CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
97,106,355 | O=C(NCC[C@@H](O)c1ccoc1)C(=O)NCc1cccs1 |
153,436,048 | CC(=O)Nc1ccc(-c2nnc(-c3ccccc3)o2)cc1NC1=NC(NC(=O)C(C)C)c2ncn([C@H]3CC(O)[C@@H](C)O3)c2N1 |
87,868,481 | CC(C)(C)CN(CC(F)(F)F)[C@H](CN)C(=O)Nc1ccc(N2CCOCC2=O)c(C(F)(F)F)c1 |
161,543,392 | CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)c1ccncn1.CC(C)(C)c1ncccn1.Cn1cc(C(C)(C)C)ccc1=O.Cn1cc(C(C)(C)C)cnc1=O |
40,822,578 | O=C1C[C@H](c2c(F)cccc2Cl)CC2=C1[C@@H](c1ccc(Cl)cc1)Nc1ccccc1N2 |
164,733,423 | Cc1c(-c2cc([Sb](c3ccccc3)c3ccccc3)cc[n+]2C)cc(C(C)(C)C)c2ccccc12 |
5,085,666 | CCCC(=O)Nc1cc(C(=O)O)ccc1Sc1ccc(C)cc1 |
118,286,767 | CCC(C)(C)CCOC(C)(CC)CCC(=O)NCCN1C(=O)C=CC1=O |
11,946,621 | CC1(C)C[C@](C)(c2ccccc2)c2ccccc2N1C(=O)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O |
68,604,300 | CC(C)(C)OC(=O)N1CCC(Oc2cccc(-c3ccc(S(C)(=O)=O)cc3)c2)CC1 |
136,494,184 | COc1cc(-c2nc(SCC(=O)O)n[nH]2)cc(OC)c1O |
59,318,929 | C=C(C)C(=O)OCCC[Si](C)(OCSC)O[Si](CCCOC(=O)C(=C)C)(OCSC)O[Si](CCCOC(=O)C(=C)C)(OCSC)O[Si](CCCOC(=O)C(=C)C)(OC)OCSC |
167,304,244 | Cc1n[nH]c(C)c1NC(=O)c1cc(F)c(-n2nc3n(c2=O)CCC2(CC2)C3)cc1O[C@@H](C)C(F)(F)F |
4,015,654 | COc1ccc(CCC(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1OC |
159,633,909 | C=O.CCCC(N[C@@H](C)O)C(=O)OCC.O=C(c1ccccc1)[C@@H]1C[C@@H]2CCCC[C@@H]2N1 |
10,234,097 | [H]/N=C(\N)c1ccc(CC(C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)C2CCCCC2)C(=O)N(C)Cc2ccccc2)cc1 |
59,157,786 | Nc1ccn([C@@H]2O[C@H](OCP(=O)(O)OP(=O)(O)OP(=O)(O)O)CC2O)c(=O)n1 |
132,253,007 | CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C(CN1CCC(OS(C)(=O)=O)C1)c1ccc(OCCO)cc1 |
139,410,944 | CNC1CC(n2cc(C(F)(F)F)c3ccc(N4CCN(c5ccc(S(C)(=O)=O)cc5)CC4)nc32)C1 |
1,735,144 | Cc1cccc(/N=c2\sc(C3=c4ccc(Cl)c(C)c4=NC3=O)c(O)n2-c2cccc(C)c2C)c1C |
866,071 | O=C(NNC(=O)c1cccc(-n2cnnn2)c1)c1ccccc1 |
156,639,487 | CC(C)(C)OC(=O)N1CC(CCC(N)c2ccc(Br)cn2)CC1(C)C |
54,423,138 | O=C(O)CCC(=O)c1cc2c(s1)CCc1ccc(Cl)cc1C2 |
46,867,144 | CN(O)C(=O)CCC(F)P(=O)(O)O |
162,392,706 | CCCCCOCOC=CCCCCCCC=O |
20,950,170 | COc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccccc3)c(=O)c3ccc(C)nc32)cc1 |
154,988,903 | C=CC(=O)NC1CCCN(c2ccnc(NC(=O)Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)C1 |
7,186,188 | CCOc1ccc([C@@H]2CC(c3cccs3)=NN2S(C)(=O)=O)cc1 |
124,398,783 | NC[C@H]1COCO1 |
163,724,380 | COc1cc2c(=O)c3c4ccc(C#N)cc4[nH]c3n(C(C)C)c2c(F)c1N1CCN(C)[C@H](I)C1 |
58,839,637 | C=CCCC1CCc2c(cc(F)c(C#Cc3ccc(F)c(F)c3)c2F)C1 |
143,176,595 | NCCC1=CCC=CC=C1Cl |
169,231,355 | COC(=O)c1cnn(C(F)(F)Br)c1C |
162,285,168 | C1CCCC1.CC1CCCC1C.Cc1ccccc1C.[CH3-].[CH3-].[Fe+2] |
145,734,225 | [H]/N=C(/O[C@@H]1OC(COC(=O)c2ccccc2)[C@@H](O[C@@H]2OC(C(=O)OC)[C@@H](O[C@@H]3OC(COC(=O)c4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)C3N=[N+]=[N-])[C@H](OCc3ccccc3)C2OCc2ccccc2)[C@H](OC(=O)c2ccccc2)C1N=[N+]=[N-])C(Cl)(Cl)Cl |
156,015,257 | CCCCCC(=O)N[C@H](C(=O)NCc1ccc(N=C(N)N)cc1)c1ccc(OCc2ccc(C(F)(F)F)cc2)cc1 |
60,010,605 | COCCOc1ccc(-c2cc(CN[C@H](C)c3ccccc3)ccc2OC)cn1 |
17,592,358 | COc1cc(OC)cc(C(=O)/C(=C\c2ccccn2)c2nc3ccccc3o2)c1 |
87,775,407 | C/C=C\C(=O)OCC(O)COc1ccccc1C(C)(C)c1ccccc1OCC(O)COC(=O)/C=C/C |
43,219,967 | CC(=O)CCSc1ccc([N+](=O)[O-])cc1 |
165,402,199 | CCCCCCc1nc(-c2ccc(C(F)(F)F)cc2)sc1CCC(O)c1ccc(C)c(OC(C)(C)CO)c1 |
70,264,760 | C=CN(/C=C(/C)N)c1ccc(/C=C2\CN=C3NCCC(c4ccc(F)cc4)N3C2=O)cc1OC |
11,209,684 | CC1(C)CCc2c(c3ccccc3c3[nH]c(-c4cccnc4)nc23)O1 |
159,879,193 | c1cc(-c2ccc3ccccc3c2)cc(-c2c3ccccc3c(-c3cccc4ccccc34)c3ccccc23)c1.c1cc(-c2ccc3ccccc3c2)cc(-c2c3ccccc3c(-c3cccc4ccccc34)c3ccccc23)c1.c1ccc(-c2ccc3cc(-c4c5ccccc5c(-c5cccc6ccccc56)c5ccccc45)ccc3c2)cc1.c1ccc(-c2cccc(-c3c4ccccc4c(-c4cccc5ccccc45)c4ccccc34)c2)cc1.c1ccc2cc(-c3ccc(-c4c5ccccc5c(-c5cccc6ccccc56)c5ccccc45)cc3)ccc... |
18,655,000 | CSCC[C@@H](N[C@@H](C)C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2)C(=O)O |
153,324,333 | CCOC(=O)C(I)CC1(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F |
5,711,931 | CCOc1ccc(/C=C2\SC(=S)N(C(C(=O)O)c3ccccc3)C2=O)cc1OCC |
163,247,959 | Nc1nc(C2(c3ccccc3)CC2)cc(=O)[nH]1 |
132,130,396 | Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@H](O)CN2C(=O)[C@@H](NC(=O)COCCCCOc2ccc(-c3ccc(N4C(=S)N(c5ccc(C#N)c(C(C)(F)F)c5)C(O)C4(C)C)cc3)cc2)C(C)(C)C)cc1 |
98,727,495 | COc1ccccc1NC(=O)N1CCC[C@@H]1CN1C[C@@H](C)O[C@@H](C)C1 |
141,621,418 | CCc1ccccc1NC(=O)N(CCn1nc(-c2ccnc(NC(=O)OC)c2)nc1C)C1CCCC1 |
129,391,318 | CC(C)O/N=C(C#N)\C(Cl)=N/OC(C)C |
66,889,444 | Cn1c(CO)nc2cc(NC(=O)c3cc4cc(F)ccc4n3Cc3cccc(F)c3)cnc21 |
100,006,823 | O=C(O)[C@H]1[C@H](c2ccc3c(c2)OCO3)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 |
11,450,135 | O=C(NC(Cc1ccccc1)c1nn[nH]n1)OCc1ccccc1 |
69,874,424 | C[C@@H]1CC2=C(CSc3ccccc3)C(=O)CC[C@@H]2[C@H]2CC[C@]3(C)[C@H](CO)C[C@H]4C[C@]43[C@@H]21 |
20,869,562 | Cc1ccc(-n2nnc3c(=O)n(CC(=O)NC4CCCC4)cnc32)cc1 |
156,929,535 | CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)C |
144,620,221 | CCCc1ncc(Cc2ccc3cccc(NC(=O)CO)c3n2)c2ccc(OC)cc12.COC |
158,384,812 | O=C(CO)N1CCC2=C(C1)c1c(N3CCCC3=O)cc(Cl)c(F)c1C2 |
125,432,775 | COc1ccc([C@@H]2CCCN2C(=O)COc2coc(C)cc2=O)c2ccccc12 |
87,501,926 | C/C(=N\c1cccc(Nc2ncnc(N3CCC(OCc4ccc(OC(F)(F)F)cc4)CC3)n2)c1C)NC#N |
124,948,871 | Cc1cc(C)n(CC(=O)N2CCN(C)[C@H](C(=O)N(C)C)C2)n1 |
136,157,381 | C[C@@H]1C[C@@H](C(F)(F)F)n2nc(C(=O)OCC(=O)c3ccc(Cl)cc3)cc2N1 |
56,898,229 | CNC(=O)CNc1nc(N)nc2c1CCN(C(=O)c1ccn(C)n1)CC2 |
135,593,766 | COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4sc5c(c4C(N)=O)CC[C@H](C)C5)c(Br)c3N2)cc1 |
155,440,220 | CNC(=O)c1c(F)cnc2c(C(C)[C@H](C)CNc3cc(-c4cnc(CO)c(OC)c4)ncn3)cccc12 |
125,917,468 | CCN1C(=O)/C(=C\c2cccc(OC)c2OCc2ccc(Cl)c(Cl)c2)S/C1=N\c1ccc(C)cc1 |
88,285,406 | Cc1cc2nc(I)ccc2s1 |
89,841,867 | C[C@H](NC(=O)c1ccc(=O)[nH]n1)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1 |
134,531,954 | COC(=O)[C@@H]1C(=O)NC[C@H]1c1c(F)cc(F)cc1F |
145,458,084 | CSCC[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)O |
161,396,870 | CC(C)CC1(c2nn[nH]n2)c2sc(C(=O)N(C)C)cc2CCc2cc(C(=O)N(C)C)sc21.CC(C)CC1(c2nn[nH]n2)c2sc(C(=O)N(C)C)cc2CCc2cc(C(=O)N(C)C)sc21.CC(C)CC1(c2nn[nH]n2)c2sc(OCO)cc2CCc2cc(C(=O)O)sc21 |
142,645,504 | CCCSc1nc(NNC2CC2c2ccccc2)c2n[nH]nc2n1 |
71,029,167 | NS(=O)(=O)C1=NN2CC(c3ccc(N4CCCCC4)cc3)N=C2S1 |
137,429,214 | COc1cc(-c2nc(CNC(=O)CCc3cc(O)c(O)c(O)c3)cc3c2[nH]c2ccccc23)cc(OC)c1OC |
26,413,174 | COc1ccc([C@@H]2C(=C(O)c3ccccc3)C(=O)C(=O)N2CCCNCCO)cc1 |
162,492,271 | CC(C)(C)N=[Nb].CC1C[CH]CC(C)C1.[CH].[CH]1CCCCC1 |
162,431,500 | CC#CC(=O)Nc1ccc2ncnc(Nc3ccc(Oc4ccc(C5CC5)nc4)c(C)c3)c2c1 |
70,621,464 | C=C(CC(=O)C(C)CCCC1(C)OC/C(=C/COC(C)=O)CC[C@H]1OC(C)=O)C(C)C |
161,635,568 | c1cc(-c2c3ccccc3c(-c3ccc4ccccc4c3)c3ccccc23)cc(-c2c3ccccc3cc3c2sc2ccccc23)c1.c1cc(-c2c3ccccc3c(-c3ccc4ccccc4c3)c3ccccc23)cc(-c2cc3sc4ccccc4c3c3ccccc23)c1.c1cc(-c2c3ccccc3c(-c3ccc4ccccc4c3)c3ccccc23)cc(-c2cccc3c2sc2c4ccccc4ccc32)c1.c1cc(-c2c3ccccc3c(-c3ccc4ccccc4c3)c3ccccc23)cc(-c2cccc3c2sc2cc4ccccc4cc23)c1.c1cc(-c2c3cc... |
100,092,578 | CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCCOc1ccc(Cl)cc1 |
152,963,664 | Cc1cc(C(N)=O)ccc1C(C)CNC(=O)c1ccc(C(C)C)c([N+](=O)[O-])c1 |
169,782,158 | Cc1cccc(F)c1-n1nc2c(-c3cnc(C4CNCCO4)nc3)n[nH]c2cc1=O |
97,077,726 | O=C(N[C@@H]1CCO[C@@H]1C1CC1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 |
158,527,645 | COc1ccc(C(C)=O)c2c(C(C)O)c3ccccc3cc12 |
143,432,950 | COC(C)(C)C.NCC=O |
46,331,980 | Cc1ccc(NC(=O)Nc2ccccc2SCc2cc(=O)n3ccccc3n2)cc1 |
145,271,579 | CC1(C)c2ccccc2-c2cc3c(cc21)CCc1ccc(-c2ccc(CCc4ccc(-c5ccccc5)cc4)cc2)cc1-3.Cc1ccc(-c2ccccc2)cc1.Cc1ccc2c(c1)C(C)(C)c1ccccc1-2 |
89,442,972 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O[C@@H]2[C@H](OP(=O)(O)O)[C@@H](C(OP(=O)(O)O)P(=O)(O)O)O[C@H]2n2ccc(=O)[nH]c2=O)[C@@H](O)[C@H]1O |
131,982,066 | C=CSc1cc(Cl)c(C)cc1N |
54,639,064 | O=C(C[C@@H]1C=C[C@H](NC(=O)c2ccccc2)[C@@H](CO)O1)NCc1ccc(Oc2ccccc2)cc1 |
142,056,767 | COc1cc(Nc2ncnc(Nc3n[nH]c(-c4ccccc4)c3-c3ccc(O)cc3)n2)cc(OC)c1OC |
155,149,034 | C=C(/C=C1/CC2CC2/C1=C/C)OCc1cc(-c2c(C)cc(OCCC3(O)CC3)cc2C)ccc1F |
137,042,317 | CS(=O)(=O)NCc1cc(F)cc(-c2ccnc3nc(-c4n[nH]c5ccc(-c6cncc(NC(=O)CC7CCCCC7)c6)nc45)[nH]c23)c1 |
136,619,548 | NC(=O)c1c(/N=C/c2c[nH]c3c(F)c(F)c(F)c(F)c23)n[nH]c1Nc1cccc(Cl)c1 |
41,809,889 | C[C@H](Oc1ccc(Br)cc1)C(=O)N(C)Cc1cnn(Cc2ccccc2)c1 |
163,233,460 | CS(=O)(=O)N1CCN(c2ccc(-n3nnc4cc(F)c(O)c(F)c43)nn2)CC1 |
138,466,313 | CC(C)(C)OC(=O)N([C@@H](C(=O)O)C(C)(C)C)C(C)(C)C |
163,805,051 | COc1ccc(Cn2c(C)nc3c2NC(OCCCc2ccncc2)=NC3C)cc1OC1CCCC1 |
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