CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
21,953,618 | OCCCCCCCCCCCCCCCCCCCCS |
158,493,269 | Cc1cc(-n2cccn2)ccc1-n1ccc(=O)c(/C(C=CN)=N/c2cccc(Cl)c2)n1 |
56,684,767 | Cc1ccc(C(=O)NCC(F)(F)F)cc1NC(=O)c1cnn(-c2ccc(F)cc2)c1-n1cccc1 |
143,706,430 | N#Cc1ccc(NC(=O)C(C#Cc2ccccc2)Cc2ccccc2)cc1Cl |
153,410,279 | NC(=O)c1ccc(-n2ccc(OCCC3(C(F)(F)F)CC3)n2)nc1S(=O)(=O)c1cccc(O)c1 |
132,000,273 | CC#CC[C@@H](C)[C@H](O)/C=C/[C@@H]1[C@H]2c3cccc(CCCC(=O)OC)c3O[C@H]2C[C@H]1O |
75,503,207 | O=C(NCCCc1nc(-c2ccc(F)cc2)no1)c1ccoc1 |
154,312,656 | O=C=Nc1cc(OCCCCBr)c(Cl)cc1Cl |
125,870,995 | COc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@H]3CCCC[C@@H]3C)C2=O)ccc1OCC#N |
67,819,411 | CCC[C@H](OC(=O)C(NC(=O)OC(C)(C)C)c1ccccc1)C1CCCCC1 |
15,056,347 | O=C1CCc2cc(C(=O)CCl)c(Cl)cc2N1 |
67,342,691 | O=C(Nc1cc(CCc2ccccc2)ccc1C(=O)O)c1ccc2sccc2c1 |
92,458,077 | CC[C@H](C(=O)Nc1ccccc1C(=O)N1CCCC1)N(c1cccc(Cl)c1)S(C)(=O)=O |
141,980,723 | C=C/C=C(/C(=O)NCCN)c1cc(O)ccc1C.CC |
17,637,158 | CSc1ccc(S(=O)(=O)Nc2cc(C)ccc2C)cc1C(=O)N1CCCCC1 |
87,055,744 | Cc1cnc(NC(=O)CCC2C/C(=N\OCC(=O)O)[C@@]3(C)CCC4c5cc(C(C)(C)C)c(O)cc5CCC4C23)s1 |
117,803,759 | CC(C)C(CCCCCCCCC(=O)OC1CCC2CCCCC2C1)CCCCCCCCC(=O)OC1CCC2CCCCC2C1 |
137,448,380 | CC1COCCC12CC=CCN2C |
45,921,552 | Cc1nc2cc3c(cc2n1CCOc1ccccc1)OCCCO3 |
10,050,724 | O=C(O)/C=C/c1nc(CSCc2cccc(C(=O)O)c2)ccc1OCCCCc1ccccc1 |
67,971,721 | CC(=O)N1CCC(N(C)c2cc(-c3nc4ccccc4n3C)c(Cl)cn2)CC1 |
117,973,620 | Brc1ccc2c3cc(-c4ccccc4)ccc3n(-c3ccccc3)c2c1 |
20,786,918 | Cc1cc(N/C=C\C(=O)c2cccs2)on1 |
70,872,873 | Cc1cc(C(=O)N2CCC3(CC2)CN(Cc2ccccc2)CC(c2ccc(Cl)cc2)O3)ccc1OC(C)C |
2,764,744 | FC(F)(F)c1cc(C(F)(F)F)c2ccc(Sc3ccccc3)nc2n1 |
95,300,591 | CN1CCO[C@@H](CNCC(=O)N(C2=CCCCC2)C2CC2)C1 |
169,582,481 | C[C@H]1Cn2c(nnc2C(F)(F)F)-c2cnc(C(C)(O)C(F)(F)F)n21 |
169,001,054 | CC12OC34CCCCC3(C)[C@](C)(C[C@@H]1c1ccccc1)C2C(=O)C4 |
167,098,976 | CC1CCC=C(C2CCCC3=C2OC2C(C4=CCCC(C(F)(F)F)C4)CCCC32)C1 |
95,815,226 | Cc1cc2ncc(CN(C)C)c(C3CCN(C)CC3)n2n1 |
157,301,415 | CCC(CC)(c1ccc(CCC(O)C(C)(C)C)c(C)c1)c1ccc(OC[C@@H](CCO)NC(=O)OC(C)(C)C)c(C)c1.CCC(CC)(c1ccc(CCC(O)C(C)(C)C)c(C)c1)c1ccc(OC[C@H](N)CCO)c(C)c1 |
170,754,950 | C=O.CCCCCCC=O.CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCC)CCCN/C(=N\C)C(=O)C(C)=O |
67,542,143 | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](NS(=O)(=O)c2ccccc2[N+](=O)[O-])CN1)C(=O)NS(=O)(=O)c1ccccc1NCCCCCCC[C@H](NC(=O)OC1CCCC1)C(=O)O |
117,588,447 | CCOC(=O)c1ccc(NC(=O)COc2cccc(/C=c3\sc4ncnn4c3=O)c2)cc1 |
160,846,615 | CC(C)(C)c1cc(N2c3cc(-c4ccc(-c5ccc(-c6ccccc6)cc5)cc4)ccc3B3c4ccc(-c5ccc(-c6ccc(-c7ccccc7)cc6)cc5)cc4N(c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc(-n5c6cc(-c7ccccc7)ccc6c6ccc(-c7ccccc7)cc65)cc2c43)cc(C(C)(C)C)c1.CC(C)(C)c1ccc2c3ccc(C(C)(C)C)cc3n(-c3cc4c5c(c3)N(c3cc(-c6ccccc6)cc(-c6ccccc6)c3)c3cc(-c6ccc(-c7ccc(-c8ccccc8)cc7)cc6)ccc... |
41,698,268 | CC(C)[C@H](NC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)c1ccccc1 |
169,924,019 | C1=CC(c2ccc(-c3ccccc3)cc2)Cc2oc3c(c(-c4nc(-c5ccccc5)nc(-c5ccc6c(c5)oc5ccccc56)n4)cc4ccccc43)c21 |
51,531,034 | CCn1c(SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)CC)C3)nnc1-c1ccncc1 |
45,949,682 | Cc1ccccc1Cn1cccc1CN(CCC(C)C)Cc1ccccc1 |
157,421,064 | CCOc1cc(-c2nc(N=S(C)(C)=O)cc(N3CCOC[C@H]3C)n2)cc(C)n1.COc1cc(-c2nc(N=S(C)(=O)C3COC3)cc(N3CCOC[C@H]3C)n2)cc(C)n1.COc1cc(-c2nc(N=[S@@](C)(=O)C3COC3)cc(N3CCOC[C@H]3C)n2)cc(C)n1.COc1cc(-c2nc(N=[S@](C)(=O)C3COC3)cc(N3CCOC[C@H]3C)n2)cc(C)n1.C[C@@H]1COCCN1c1cc(N=S(C)(=O)c2cccnc2)nc(-c2ccnc3c2C=CC3)n1 |
59,027,953 | O=C(N1CCc2ccc(CCl)cc2CC1)C(F)(F)F |
122,439,847 | COc1cc(-c2nncn2C)ccc1-c1nc(N)nc2c(NCC3(C)CCOC3)ncc(C)c12 |
3,919,156 | COc1ccc(-c2nnc(SCC(=O)c3cc(C)ccc3C)o2)cc1OC |
1,110,451 | COc1ccc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 |
58,696,262 | CN[C@](CCN1CCC2(CC1)NC(=O)Cc1ccccc12)(CN(C)C(=O)C(F)(F)F)c1ccc(Cl)c(Cl)c1 |
155,612,683 | CC(C)(C)Cc1cc(-c2ccccc2)ncc1[Si](C)(C)C.[Ir].c1ccc(-c2ccc3c(n2)oc2c(-c4cc(CC5CCCC5)ccn4)cccc23)cc1 |
140,182,307 | CC1(C)CN([C@@H](CCc2cccc(C#N)c2)C(F)(F)F)NC1=O |
137,550,141 | CCN(CC)c1ccc(-c2nc3ccc(C)cc3n2Cc2ccn(CC)n2)cn1 |
20,712,289 | CC(C)N1CCC(N(C)C(C)C)CC1 |
157,103,682 | COC(=O)c1nc([C@@H]2CCCN2C(=O)OC(C)(C)C)n(C)c(=O)c1OC.COC(=O)c1nc([C@@H]2CCCN2C(=O)OC(C)(C)C)n(C)c(=O)c1OC(=O)c1ccccc1.COc1c(-c2nnc(Cc3ccc(F)cc3)o2)nc([C@@H]2CCCN2C(=O)OC(C)(C)C)n(C)c1=O.COc1c(-c2nnc(Cc3ccc(F)cc3)o2)nc([C@@H]2CCCN2C(C)=O)n(C)c1=O.COc1c(C(=O)NNC(=O)Cc2ccc(F)cc2)nc([C@@H]2CCCN2C(=O)OC(C)(C)C)n(C)c1=O |
167,269,336 | CC(C)CCNC(=O)n1cnc(-c2ccc(C#N)nn2)c1 |
102,537,371 | O=[N+]([O-])c1cc(Br)ccc1-c1ccc(Cl)cc1 |
140,769,825 | O=C(OC1CCC2(CC1)CNN2)C1CCC2(CC1)CNN2 |
57,259,496 | CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)ONN |
87,068,434 | COC1(O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1O |
153,544,498 | CCOCCCCOC1CC2(C1)CN(CC1CC(OC(C)C)C1)C2 |
19,045,921 | CC1=CNCN=C1 |
67,148,340 | C[C@@H](n1nccc1-c1ccc(F)cc1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F |
96,010,769 | CC1=NC2=C(O)C=CC(=O)[C@H]2N1C |
72,896,678 | CN1CC2(CCN(C(=O)C3CCN(Cc4ccco4)CC3)CC2)OC1=O |
136,651,050 | Nc1cccc2c1CO/C(=N\C1CCc3ccccc31)N2 |
170,761,129 | CONc1ccc(S/C(=N/CCN2CC(C)OC2=O)NN)c(C(=O)/N=C/C(=C\C(F)=C\N)C(F)(F)C(F)(F)C(F)(F)F)c1 |
126,077,442 | O=C1N/C(=C/c2ccc(Sc3ccc(Cl)cc3)s2)C(=O)N1c1cccc(Cl)c1 |
135,178,635 | COc1ccc(-c2ccc(NC(=O)C3(c4cccc(F)c4C)CC3)cc2-c2nn[nH]n2)cc1OC |
53,478,044 | CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC |
158,823,603 | CC(=O)[O-].CC(=O)[O-].Cc1cc(C(F)(F)F)cc(/C=N/C2CCCC2/N=C/c2cc(C(F)(F)F)cc(C)c2O)c1O.[Co+2] |
134,359,716 | Cc1cccc(NC(=O)NCCNc2c(C)cncc2C)c1 |
98,678,395 | C[C@H](OC(=O)[C@H]1C[C@H]2CC[C@H]1C2)C(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1 |
166,043,883 | CC(C)(C)Cc1ccc(-c2ccnc(-c3cccc4c3oc3c5ccccc5ccc43)c2)cc1.Cc1ccc(-c2ccc(CC(C)(C)C)cn2)cc1-c1ccccc1.[Ir] |
70,503,044 | C[C@H]1C[C@@H]2C(=CC[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)CO)[C@@]2(C)CCC(=O)C[C@H]12 |
125,681,185 | CC(C)(C)c1ccc(Oc2ccc(NC(=O)CN3C(=O)[C@@H]4[C@H](C3=O)C3(Cl)c5ccccc5C4(Cl)c4ccccc43)cc2)cc1 |
139,549,771 | CC(C)(C)C1=Cc2c(n(-c3cc(-n4c5c(c6ccccc64)CCC4=C5N(C5=CCCCC5)C5C=CC=CC45)c(C#N)cc3C3=NC(C4=CCCC=C4)=NC(c4ccc(C5=CC=CCC5)cc4)N3)c3ccc(C(C)(C)C)cc23)CC1 |
130,390,913 | CC1(C)c2[nH]nc(NC(=O)C3(S(C)(C)C)CC3)c2CN1C(=O)NC(CO)c1ccccc1 |
163,886,236 | Cc1cccc2c1C(C)(C)C(C)(C)c1cc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccccc4)cc3)ccc1-2 |
68,658,148 | Cn1c2c(c3ccc(-n4ccc(OCc5ccc(C(F)(F)F)nc5)cc4=O)cc31)CCN(C(=O)O)C2 |
88,976 | CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 |
135,203,995 | CNC(=O)Nc1ccc2c(c1Br)C(=O)CCC21CN(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C2CC2)C(F)(F)F)C(=O)O1 |
6,887,628 | COc1cc(/C=N/NC(=O)c2ccccn2)cc(OC)c1OC(C)=O |
70,891,711 | CC1=C(CSC2=CC=C(O)CC2)c2c(C)c(CCO)c(C)c(O)c2C1Sc1ccc(O)cc1 |
167,644,811 | Cc1cc(C)c(Oc2nc(-c3ccccc3C(C)(C)C)ccc2C(=O)NS(=O)(=O)c2cccc(C)n2)c(C)c1.[H][H].[H][H] |
153,325,246 | OCCSCC(CO)SC(CCl)CSCCO |
125,848,172 | CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(I)c(OCc2cccc(C)c2)c(I)c1 |
157,911,232 | CN(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc(-c2ccco2)cn1.CN(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ncc(-c2ccco2)s1.CN(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ncc(-c2ccco2)s1.CN(Cc1ccccc1OCCCCc1nn[nH]n1)C(=O)c1ccc(-c2ccco2)cc1.CN(Cc1ccccc1OCCCCc1nn[nH]n1)C(=O)c1ccc(-c2ccco2)cc1.CN(Cc1ccccc1OCCOCCC(=O)O)C(=O)c1ccc(-c2ccco2)cc1.CN(Cc1ccccc1OCCOCCC(=O... |
145,445,498 | C=CC1(CO)CN(c2nc(Nc3ccnc(C(F)(F)F)c3)nc(-c3cccc(C(F)(F)F)n3)n2)CC1C#N |
161,952,928 | CCC(C)C(=O)NN.CCC(C)C(N)=O.CCC(C)C(N)=O.NN.[CH].[W] |
59,487,842 | CC(=O)N[C@@H](CSC(=O)Cc1c(-c2ccc(Cl)cc2)c(-c2ccccc2)c2n1CC(C)(C)C2)C(=O)O |
155,039,804 | C[C@@H](c1cccc(-c2ncc(OCC3CCNCC3)cn2)c1)N(C)c1sc2ccc(C#N)cc2c1/C=C\C=O |
8,594,283 | COc1ccc(CCn2c(C)cc(C(=O)Cn3cnc4sccc4c3=O)c2C)cc1 |
139,856,049 | C=CC1CCC(c2ccc3c(F)c(C=C(F)F)c(F)cc3c2)CC1 |
117,837,032 | O=C1Nc2cccc(C3(O)CCC3)c2C1(F)F |
29,251,619 | Cc1cc(C)n(CCC(=O)NCc2ccc3c(c2)OCO3)n1 |
141,327,674 | Fc1ccc(/C(=C/c2ccc3[nH]ncc3c2)C2CCC2)c(Cl)c1 |
8,106,606 | CCOc1ccc(C(C)=O)cc1CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 |
154,216,986 | CCCC(C)(C)CCCCC(=O)CC(O)CCC(C)(C)CCC(=O)O |
68,515,197 | CN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccc(Cl)cc4Br)oc23)C1CO |
139,297,413 | CCCCN1CCC(C)CC1NC1CCOCC1 |
71,027,528 | Cc1ccc2nc(C3=CCCO3)cc(C(=O)N3CCOCC3)c2c1 |
146,640,977 | NC(=O)c1ccc(C2CCC3(CC2)OCCO3)cc1N |
6,309,999 | O=C(/C=C/c1ccccc1F)N1CCN(C(=O)c2sc3cc(Cl)ccc3c2Cl)CC1 |
125,731,427 | COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N\NC(=O)c2ccccn2)o1 |
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