CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
41,061,212 | CCN(CC)S(=O)(=O)c1ccc(C(=O)N(c2ccc(OC)cc2)[C@@H]2C=CS(=O)(=O)C2)cc1 |
71,453,801 | CCC1=C[C@H]2CN(CCc3c([nH]c4ccc(Cl)cc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 |
139,927,599 | CCCCC(C)(CNC)COC |
164,706,983 | CCCCCCCCCCCc1ccc(-c2noc([C@@H]3CCCN(C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C3)n2)cc1 |
17,252,872 | COc1cccc(-c2cc(C(=O)Nc3cc(OC)c(Cl)cc3OC)no2)c1 |
156,898,068 | COCCOc1ccc2c(c1)cc(CN1CCN(c3ccncc3)CC1)n2-[n+]1cnc(N2CCN(Cc3nc4ccccc4o3)CC2)c(C)c1C |
89,961,233 | CCCCCn1cc(N2Cc3cc(-c4cnc(OC)c(OC)c4)ccc3C2=O)cn1 |
53,124,126 | Cc1ccc(Cn2cccc2C(=O)C(=O)NC2CCC(C)CC2)cc1 |
68,500,842 | COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(NC(=O)c4ccccc4)nc3=O)C(O)C2O)(c2ccccc2)c2ccc(OC)cc2)cc1 |
160,285,690 | COC(=O)C(CCC(SC)C(F)(F)F)SCCC(F)(F)F.O=O |
88,734,372 | O=S(=O)=C1N=NC(Cl)S1 |
156,407,731 | CC(C)=CCC(C)(CC(C)C=O)c1ccccc1F |
117,844,883 | Cc1cc(Sc2cncc(Oc3ccc(F)cc3)c2)n2nccc2n1 |
100,664,096 | CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccccc1Cl |
148,468,097 | N#Cc1ccc(CNc2cc(Nc3cc(C4CC4)[nH]n3)ncn2)cc1 |
86,599,341 | COc1cc2c(c(-c3cc(Cl)ccc3OC)c1)OC(COS(=O)(=O)c1ccc(C)cc1)C2 |
157,072,264 | N#CC1(c2cccc(C(=O)Nc3cccc(Oc4ccc5nc(CC(=O)c6ccc(F)nc6)cn5n4)c3)c2)CC1 |
22,578,337 | COc1ccc2c(c1)C=C(C(=O)Nc1ccc(C(C)=O)cc1)CO2 |
41,156,593 | CCn1c(S[C@H](C)C(=O)NC(=O)NC2CCCCC2)nc2cc(S(N)(=O)=O)ccc21 |
126,553,140 | Cc1ccc2[nH]cc([C@@H]3CCC[C@H](NC(=O)[C@@H]4CCCO4)C3)c2c1 |
160,323,263 | O=[SbH](C1CCCCC1)C1CCCCC1 |
19,656,763 | N#Cc1c(-c2ccc3c(c2)OCO3)cc(-c2ccc3ccccc3c2)[nH]c1=O |
126,745,367 | CC[C@@H]1[C@@H](C#N)[C@@H](O[C@@H]2[C@@H](C)[C@H](C[C@H]3OC(CNCC4(CN)CC4)=CC[C@H]3N)CC[C@H]2C)NC[C@]1(C)O |
59,559,598 | NCC(=O)N1CCN(C(=O)c2cc(F)ccc2C(F)(F)F)CC1 |
59,204,938 | COCCOCOc1ccc(Cl)cc1C(=O)Nc1ccc(N2CCC(NC(=O)OC(C)(C)C)C2)c(F)c1 |
157,815,858 | CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCCC(=O)CC.CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCCC(=O)N(C)C.CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCCC(=S)CC.CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCCC(=S)N(C)C.CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC... |
87,782,966 | CCC(O)(CC)C1=CN(CC2CCC2)/C(=C\C(=O)c2cc(Cl)ccc2OC)S1 |
10,481,142 | Cc1cc(Cl)ncc1C(=O)Nc1ccc2c(c1)-c1c(c(C(N)=O)nn1-c1ccc3c(c1)OCO3)CC2 |
160,268,922 | C/C=C\CCCCN.C/C=C\CCCCNC(=O)C(=O)NC.CNC(=O)C(C)=O |
21,356,159 | CC[C@H](O[Si](C)(C)C(C)(C)C)/C(Cl)=C/c1csc(C)n1.c1ccc(P(c2ccccc2)c2ccccc2)cc1 |
144,129,088 | Cc1ccc2c(c1)c1cc(C)ccc1n2-c1cccc(-c2cccc(C(/C=C(\N)c3cccc(-c4cccc(C#N)c4)c3)=C/Cc3ccccc3)c2)c1 |
170,159,287 | O=C(NCc1ccc(Cl)cc1)Nc1ccc(COc2cccnc2)cc1.Oc1cccnc1 |
94,178,464 | C[C@H](O)C[C@@H](C(=O)O)n1nnc(-c2ccc(Cl)cc2)n1 |
169,696,983 | CCn1cc(C(C)C)c(CN2CCN(C)C(=O)C2)n1 |
64,424,297 | Cc1[nH]c(C(=O)c2cc(F)c(F)cc2N)c(C)c1C |
156,029,517 | CCC1(C)CCC2=CC(C1)NN=C2c1[nH]c2c(c1C)C=CC(N(CCN(C)C)C(=O)COC)=CC2 |
135,585,276 | FC(F)Oc1ccc([C@@H]2C[C@@H](c3ccccc3)Nc3nnnn32)cc1 |
90,422,038 | CC(C)[Si](C#Cc1cc(Nc2cc(Oc3ccc(NC(=O)OC(C)(C)C)c4ccccc34)ccn2)cc(C(=O)O)c1)(C(C)C)C(C)C |
70,327,952 | CCCCCOc1cc(F)cc(C[C@@H](C[C@H]2CNCCN2C(=O)OC(C)(C)C)NC(C)=O)c1 |
167,156,106 | [H]/N=C(\c1ccc(N2CC3(CCN(S(C)(=O)=O)C3)C2)nc1)c1cc(O[C@H](N)c2c(Cl)cncc2Cl)ccc1N |
88,750,209 | CCOC(=O)Cc1cnc(/N=C2/SC[C@@H]3Cc4ccccc4CN23)s1 |
92,522,968 | CCCC[C@H](C)CCOC(=O)/C=C/C(=O)OCC[C@@H](C)CCCC |
159,963,411 | CCCCOc1cc2c(cc1Cl)-c1[nH]c(=O)c(C(=O)OC)cc1[C@H](C(C)C)CO2 |
87,598,706 | O=C(O)/C=C/C=C(/Br)c1ccc(C(F)(F)F)cc1 |
98,134,057 | CC(=O)OC[C@]12CO[C@@H]3c4ccccc4O[C@](C)(C[C@@H]1C)[C@H]3[C@@H]2C |
159,833,899 | C[C@H](Cc1cncc(-c2ccc(N3CCOCC3)cc2)n1)c1cccc(NC(=O)c2cccnc2)c1 |
158,656,961 | [H]/N=C(/NC(=O)CC)SC |
163,753,722 | CN(Cc1ccccc1)N=Nc1nc(-c2ccc(Cl)cc2)[nH]c1CCC(=O)O |
166,749,401 | CC(C)C1(C)CC2(CN1I)CC(F)(F)C2 |
68,093,261 | NC(=O)c1cc([C@H](O)CO)cc(-c2ccc(Oc3ccc(C(F)(F)F)c(N)c3)cc2)n1 |
154,258,665 | O=NN=NNNNNNN=O |
170,249,668 | O=C(NC1CCCCC1)c1cccc(SC(F)(F)F)c1 |
124,631,536 | C/C(=N/NC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1)c1cccc(NC(=O)c2cccc(Cl)c2)c1 |
142,162,722 | CCNC(=O)CC(Cc1ccccc1)NC |
326,327 | Clc1ccc(CN2COc3c(cc(Cl)c4cccnc34)C2)c(Cl)c1 |
59,011,328 | NNc1ccc(OCCN2CCOCC2)cc1F |
170,312,846 | Cc1c(Br)cccc1OC1CCC(CCCC(=O)O)CC1 |
1,238,838 | Brc1ccc(Nc2nc3ccccc3o2)cc1 |
144,837,305 | c1ccc(-c2cc(-c3ccc(-c4ccccc4-c4ccccc4)cc3)c3cc(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)ccc3c2)cc1 |
95,096,636 | COCCN1C(=O)Cc2ccccc2[C@H]1C(=O)NCc1ccc(C(C)C)cc1 |
58,788,925 | CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2cccc(-c3cnc[nH]3)c2)ccc1OC(C)C |
60,089,495 | [Ac].[BH]PSOC[C@@H]1C[C@H](C(C)=O)C[C@H]1[C@@H]1CN1 |
71,209,622 | Cc1ccccc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OCC(C)(C)C)CSC1(C)C |
39,342,050 | O=CN1CCN([C@@H](C(=O)O)c2c[nH]c3ccc(NC(=O)c4ccccc4)cc23)CC1 |
90,412,970 | O=C(Nc1cc(-c2ccc3ncn(Cc4cccc(F)c4)c3c2)c(Cl)cn1)c1cnc2c(c1)CCCO2 |
163,673,127 | Cc1cn([C@H]2CC(OP(O)(O)=S)[C@@H](COP(O)(=S)OC3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(O)(=S)OC3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(O)(=S)OC3C[C@H](n4ccc(N)nc4=O)O[C@@H]3COP(O)(=S)OC3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(O)(=S)OC3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(O)(=S)OC3C[C@H](n4ccc(N)nc4=O)O[C@@H]3C... |
163,655,088 | COc1cc(OC)c(/C=N\N=C/c2ccc(N(C)C)cc2)c(OC)c1 |
89,577,436 | CCC(C)c1ccc(C(=O)Oc2cc(F)c(C#N)c(F)c2)cc1 |
155,180,636 | C[C@]12CC[C@@H]3C4CC[C@](O)(CF)C[C@H]4CC[C@H]3[C@@H]1CC[C@@H]2C(=O)Cn1ncc2ccncc21 |
71,914,594 | Cc1cscc1C(=O)Nc1ccc(Cc2nn[nH]n2)cc1 |
159,999,283 | NC1=NCC(COc2c(Br)cc(Br)cc2Br)O1 |
156,743,043 | CCCC[N+](CCC)(CCCC)CCCCO |
43,865,082 | O=c1c2cc3c(=O)n(CCc4ccccc4)ccc3nc2ccn1CCO |
57,982,907 | Nc1ccc(C(=O)Nc2cc(Br)ccc2NC2CCN(C(=O)C3CCN(Cc4ccnc(N)c4)CC3)CC2)cn1 |
121,511,403 | Cc1ccsc1CN(CCN(C)C)C(=O)NCC1CCN(C(C)C)CC1 |
19,835,549 | COCCNc1ccc(Nc2cc(C)c(O)cc2O)cc1 |
144,204,279 | CC.CCCOCCCNC(=O)OC |
4,475,791 | CCSc1ccccc1C(=O)Nc1ccccc1C(C)C |
168,409,134 | O=S1(=O)c2cc3c(cc2-c2cc4c5ccccc5n(-c5ccccc5)c4cc21)c1ccccc1n3-c1ccccc1.c1ccc(-c2ccc(-n3c4ccccc4c4c5sc6c(c7ccccc7c7c6c6ccccc6n7-c6ccccc6)c5ccc43)cc2)cc1.c1ccc(-c2ccc(-n3c4ccccc4c4cc5c(cc43)sc3cc4c(cc35)c3ccccc3n4-c3cccc(-c4ccccc4)c3)cc2)cc1.c1ccc(-n2c3ccccc3c3cc4c(cc32)C2(c3ccccc3Oc3ccccc32)c2cc3c(cc2-4)c2ccccc2n3-c2ccc... |
68,285,097 | CCCCOc1ccc([C@H](O)[C@@H](CN2CC[C@@H](F)C2)NC(=O)CCCCCCCOC)cc1 |
139,433,231 | CCc1cccc(NC(=O)C2C(=O)N(c3ccccc3)N=C2C(C)C)c1 |
40,610,681 | CCCC[C@@H](CC)C(=O)NCCc1ccc(F)cc1 |
59,172,380 | COc1ccc(S(=O)(=O)N(Cc2cccnc2)[C@@H](C(=O)ON)C(C)C)cc1 |
169,979,653 | C1=CC(n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)ccc32)=CCC1 |
89,252,637 | CC(C)(C)c1cc(=O)c(O)c[nH]1 |
87,266,651 | CCCCCCCCCCCC(CO)(CO)P=O |
141,308,193 | Cc1c(C)c2c(c(C)c1NC(=O)CC(C)(C)C)C(c1cccc(C3C(O)CCC3O)c1)CO2 |
53,502,444 | Cc1cc(C(=O)NCc2ccc(N3CCN(C)CC3)nc2)c(C)s1 |
158,372,074 | Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N/N=C/c1ccc(O)cc1)c1nnc(C)n1-2.Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2.Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@H](CC(=O)NN)c1nnc(C)n1-2.Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2 |
10,289,398 | O=C(N[C@@H]1CCN(Cc2ccc(-c3nc4ccccc4nc3-c3ccccc3)cc2)C1)c1c(F)cccc1F |
1,482,696 | O=S(=O)(c1ccc(Br)cc1)N1C=CC(C(F)(F)Cl)=NCC1 |
166,038,307 | Cc1cc(F)c2c(oc3c(C4CCC(c5ccccc5)CC4)cccc32)c1-c1cccc[n+]1C |
10,921,700 | CC(=O)OCC(C(=O)O)c1ccccc1 |
57,775,355 | CC(=O)c1ccccc1C.[Y] |
103,693,984 | Cc1cccc(CCl)c1Br |
118,734,517 | COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(Cc2cccnc2)CC1 |
93,535,076 | Cc1ccn2c(=O)c(C(=O)N[C@H](C)Cc3cccc(Cl)c3)cnc2c1 |
68,454,223 | CCOC(=O)c1sc2c(ccc(=O)n2CC2CC2)c1Nc1cccc(C)c1C#N |
97,200,884 | Cc1nc(C)n(CCNC(=O)[C@H]2CCCCCN2C)n1 |
4,855,105 | Cc1sc2nc(-c3cccs3)nc(NCc3ccccn3)c2c1C |
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