CC(=O)CNC(=O)CC[C@@H](C(=O)N(C)CC(=O)C[C@H](C(=O)NCC(N)=O)C2CCCCC2)CC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)CC1=O |
88,212,346 | CC1=CC=CC(C)([N+](=O)[O-])C1C(=O)O |
124,713,435 | O=C(O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)NCCCCc1ccccc1 |
92,709,462 | COc1ccc(N2CCN(C(=O)C[C@H](c3cccc(F)c3)n3cccc3)CC2)cc1 |
66,972,096 | Nc1ccc(ON2P(Oc3ccc(N)cc3)N=P(Oc3ccc(N)cc3)(Oc3ccc(F)cc3)N(Oc3ccc(N)cc3)P2Oc2ccc(N)cc2)cc1 |
161,659,561 | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(OCC)nc3c(C)c(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)O.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(OCC)nc3c(C)c(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)OC.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@H](OS(=O)(=O)c2ccc(Br)cc2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(... |
57,185,751 | CCCCCC1(CCC(CC2=CCCCC2)c2ccc(CC)c(F)c2)CCCCC1 |
66,651,028 | C[C@H]1CNc2cc(O)ccc2-n2c(-c3cccc(O)c3)nnc21 |
66,924,783 | Fc1cc(F)c(Cl)c(OC(c2ccccc2)[C@H]2CCNC2)c1 |
149,207,972 | C[C@H]1[C@H](OCc2ccccc2)C(COCc2ccccc2)=CC(=O)[C@@H]1OCc1ccccc1 |
126,223,152 | COc1cc(/C=N\NC(=O)CSc2ccc(Cl)cc2)cc(Cl)c1OCc1ccccc1C#N |
97,821,845 | CNC(=O)NC(=O)[C@H](C)N[C@H]1CCC[C@H]1CCC(C)C |
165,079,564 | CC(C)(C)c1ccc(C(C)(C)C)cc1.CC(C)(C)c1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1cc(C(C)(C)C)ccc1-2.CC(C)(C)c1ccc2c3ccc(C(C)(C)C)cc3n(-c3ccccc3)c2c1.CC(C)(C)c1ccc2oc3ccc(C(C)(C)C)cc3c2c1.CC(C)(C)c1cccc(-c2cccc(C(C)(C)C)c2)c1.CC(C)(C)c1ccccc1C(C)(C)C |
142,842,379 | CCc1ccccc1.O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N1CCOC1=O |
168,392,209 | CC(F)C(=O)N1CCC(C(C)(C)C)CC1 |
2,381,789 | COc1ccc(NC(=S)NC[C@@H](c2ccccc2)N(C)C)cc1 |
9,007,490 | COc1ccccc1N1C(=O)c2ccccc2N[C@@H]1c1ccc(C)o1 |
89,570,039 | c1ccc(-n2c3ccc4oc5ccccc5c4c3c3c4ccccc4c4ccccc4c32)cc1 |
129,203,907 | COC(C)N(CCCNC(=O)OC(C)(C)C)c1ccc(CN2CCN(Cc3ccccc3Cl)CC2)cc1 |
40,442,033 | Cn1ncc(Br)c1[C@H]1N[C@@H](C(=O)O)CS1 |
137,429,005 | COC(OCC1(C)COC(C(C)(C)CO)OC1)C(C)C |
89,776,533 | Cc1cc(F)cc(NC(=O)Nc2ccc(-c3c(C(=O)NC4CC4)cn4ncnc(N)c34)cc2)c1 |
22,971,257 | c1ccc(CSc2cnc(Nc3ccccn3)s2)nc1 |
161,665,353 | c1ccc(-n2c3ccccc3c3cc(-c4cncc5[se]c6nnnc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)c6c45)ccc32)cc1.c1ccc(-n2c3ccccc3c3cc(-c4cncc5c4-c4c(nnnc4-c4ccc6c(c4)c4ccccc4n6-c4ccccc4)C5)ccc32)cc1.c1ccc(-n2c3ccccc3c3cc(-c4cncc5sc6nnnc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)c6c45)ccc32)cc1 |
142,144,169 | CCOC(=O)CCn1c(N)nc2ccc(Oc3ccc(NC)cc3)nc21 |
11,601,914 | O=C1c2ccccc2-c2ccc(N3CCN4CCC3CC4)cc21 |
170,333,292 | O=C(c1nnc(-c2ccn(C(F)(F)F)n2)o1)N1CCc2[nH]cnc2C1c1cc2cccc(C(F)(F)F)n2n1 |
161,288,517 | Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cc1ccc(C(=O)Cc2ccc(CN3CCNCC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12 |
25,713,623 | C[C@@H](OC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)C(=O)c1ccc(C(C)(C)C)cc1 |
136,400,108 | CN1CCN(C(=O)NCc2ccc(-c3cc(N(C)c4ccc(F)cc4F)ccc3O)nc2N)CC1 |
98,800,473 | Cc1ccn(-c2ccc(N[C@@H]3C[C@H]4CC[C@H]3O4)nn2)n1 |
1,415,088 | COC(=O)Cn1c(O)c(/N=N/C(=O)COc2ccccc2C)c2ccccc21 |
135,290,360 | O=C(O)C1CCNN2CCCCN2C1 |
160,318,818 | COC(=O)C(Cc1ccc(-n2c(=O)c3ccccc3n(C)c2=O)cc1)NC(=O)c1c(Cl)cccc1Cl.Cn1c(=O)n(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c(=O)c2ccccc21 |
71,295,338 | Cc1nc2c(-c3ccccc3Cl)ccnc2n2cnnc12 |
163,971,446 | CN(C)C(N)=N/C(N)=N/CCc1c[nH]c2cc(F)ccc12 |
139,775,431 | C/C(=C\C(=O)OCC(F)(F)C(F)F)C(=O)OCC(F)(F)C(F)F |
88,184,280 | C=CC(=O)OC(C)(C)C.CC(C)COCCOc1ccc(C=CC=Cc2ccc(O)cc2)cc1 |
86,144,617 | c1ccc(COCCOc2ccccc2OCCOCc2ccccc2)cc1 |
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