CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
117,957,563 | C=c1[nH]c(=S)n(C)/c1=C/C=C\N |
54,411,689 | CN(C[C@@H](CCN1CCN(c2ccccc2Cc2nn[nH]n2)CC1)c1ccc(Cl)cc1)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 |
158,746,347 | Nc1ccccc1.O=[N+]([O-])c1ccccc1Cl |
160,513,919 | CC(=O)CN1CCN(CC(C)=O)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)NCC(=O)C[C@@H](Cc2ccc(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(C)(C)C)cc2)C(=O)OC(C)(C)C)CC1.O=C=O |
126,667,099 | C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4cccnc34)n2)c(OC)cc1N1CCC[C@H]1CN(C)C |
121,323,783 | CCCCCC1CCC(C(F)(F)Oc2cc(F)c(C(F)(F)Oc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c(F)c2)CC1 |
97,270,174 | Cc1ccc([C@@H](C)Nc2nc3c(s2)c(C)nn3C)cn1 |
51,096,064 | O=C(Cn1ccc(=O)c2ccccc21)NCCc1ccc(O)cc1 |
136,960,994 | CN(C)c1cccc(C(=O)NC2(C(F)(F)F)C(=O)Nc3nc4cc(Cl)c(Cl)cc4n32)n1 |
93,367,426 | CN(Cc1ccc(Br)cc1)C(=O)[C@@H]1C[C@H](O)CN1 |
87,307,382 | CC(CCN)Oc1cc(N2CCOCC2)c2cccc3c2c1C(=O)NC3=O |
45,981,348 | CC(=O)N(Cc1c(-c2ccccc2)nn(C)c1N(C)C)CC1CC1 |
97,475,042 | CCOc1cccc(C(=O)N2CC[C@@]3(C[C@@H](N4CCCC4)CCO3)C2)c1 |
56,782,089 | NC(=O)CC1CCN(C(=O)NCCOc2ccc(F)c(F)c2)CC1 |
138,319,450 | C[N+](C)(C)CCOC(=O)CCc1ccncn1 |
88,537,469 | CNC.Cc1c(C)c(C)c(C)c(C)c1C |
139,313,302 | CCc1cc(CCCN(C)C)c(N)cc1Nc1nccc(-c2c3n(c4ccccc24)CCC3)n1 |
143,838,380 | CC.CC.CC.CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)OC)n1Cc1ccc(C)cc1.OCO |
89,689,577 | CCOC(=O)C(=O)C(C)(CC1CC1)C(=O)OCC |
69,661,690 | COc1ccccc1CCNC(=O)c1nc(N2CCCCS2(=O)=O)n(C)c(=O)c1O |
163,612,641 | C=C(C)C(=O)OCCCc1cc(-c2ccc(-c3ccc(C4CCC5(CC4)CC5CCCC)cc3)cc2F)cc(CCCOC(=O)C(=C)C)c1OCCC(CO)CO |
156,988,532 | CCCCCCCCCCCCCC/C=C/OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CC[C@H](O)CC |
146,309,608 | CCCC(C)(CCC)C(C)C(=O)O |
122,434,314 | Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)CN(C)S2 |
163,613,822 | CC1CC[C@@]2(C)CC(=O)CCC2(C)C1C |
168,884,461 | C=CCOC(=O)NS(=O)(=O)N(CC(=O)OC(C)(C)C)c1c(OCc2ccccc2)cc2c(c1F)C[C@H](CN(CCC1COC1)C(=O)OC(C)(C)C)N2C(=O)OC(C)(C)C |
69,542,380 | CC#CCN1c2c(n(-c3ccccc3C)c(=O)n(C)c2=O)N(OC(=O)C(F)(F)F)C1N1CCNCC1 |
99,987,679 | NCC(=O)N1C[C@H]2C[C@@H]1CO2 |
141,821,014 | CC.CC.CC.COC(=O)CCCCC1CCCC2(CO2)C1(C)C |
126,400,574 | COc1ccc2[nH]c(C(=O)NN=Cc3cc(Br)ccc3OC(=O)c3cccc(C)c3)c(-c3ccccc3)c2c1 |
143,729,680 | C=C(/C=C\N=C\C)CCOC(C)=O |
95,549,077 | Cc1cccnc1C[C@@H](C)NC(=O)c1cc(C(C)C)n2ncnc2n1 |
170,296,291 | CC(C)COc1cc2c(=O)c3c4ccc(C#N)cc4[nH]c3n(C3CCCC3)c2cc1-c1cccc(S(=O)(=O)F)c1 |
145,106,354 | CCCCN(CC)CCc1cccc(Br)n1 |
71,139,977 | CCS(=O)(=O)Nc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1cccc(-c2cnc(-c3ccccc3)s2)c1 |
22,826,633 | O=C(NCCCCC(CP(=O)(O)CCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O)OCc1ccccc1 |
158,915,391 | C=CC(=O)C[S+](c1ccccc1)c1ccccc1.CC(=O)C[S+](c1ccccc1)c1ccccc1.O=C(C[S+](c1ccccc1)c1ccccc1)C12CC3CC(CC(C3)C1)C2.O=C(C[S+](c1ccccc1)c1ccccc1)C1CCCCC1.O=C(C[S+](c1ccccc1)c1ccccc1)c1ccc2ccccc2c1.O=C(C[S+](c1ccccc1)c1ccccc1)c1ccccc1.O=C1CCCCC1[S+](c1ccccc1)C1CCCCC1=O.O=C1CCCCC1[S+](c1ccccc1)c1ccccc1 |
17,683,336 | Cc1c(Cl)cccc1NC(=O)c1cc(F)ccc1F |
117,896,379 | CC(C)(C)CC(C)(C)C(C)(C)C.O=C(O)N1CC(I)C1 |
168,425,950 | N#Cc1ccc2c(c1)c1ccccc1n2-c1ccc2oc3ccc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)cc3c2c1.N#Cc1ccc2c(c1)c1ccccc1n2-c1ccc2oc3ccc(S4(c5ccccc5)c5ccccc5Oc5ccccc54)cc3c2c1.c1cc(-c2ccc3oc4ccc(-c5cccc(-c6ccc7oc8cccnc8c7c6)c5)cc4c3c2)cc(-c2ccc3oc4cccnc4c3c2)c1.c1ccc(-n2c3ccccc3c3c2ccc2c4ccccc4n(-c4ccc5oc6c(-c7cccc8c7oc7ccccc78)cccc6c5c4)c... |
117,775,187 | COC(=O)c1nc(-c2ccsc2)n2c1CCc1cc(O)c(CC(C)C)cc1-2 |
167,423,240 | C[n+]1c(Sc2n[nH]nc2C(=O)O)n[nH]c1-c1ccc(Cl)c(Cl)c1 |
140,294,026 | CN(C)C(=O)C1CN(C)C(=O)N1C |
168,298,844 | O=C(CCS(=O)(=O)O)Nc1nc2ccccc2s1 |
125,010,636 | Cc1ccc(OCC(=O)N2CCC[C@@H](c3ncc(Cc4ccc(Cl)cc4)o3)C2)cc1 |
141,898,766 | CC.Cc1ccc(C)cc1.Cc1ccccc1 |
163,626,012 | CC1(C)c2ccccc2-c2cc(-c3c4ccccc4c(-c4ccc5ccc(-c6cccc7ccccc67)cc5c4)c4ccccc34)ccc21.CC1(C)c2ccccc2-c2ccc(-c3c4ccccc4c(-c4ccc5cc(-c6ccc7ccccc7c6)ccc5c4)c4ccccc34)cc21.c1ccc(-c2cccc3cc(-c4c5ccccc5c(-c5cc6ccccc6c6ccccc56)c5ccccc45)ccc23)cc1.c1ccc2c(-c3ccc4ccc(-c5c6ccccc6c(-c6ccc7sc8ccccc8c7c6)c6ccccc56)cc4c3)cccc2c1.c1ccc2c... |
100,831,377 | NC(=S)N1NC2C3CCCCC3C3CCCC(C1=O)C32 |
70,474,840 | NCC(O)COc1cc(OCc2ccccc2)cc(OCc2ccccc2)c1 |
122,554,815 | N#C[C@@H]1CC(O)C[C@@H]1n1nc(N)c2c(OCc3ccccc3)nccc21 |
158,040,138 | C.C=C(C)C(=O)CCCNC(=O)CC#N.COC(=O)CC#N.N#CCC(=O)NCCN |
42,580,655 | CN1C(=O)CC[C@@H](C(=O)Nc2nccs2)[C@@H]1c1ccccc1 |
124,099,747 | COCCn1cncc1CNC(=O)O |
130,220,655 | CC(=O)N1CCc2cc(C(=O)N[C@@H]3CCCN(C(=O)Nc4cc5c(=O)n(CC6CC6)c(=O)n(C(C)C)c5cc4F)C3)ccc2C1 |
193,328 | CC(=O)OCCC(C)(C)C |
88,956,531 | CCCC(CC/C=C/CCCCCCCc1cccc(OCC2CO2)c1)[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C(CCC)CC/C=C/CCCCCCCc1cccc(OCC2CO2)c1 |
87,283,334 | C=CCOC(=O)Nc1cccc(C(=O)ON(C(=O)OCC)c2cccc(C(=O)Cc3ccnc(Cl)n3)c2)c1 |
87,062,739 | CCCCCCCCCCC/C=C\CCCCCCCCCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC |
71,134,244 | Cc1nc(-c2cccc(F)c2)ncc1OC(=O)Nn1c(C)cc2cc(Cl)ccc21 |
69,833,634 | COc1ccccc1Nc1nc2ccc(CC(=O)CNc3ccc(C4CN(C(C)=O)CC4C(=O)O)cc3)cc2o1 |
142,330,282 | CNC.Fc1cc(NC2CCCCCC2)c(Cl)cc1SNc1nccs1 |
1,484,108 | COC(=O)[C@H](CC(=O)c1cccc(C)c1)c1ccc(Br)cc1 |
98,185,493 | O=C1[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1c1ccc(Br)cc1 |
146,270,955 | CC1c2c(c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc3n2-c2nc(-c3ccccc3)c3ccccc3n2)C=C2c3c(ccc4ccccc34)C(C)(C)C21 |
134,489,247 | Cc1ccc(S(=O)(=O)OCCOCCOCCOC2CCC2)cc1 |
70,000,719 | CCCC(CCNC(N)=O)N1CCC(CN)CC1 |
6,554,689 | COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1ccc(C)c([N+](=O)[O-])c1 |
69,438,189 | NOc1ccc(/C=N/c2ccc(/N=C/c3ccc(ON)cc3)cc2)cc1 |
98,846,953 | C[C@H](NC(=O)CN1CCCN(C(N)=O)CC1)[C@H]1C[C@H]2CC[C@H]1C2 |
168,854,570 | CC(CCc1ccc(O)cc1)(c1ccc(O)c(C2CCCCC2)c1)c1ccc(O)c(C2CCCCC2)c1 |
69,311,780 | CC1(C)CC(N(C(N)=O)c2nnc(Br)s2)CCO1 |
7,124,693 | C[C@@H]1CC[C@H]2C(=O)N(c3ccc(OC(=O)c4ccccc4)cc3)C(=O)[C@@H]2C1 |
3,971,854 | COc1cc(Br)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c1O |
167,367,843 | C=CC1CC(=O)CC(C=C)N1B(C)O |
123,603,869 | COCc1[nH]nc2cc(OCCCC[C@H](O)c3cccc(NS(C)(=O)=O)c3)ccc12 |
60,356,633 | O=[N+]([O-])c1ccc(OCc2ccc(F)cc2Cl)cc1 |
117,906,147 | CC(C)(C)Cn1c(=O)[nH]c2nc(-c3cccc(N4CCN(C(=O)c5cnco5)CC4)c3)ccc21 |
82,084,039 | Cc1nc2scc(CC(=O)O)n2c(=O)c1C |
2,386,186 | CC(=O)c1ccc(O)c(CSc2nnc(-c3ccc(Br)cc3)o2)c1 |
166,454,545 | CN1CCN(Cc2cc(C(=O)O)c3c(c2)nc(N)n3CCCCCNC(=O)OC(C)(C)C)CC1 |
59,623,416 | C=CC(=O)OCC(=O)OC1C2CC3OS(=O)(=O)C1C3(C)O2 |
143,835,295 | CCOc1nc(Nc2cccc(C(F)(F)F)c2)nc(C2CCCCCCCCC2)n1 |
139,557,966 | O=C(O)CCCSc1nnc(-c2ccc(Cl)cc2O)o1 |
137,054,559 | CCCCN(CCCC)N=Cc1c2c(O)c3c(O)c(C)c4c(c3c1O)C(=O)[C@@](C)(OC=C[C@H](OC)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)C=CC=C(C)C(=O)N2)O4 |
169,991,352 | COC(C)(C)[C@@H]1Cc2c(cccc2[C@H](C(=O)O)N2CCC(C(F)(F)CCCCc3ccc4c(n3)NCCC4)C2)CO1 |
57,458,823 | O=C(O)NC(Cc1ccccc1)C(=O)NCCNc1nsc2ccccc12 |
22,049,115 | CC(C)C(=O)Nc1cccc(C2CCN(CCCCCCC(=O)c3ccccc3F)CC2)c1 |
157,380,685 | Cc1ccc2c(c1)c1cc(C)ccc1n2-c1ccccc1.Cc1ccc2c(c1)oc1cc(C)ccc12.Cc1ccc2c3ccc(C)cc3n(-c3ccccc3)c2c1.Cc1ccc2oc3ccc(C)cc3c2c1 |
170,959,447 | Cc1nc(-c2ccc3ccnc(NCCN4Cc5c(cc(C(=O)OC(C)C)n5C)C4=O)c3c2)no1 |
122,501,787 | C=C(C)C(=O)OCC(F)(F)C(F)(F)COC(=O)C12CC3CC(C1)C1(OCCCO1)C(C3)C2 |
164,629,299 | Cc1cnc(C)c(N2CC[C@H]3[C@H](CCC(=O)N3CCCCO)C2)n1 |
51,043,493 | COc1ccc(-c2ccc(=O)n(CC(=O)NCc3ccccn3)n2)c(F)c1 |
118,773,333 | O=C(CCn1cc(Cl)cn1)NCCN1CCCOC1=O |
126,202,141 | Cc1cc(/C=N\NC(=O)[C@H](C#N)c2ccccc2)c(C)n1-c1ccc(C(=O)O)cc1 |
90,332,493 | CN(Cc1ccccn1)C1(C)CN(Cc2ccccn2)CCN(Cc2ccccn2)C1 |
161,295,282 | CC(=O)c1ccc(CNC(=O)c2cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)nc3ccnn23)cc1.CC(=O)c1ccccc1CNC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2ccnn12.CC(F)(F)Oc1ccc(CNC(=O)c2cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)nc3ccnn23)cc1.CC12C3C4C1C1C2C3C41CNC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2ccnn12.Cc1cc(CNC(=O)c2cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)nc3ccn... |
151,674,623 | COc1ccc(C(C)=Cc2ccc3nccc(C(=O)NCC(=O)N4CC(F)(F)CC4C#N)c3c2)cc1 |
66,996,758 | CC(C)(C)C(NC(=O)n1nc(-c2ccc(F)c(F)c2)c2c1COCC2)C(=O)NCCO |
126,561,002 | CC1(C)CCC(N)(C(=O)N[C@H](c2ncc(-c3ccc(-c4ccc(-c5cnc([C@@H](NC(=O)C6(N)CCC(C)(C)CC6)C(C)(C)C)[nH]5)cc4)cc3)[nH]2)C(C)(C)C)CC1 |
147,247,553 | CC1CCC1CC(F)(F)F |
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