CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
92,347,672 | CC[C@@H](C(=O)Nc1ccc(C(C)C)cc1)n1c(SCc2ccc(F)cc2)nc2ccncc21 |
141,631,397 | Cc1cc(Nc2ccccc2)ccc1C(N)=O |
6,866,405 | CC(/C=N/NC(=O)c1cc(-c2cccs2)[nH]n1)=C\c1ccccc1 |
18,474,731 | CCCCn1cnc2c(OCC)nc(Nc3ccc(OC)nc3)nc21 |
24,208,657 | COc1cc(-c2nnc(SCc3ccon3)n2-c2ccc3c(c2)OCO3)cc(OC)c1OC |
154,226,124 | CCOPN |
24,900,068 | CCCCCCCCC1(C)SC(=O)C=C1OCC(=O)NNc1cc(C(F)(F)F)ccc1Cl |
23,016,527 | NCCCCCCO.c1ccc2c(NCCCCCCN3CCCCC3)ccnc2c1 |
138,468,096 | Cc1ccc2cc(C(=O)Oc3ccc4c(F)c(C#CC(F)(F)F)c(F)cc4c3)ccc2c1 |
125,866,751 | COc1ccc(OC)c(N(CC(=O)N/N=C\c2ccc(OC(C)C)cc2)S(=O)(=O)c2ccccc2)c1 |
12,816,787 | COC1C/C(=N\O)[C@H](OC(C)=O)[C@H](C)O1 |
87,546,925 | O=C(O)Cc1csc(NS(=O)(=O)c2ccc(CNC(=O)c3ccccc3)s2)n1 |
156,771,878 | CO[Si](CN(CC1CO1)c1ccccc1)(OC)OC |
138,652,343 | CC1=NNC(O)N(NS(=O)(=O)c2ccc(F)cc2F)C1 |
125,923,924 | CCOC(=O)c1cccc(-n2c(C)cc(/C=C3\S/C(=N\c4ccccc4)N(Cc4ccc(OC)cc4)C3=O)c2C)c1 |
18,738,214 | C#C[C@@H](CNC(=O)[C@@H]1CCCN(C(=O)CCC2CNC2)C1)C(=O)O |
59,318,907 | Oc1ccc2cc(-c3ccc(-c4ccccc4)s3)ccc2c1 |
135,741,669 | CC(C)(C)OC(=O)N1CCc2c(nc(C(F)(F)F)[nH]c2=O)C1 |
170,081,145 | CC(=O)c1nc(CC(=O)N2C3C[C@]3(C)C[C@H]2C(=O)Nc2nc(Br)ccc2C)c2ccc(-c3cnc(C)nc3)cn12 |
29,566,757 | Cc1ccc(S(=O)(=O)N[C@@H](C(=O)NCc2ccc(N3CCOCC3)nc2)C(C)C)cc1C |
45,505,030 | CS(=O)(=O)N1CCC(C(=O)Nc2ccccc2NC(=O)c2ccccn2)CC1 |
38,969,316 | CC(C)COCCC(=O)Nc1ccccc1N1CCCC1=O |
154,127,711 | CCC[SiH2]OCC(O[SiH](C)C)O[SiH](C)C |
170,717,880 | C=CC(=O)N1CCN(c2ccc(CCC(=O)NCCCCCCCCCNC(=O)OCC3C4CC/C=C\CCC43)o2)C(=O)C1 |
131,752,500 | C/C=C\SC(CC)SS/C=C/C |
117,673,042 | CCc1ccccc1-c1cccc2c1oc1c(N(c3c(C)cccc3C)c3cc(C(C)C)c4ccc5c(N(c6c(C)cccc6C)c6cccc7c6oc6c(-c8ccccc8CC)cccc67)cc(C(C)C)c6ccc3c4c65)cccc12 |
138,567,310 | COc1nc(N2CCC(N3CCC(C)CC3)C2=O)ccc1-c1cn[nH]c1 |
129,344,414 | CNC(=O)c1ccc([C@@H]2CCCCN2CC(=O)Nc2nncs2)n1C |
124,459,126 | C[C@@H](O)C(=O)N/N=C\c1ccc([N+](=O)[O-])cc1 |
19,603,816 | COc1cccc(COc2ccc3oc(C4(C(C)(C)C)NC=CS4)cc3c2)c1OCC#N |
72,694,482 | CSc1cccc2[nH]c([C@@H]3CCCN3C(=O)c3nc(C)sc3-c3cccc(Cl)c3)nc12 |
24,820,505 | COc1cc(O)c(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)c(OC)c1 |
160,721,773 | C.CC(C)C[C@@H](NC(=O)[C@H](CC(=O)[C@H](N)Cc1ccccc1)Cc1ccccc1)C(=O)C[C@H](CCCN)C(=O)N1CCOC(C(=O)O)C1 |
155,296,309 | CC1(NC(=O)OC(C)(C)C)CCN(c2ccc(-c3cc(Br)cn4ncc(C#N)c34)cn2)CC1 |
24,816,065 | CCOC(=O)c1csc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)C(C)(C)C)n1 |
130,320,330 | C=N/C(=C(F)\C=N\c1ccc(CN2CCN(CC)CC2)cn1)c1cnc2nc(C)n(C(C)C)c2c1 |
144,250,393 | C=CCC1c2cc(Cl)ccc2N=C(N2CCN(C)CC2)N1/N=C(\C)Cc1ccc[nH]1 |
89,771,454 | O=c1cc(-c2ccc(F)cc2)c2ccc(Sc3cc(F)cc(Br)c3)cc2o1 |
30,390,093 | CCOC(=O)c1ccc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCOCC3)c2)cc1Cl |
140,266,453 | CCCc1cc(C(OCc2ccccc2)(C(F)(F)F)C(F)(F)F)ccc1N1C[C@H](C)N(C(=O)CBr)C[C@H]1C |
163,674,780 | CC(=CC(=O)O)CC(C)(C)CCCC(C)(C)C |
87,464,616 | NN1CN(CC2(OC(CC(F)(F)F)CC(F)(F)F)CC2)c2ncncc21 |
161,716,442 | C.C.C.CC(C)N1CCCOC1=O.CC(C)c1cccc(Br)n1.[Y] |
143,731,380 | CCC[C@H](CC)OC.COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC1CCC(C)CC1 |
67,186,019 | COc1ccc2oc(C(N)=O)c(NC(=O)C3CC(F)CN3C(=O)OC(C)(C)C)c2c1 |
155,390,748 | COc1ccc(Oc2ccccc2CN(CCC(N)C(=O)O)Cc2ccccc2OCc2ccccc2F)cc1 |
155,790,809 | c1ccc(-c2ccc3ccc4ccc(-n5c6ccccc6c6sc7c8ccccc8sc7c65)nc4c3n2)nc1 |
89,226,612 | CCc1cc(OC)ccc1-c1ccc(C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](NC(=O)C(C)(Cc2ccccc2F)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C2(C)CCCN2C(=O)[C@@H](N)Cc2c[nH]cn2)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](Cc2ccc(-c3ccccc3C)nc2)C(N)=O)cc1 |
129,284,089 | CC1(CO)Cc2cc(N)c(C(F)F)cc2O1 |
125,642,587 | COc1cc(/C=C(\Sc2nnc(C)o2)C(=O)O)ccc1OCc1ccccc1Cl |
87,369,127 | C[C@@H]1CN(c2c(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)cc(C(Cl)C=O)c(F)c2F)C[C@H](C)O1 |
136,066,529 | CN(C)CC#Cc1cnc2[nH]cc(-c3oncc3-c3cccc(F)c3F)c2c1 |
89,116,661 | C=CC(=O)OCOC1CCC(C(=O)Oc2ccc(OC(=O)C3CCC(COC(=O)C=C)CC3)cc2C)CC1 |
59,653,938 | CN(C)c1cc(CNC(C)(C)C)c(O)c2c1C[C@H]1C[C@@]3(C)C(N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O |
129,077,895 | Cc1cccc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(Nc5cn(C)nc5C)ncc4Cl)cc3C2=O)c1 |
11,469,215 | Cc1ccccc1-c1ncc[nH]1 |
168,805,198 | c1ccc(-c2cccc3c2oc2ccc(-c4ccc(Nc5ccc(-c6cc7ccccc7c7ccccc67)cc5)cc4)cc23)cc1 |
142,501,944 | FC(F)(F)c1cccc(-c2cc(-n3c4cc(-n5c6ccccc6c6ccccc65)ccc4c4ccc(-n5c6ccccc6c6ccccc65)cc43)c(C(F)(F)F)cc2-n2c3cc(-n4c5ccccc5c5ccccc54)ccc3c3ccc(-n4c5ccccc5c5ccccc54)cc32)c1 |
795,553 | COc1ccccc1CNC(=O)c1ccc(C(C)(C)C)cc1 |
157,164,882 | COC(=O)[C@H]1CCC(O)[C@H](F)C1.COC(=O)[C@H]1CCC(OC2CCCCO2)[C@H](F)C1.[H][H] |
139,328,538 | CCN1OCC(NC(=O)C(=O)c2ccc(-c3noc(C(F)(F)F)n3)cc2)C1=O |
53,873,092 | CCOC(=O)NC(=O)C1N2C(=O)C(NC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H]2SC1(C)C |
144,704,188 | C=C(CC(C)CC(=O)Nc1ccc(C#N)c(Cl)c1)Nc1ccc2c(c1)c(=O)n(CC#N)c(=O)n2CC |
68,651,941 | CCC(CC)(Cc1c(SC(C)(C)C)c2cc(OCc3ccc(C)cn3)ccc2n1Cc1ccc(C(C)(C)C)cc1)C(=O)O |
158,007,797 | CC(C)OC(=O)N=NC(=O)OC(C)C.O=C1CC(=O)c2sc3c4c(ccc1c24)C(=O)NC3=O.O=C1c2ccc3c4c(sc(c24)C(=O)N1C1CCCCC1)C(=O)N(C1CCCCC1)C3=O.OC1CCCCC1 |
38,449,852 | CCOc1c(Cl)cc(C(=O)NC[C@@H]2COc3ccccc3O2)cc1OC |
87,451,822 | C=C(C)C(=O)OCC(CC)(CO)COC(=O)C(=C)C.OCCCCCCO |
23,047,373 | CCOCc1cc(-c2ncc3[nH]c4ccc(OCc5ccccc5)cc4c3c2C)no1 |
157,990,632 | CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4c5ccccc5c(N(c5ccc(N(c6ccccc6)c6ccccc6)cc5)c5ccc6c(c5)C(C)(C)c5ccccc5-6)c5ccccc45)cc3)c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc21.CCC1(CC)c2ccccc2-c2ccc(N(c3ccc(C)cc3)c3ccc(-c4c5ccccc5c(N(c5ccc(C)cc5)c5ccc6c(c5)C(CC)(CC)c5ccccc5-6)c5ccccc45)cc3)cc21.CCC1(CC)c2ccccc2-c2ccc(N(c3ccc(F)cc3)c3ccc(-c4c5... |
70,881,311 | NC1(Cc2ccc(F)cc2)CCN(C(=O)C2CNc3cc(Cl)cc(-c4cn[nH]c4)c3O2)CC1 |
58,369,566 | Cc1cc(C#CCO)cc(C=O)c1 |
59,072,456 | CP(C)(=O)C1C=CCCC1 |
21,450,665 | CCc1ccccc1/C(S)=C/C(=O)O |
137,396,563 | C=NC1(CC)C(=C)C1(C)CC |
59,668,877 | CC(C)(C)OC(=O)N1CC[C@H](O)[C@H]1C(=O)NCC(=O)c1ccc(Br)cc1 |
88,630,514 | CC(=O)N[C@@H]([C@H](O)[C@H](O)C=O)[C@@H](C)O |
129,073,633 | COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2cc(C)nc(Nc3cc(C)[nH]n3)n2)CC1 |
2,886,621 | CC(=O)Oc1ccc(C(=O)Nc2ccc(C(N)=O)cc2)cc1 |
142,073,476 | CC.CC(=O)NC1CCN(CC2=CCCC=C2)CC1.CN.COc1cc2ncnc(Cc3ccc(C)c(C)c3)c2cc1OC |
91,229,935 | CCC=Cc1nn(CCC)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1 |
90,242,261 | CCCCCc1ccc(-c2ccc(-c3ccc(CCC(CO)CO)cc3)c(CC)c2)cc1 |
166,611,820 | COc1ccc(C[C@@H]2NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]3C[C@H](F)CN3C(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(C)=O)CC(=O)NCCOc3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1 |
118,491,874 | CCCOCCN1C(=O)COc2cc3c(cc21)CCN(C(=O)OC(C)(C)C)CC3 |
140,209,486 | Cc1cc(OCC2CO2)ccc1N(c1ccccc1)S(=O)(=O)c1ccccc1 |
161,374,348 | C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.C=C(C)[C@@H]1CC[C@]2(C=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.C=C(C)[C@@H]1CC[C@... |
136,379,675 | COc1cc(CNC(=O)c2nc3cccc(F)c3c(=O)[nH]2)ccn1 |
166,787,716 | CC1CN2NC([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)C=C2N=C1N1CCCC1 |
67,446,736 | Fc1ccc(OC2CCN(n3cc4ccccc4c3)CC2)cc1 |
153,345,495 | CC1CCC1.CCCC/C(C)=N/c1cc(C#N)c(C(F)(F)F)nc1C.CCCCC(=O)CC(C)c1ccccc1 |
136,009,958 | Cc1nnc(/N=N/c2c(O)n(-c3ccco3)c(=O)n(-c3ccccn3)c2=O)s1 |
146,216,922 | CCn1nc(CCCOC(=O)c2ccc(S(N)(=O)=O)cc2)c2c1C(=O)NCC1(CCOCC1)C2 |
163,572,326 | Cc1ccnc(C(=O)[C@]23Cc4cnn(-c5ccc(F)cc5)c4C=C2CC[C@H](S(=O)(=O)c2ncnn2C)C3)c1 |
71,922,974 | Cc1cc(F)cc(C(=O)Nc2ccc(OC(F)F)cc2)c1[N+](=O)[O-] |
154,129,147 | O=C(c1ccccc1)c1ccc(CCO)cc1Cl |
99,564,515 | C[C@@H]1SCCN(C(=O)CCCc2ccc3[nH]c(=O)[nH]c3c2)[C@H]1C |
53,672,877 | CCC#CCC1(C(=O)OCC)C(=O)CCC1CC(=O)OCC |
57,414,256 | Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@@H]1CCCCN1C(=O)COc1c(C)cccc1C |
88,732,248 | [H]/N=C(\C(=O)O)c1cccn1C |
124,728,237 | Cc1cnc(C(=O)NC[C@@H](c2ccccc2F)N2CCCC2)[nH]1 |
125,696,665 | Cc1ccc(NC(=O)COC(=O)[C@H](C)N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)cc1 |
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