CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
87,982,971 | CN(C)C(=O)N([C@@H](CCN1CCC2(CC1)NC(=O)N(Cc1ccc(S(C)(=O)=O)cc1)C2=O)c1ccccc1)[C@@H](CCN1CCC2(CC1)NC(=O)N(Cc1ccc(S(=O)(=O)C(N)=O)cc1)C2=O)c1ccccc1 |
91,773,154 | O=C(N[C@@H]1CCOC[C@H]1Oc1ccccn1)c1ccncc1Cl |
164,085,283 | C[IH]OC(=O)C(C)N=C=O |
154,644,442 | C=CC(O)N1CCN(c2ncnc3c(F)c(-c4cccc5ccc(F)c(Cl)c45)ncc23)C(CC#N)C1 |
155,789,160 | c1ccc2cc3c(cc2c1)-c1cccc2cccc(c12)N3c1ccc(-c2nc3ccccc3nc2-n2c3ccccc3c3ccccc32)c2ccccc12 |
1,679,213 | Cc1ccccc1OCC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2 |
95,327,342 | Cc1ccccc1CC(=O)O[C@@H](c1cccnc1)C(F)(F)F |
22,500,217 | O=C1Nc2ccccc2/C1=C\c1ccc2c(c1)CCO2 |
146,629,800 | CC(N)C(CNc1cc(F)c(S(=O)(=O)Nc2ncns2)cc1F)C(N)C1CCC1 |
794,490 | CC(C)(C)c1cc(C=NO)c(O)c(C(C)(C)C)c1 |
160,427,388 | Oc1ccc([S+](c2ccc(C3CCCCC3)cc2)c2ccc(C3CCCCC3)cc2)cc1 |
49,665,767 | COc1ccc(CCNC(=O)c2ccc(-n3cccn3)nc2)cc1OC |
51,492,555 | C[C@@H](C(=O)Nc1ccc(S(=O)(=O)NC2CC2)cc1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O |
24,235,880 | O=C(OCc1nnnn1-c1ccccc1)c1nn(-c2ccccc2)c2c1CCC2 |
167,371,332 | CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4oc5cc6c(cc5c4N(c4ccc5c(c4)C(C)(C)CCC5(C)C)c4cc(-c5cccc7c5[Si](C)(C)c5ccccc5-7)cc2c43)C(C)(C)CCC6(C)C)cc1 |
16,727,247 | CCNC(=O)Nc1ccc2ncc(Nc3ccc(CN4CCOCC4)cc3)nc2n1 |
125,780,709 | O=C1NC(=O)N(c2cc(C(F)(F)F)ccc2Cl)C(=O)/C1=C/c1cccc([N+](=O)[O-])c1 |
132,286,750 | C[C@@H]1CN1P(=O)(Oc1ccccc1)Oc1ccccc1 |
143,423,783 | CC(=O)CCCCC(=O)CC(C)(C)C1CCC2OC2(C)C1 |
143,825,058 | c1ccc(Oc2ncccc2C2CCCNCC2)cc1 |
88,618,300 | CC/C(C(=O)O)=C(\CC)C(=O)O.CCC1=CC(=O)OC1=O |
156,440,167 | O=Cc1cc(F)cc(N2CCNCC2)c1 |
154,639,444 | CCN(C)C1CCC(c2ccc3[nH]c(-c4cn5ncnc5c(C)c4C)c(C(C)C)c3c2)CC1 |
59,638,678 | c1ccc(-c2c(-c3cccc(-c4cccc5ccccc45)c3)c3ccccc3c3ccc(-c4cccc5ccccc45)cc23)cc1 |
69,000,285 | CN1CCOC(CN2CCN(c3nc4c(c(NCc5ccc(F)cc5Cl)n3)CNCC4)CC2)C1 |
98,897,169 | CS(=O)(=O)N1CCO[C@H]2CCN(Cc3cccc(Cl)c3)C[C@@H]21 |
990,078 | COc1ccc(-n2cccc2C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1 |
69,090,071 | COc1ccc2c(-c3cccc(Cl)c3Cl)c(C(=O)O)c(N)nc2c1 |
82,570,647 | CCN(CC)c1nccc2c(N)ccc(F)c12 |
67,204,209 | CC1=C(/C=C/C2=C[C@H](O)C[C@@]3(C)[C@H]2CC[C@]3(O)[C@H](C)O)C[C@@H](O)CC1 |
88,989,263 | NCC(=O)SC=O |
8,606,577 | CCOc1ccccc1C(=O)OCC(=O)Nc1nnc(-c2ccccc2)o1 |
125,519,539 | O=C(NCCCN1CCCC[C@H]1CO)c1cncc(F)c1 |
154,000,632 | CCCCOC(=O)C(CCC(N)=O)N1Cc2c(OCc3ccc(COS(C)(=O)=O)cc3)cccc2C1=O |
156,720,309 | C=C(C#CCOC(C)COC)/C=C\C(=C/N)OC1CC(OC)C1.CC.CC.CC.CCO/C=C/N |
57,743,318 | C#Cc1ccc(OC2CCN(C)CC2)c([C@H]2NC(=O)[C@@H](c3cccc(Cl)c3)C[C@]23C(=O)Nc2cc(Cl)ccc23)c1 |
92,634,521 | Cc1nccn1C[C@@H]1CCCN(C(=O)c2ccc(=O)n(CC(=O)NCc3ccccc3)c2)C1 |
169,206,973 | C[C@@H](O[Si](C)(C)C(C)(C)C)c1ccc(Nc2cc(Br)ccc2C#N)cc1 |
157,876,889 | CC.CC.CC.Cn1c2ccccc2c2c3ccccc3ccc21.Cn1c2ccccc2c2cc3ccccc3cc21.Cn1c2ccccc2c2ccc3ccccc3c21.c1ccc(-n2c3ccccc3c3c4ccccc4ccc32)cc1.c1ccc(-n2c3ccccc3c3cc4ccccc4cc32)cc1.c1ccc(-n2c3ccccc3c3ccc4ccccc4c32)cc1 |
92,731,265 | Cc1nc(-c2ccc(Cl)c(S(=O)(=O)N3CCC[C@H](C(=O)N4CCOCC4)C3)c2)no1 |
131,720,787 | COCCC1(O)O[C@H](COC(=O)c2ccccc2)C[C@H]1O |
57,976,809 | CCCC#C[Si](C)(O[Al]1n2c3c4ccccc4c2/N=C2\N=C(/N=c4/c5ccccc5/c(n41)=N/C1=N/C(=N\3)c3ccccc31)c1ccccc12)O[Si](C)(C#CCCC)O[Al]1n2c3c4ccccc4c2/N=C2\N=C(/N=c4/c5ccccc5/c(n41)=N/C1=N/C(=N\3)c3ccccc31)c1ccccc12 |
143,888,546 | CCOC=NOc1ccc(C(F)(F)F)cc1 |
155,567,574 | Cc1ccc(C(=O)N[C@@H](C)C(=O)N(C)C)cc1NC(=O)c1ccc(-c2ccccc2Cl)s1 |
28,515,724 | C#CCOc1ccccc1CNCCC1=CCCCC1 |
135,490,201 | C/C(=N\c1cccc(Cl)c1)C1=C(O)c2ccccc2C1=O |
93,604,991 | O=C(CN1CCC[C@H](C(F)(F)F)C1)NC1CCCC1 |
51,869,252 | CN1C/C(=N\O)[C@@H]2SC=C[C@@H]2S1(=O)=O |
162,131,796 | C.C.C/C(=C(/C)C(C)C)C(C)C.C/C(=C\C(C)C)C(C)C.C/C(=C\C(C)C)C(C)C.C/C=C(\CC(C)C)C(C)C.CC(C)/C=C(/C(C)C)C1CC1.CC(C)/C=C/C(C)C.CC(C)C#CC(C)C.CC(C)CC(C)(F)C(C)C.CC(C)CC(CC(=O)CN)C(C)C.CC(C)CC(CC(=O)O)C(C)C.CC(C)CC(CC(=O)OC(C)(C)C)C(C)C.CC(C)CC(CC(=O)OC(C)C)C(C)C.CC/C(=C\C(C)C)C(C)C |
157,077,049 | Cc1cncc2c1cc(C(C)(C)C)n2C |
58,160,875 | CC(C)CCN1/C(=C/C2=[N+](CCC(C)C)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21 |
70,172,642 | COc1ccc2nccc([C@H](F)CC[C@@H]3CCN(CCCCc4cccc(C(F)(F)F)c4)C[C@H]3CCC(=O)O)c2c1 |
2,762,698 | CNC(=O)NC(=O)C(CC1CCCC1)c1ccc(Cl)c(Cl)c1 |
143,627,036 | O=C(CN1C(=O)C2(CCCC2)NCC1c1cc(F)cc(F)c1)Nc1ccc2c(c1)CC(C(=O)Nc1ccccn1)C2 |
170,447,188 | CC(C)C(=O)CC(C)(C)C(=O)NS(=O)(=O)CCN |
86,706,033 | O=C(Cc1ccncc1)c1ccc(OCc2ccc3ncccc3n2)cc1 |
150,324,073 | CC1=CCC(C)(C(=O)O)c2ccccc21 |
155,637,903 | CCc1cc(CC)c(C)c(-c2c3ccc([Si](C)(C)C4CCC4)cc3cc[n+]2C)c1 |
68,659,584 | CCC[Si](C)OCc1ccccc1 |
143,252,413 | CCCCC1(C)C2/C=N\N/C(c3nn[nH]n3)=C(/C)CC21 |
129,216,029 | CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc4ccn(Cc5ccc(/C(N)=N/OC6CCOCC6)cc5F)c4c3)CS[C@H]12)c1nc(N)sc1Cl |
141,725,742 | CCN(CC)Cc1ccc(NC(=O)NNC(=O)c2cc3cccc(OC)c3oc2=O)cc1 |
18,698,268 | CC(C)(C)OC(=O)CN(Cc1cccnc1)S(=O)(=O)c1ccc2c(Cl)cnc(Cl)c2c1 |
3,663,118 | O=C(CSc1nnc(-c2ccccc2F)n1CCc1ccccc1)NCc1cccs1 |
154,495,976 | C=C[C@@](C)(O)CC[C@@H](O)C(=C)C |
68,670,972 | CCC(C)(C)CC(=O)CNC(=O)C(C)(Cc1ccc(-c2ccc(F)cn2)cc1)NC(=O)O |
129,087,138 | c1ccc(-c2ccc(N(c3ccc(-c4ccc5c(c4)C4(c6ccccc6-5)c5cccc6cccc4c56)cc3)c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc2)cc1 |
10,751,399 | COc1c2n(c3ccc(F)cc13)CCNC2 |
157,749,538 | C[C@@H]1CC(=O)Cc2cccc(N3CCc4cc(-c5cnn(C)c5)c(C#N)cc43)c2N1.C[C@@H]1CC(=O)Cc2cccc(N3CCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)c2N1.C[C@@H]1CC(=O)Cc2cccc(N3CCc4cc(-c5cnn(C)c5)ccc43)c2N1.C[C@@H]1CC(=O)Cc2cccc(N3CCc4ccc(-c5cnn(C)c5)cc43)c2N1 |
152,781,160 | Cc1cc(C=O)c(O[SiH3])c(C)c1C(C)(C)C |
68,317,707 | C[C@@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)CCCON(O)O)C(=O)COC(=O)CCCON(O)O |
99,574,344 | C[C@H](O)[C@H]1[C@@H](O)C[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C |
146,702,435 | CC(=O)CC[C@H]1CN(c2ccc(N3CCNN(C(=O)CN4CCN(C)CC4)CC3)c(F)c2)C(=O)O1 |
143,185,919 | Nc1c(C(=O)N2CCOCC2)sc2nc3c(cc12)CCCCCCC3 |
168,152,805 | COc1ccccc1C1CC(=O)CC(c2ccccc2OC)P1c1c(-c2c(OC)cccc2OC)cccc1-c1c(OC)cccc1OC |
138,652,774 | C=C(CC(C)(C)C)N(c1cc(N)c(F)cc1F)C(C)(C)C |
166,797,736 | C=c1ocn/c1=C\c1ccc(N(C)Cc2cc(C)cc(N/N=C3/C=CC=CC3NC)c2O)cc1 |
136,128,979 | C[C@H](Sc1nnc(-c2c[nH]c3ccccc23)n1C[C@H]1CCCO1)C(=O)Nc1ccc(N(C)C)cc1 |
58,922,822 | CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+]1(C)CCC=C(C(=O)OC)C1 |
100,660,094 | COc1ccc2cc(CNc3ccc(C(F)(F)F)nn3)ccc2c1 |
57,322,660 | O=C(O)c1ccccc1SSc1cccc[n+]1[O-] |
88,573,991 | C=Cc1oc2c(-c3ccc4c(c3)c(/C=C\C=C/C)cn4/C(=C3\c4ccccc4C=CC3(C)C)c3ccc4ccccc4c3C)cccc2c1C=C |
21,911,640 | Cc1cc(C)cc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)c1 |
130,661,505 | CCSCc1ccc(C)cn1 |
67,502,327 | CSc1cnc(Nc2ccc(CCC3C(C(C)(C)C)OC(C)(C)N3C(=O)O)cc2)nc1 |
170,011,627 | C1=CC(c2nc(-c3ccc4c(c3)oc3ccccc34)nc(-c3cc(-c4ccc5c(c4)oc4ccccc45)cc4oc5ccccc5c34)n2)Cc2ccccc21 |
157,082,335 | COCC(=O)Cc1nc2cccc(-c3ccc(OC)cc3)n2n1 |
146,643,346 | CCOC1C(Cl)=CC(C(=O)NCc2c(OC)ccc3c2N(C)CN3)=CN1C |
71,488,442 | C=CCn1nc(-c2ccccc2)c2nc(Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)ncc2c1=O |
97,489,329 | O=C(CC1CC1)N1CCC[C@@]2(C[C@H](Nc3ncccc3F)CO2)C1 |
170,292,225 | c1ccc(-c2ccc(-c3ccc4cc(-c5ccc(-c6cnc7ccccc7c6)cc5)cnc4c3)cc2)cc1 |
89,231,311 | O=P(c1ccccc1)(c1ccccc1)c1ccc(C(c2cccc(C(F)(F)F)c2)(c2cccc(C(F)(F)F)c2)c2cc3cccc4c5cccc6cccc(c(c2)c34)c65)cc1 |
145,952,384 | COc1ccc(Cl)cc1N(CC(=O)NC12CC3CC(C)(CC(C)(C3)C1)C2)C(=O)c1ccccc1 |
157,595,425 | CCOC(=O)[C@]12CC(=O)[C@@H]3C[C@]4(CCc5c(c(C)nc6ccc(C#N)cc56)O4)CN3C(=O)[C@@H](C)CCCCC/C=C\[C@@H]1C2.Cc1nc2ccc(C#N)cc2c2c1O[C@]1(CC2)C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3/C=C\CCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N2C1 |
168,857,097 | FC(F)(c1ccc(OCOc2ccc3ccc(CCC4CO4)cc3c2)cc1CC1CO1)c1ccc(OCOc2ccc3ccc(CCC4CO4)cc3c2)cc1CC1CO1 |
125,024,536 | COc1ccccc1Cc1ccc(C(=O)N2CCC[C@H]2c2cncc(-c3nccn3C)n2)cn1 |
125,593,434 | CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)Cn3ccc4ccccc43)c2C#N)C1 |
59,223,400 | O=c1cc(COCc2ccccc2)occ1O |
46,078,732 | O=C(NCc1ccc(-c2ccccc2)cc1)c1cc2n(n1)CCN(Cc1ccc(F)cc1)C2=O |
140,900,943 | COC(=O)c1nc2c(-c3ccc(S(=O)(=O)CC[Si](C)(C)C)c(S(=O)(=O)N(Cc4ccc(OC)cc4)Cc4ccc(OC)cc4)c3-c3nnn(Cc4ccc(OC)cc4)n3)cccc2[nH]1 |
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