CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
365,039 | COc1cc(O)c(C(=O)CC(C)=O)c(OC)c1 |
1,248,352 | Cc1ccc(N([C@H](C)C(=O)Nc2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1 |
126,627,012 | CCCC1CCC(C2(C)C=CC(C(=O)Oc3ccc(OC(C)(F)F)c(F)c3)=CC2)CC1 |
129,381,565 | C[C@H](NC(=O)N1CC[C@H](CN(C)C)C1)[C@H]1CCOC1 |
71,045,647 | C/C=C(/c1ccc(OC)cc1)c1ccc2c(c1)OCO2 |
127,025,276 | COc1ccccc1N1CCN(CCCCNC(=O)Nc2cccc(Cl)c2)CC1 |
142,715,708 | CC1(C)CC(Nc2ccccc2)=CC=C1c1ccc(Nc2ccccc2)cc1 |
67,551,360 | O=C(O)c1cc(S(=O)(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc(I)c1C(=O)O |
159,909,914 | Cc1ccc(C(=O)Cc2ccc(F)c([C@]3(C)CS(=O)(=O)C4(CN(c5ccc([N+](=O)[O-])cc5)C4)C(N)=N3)c2)nc1.Cc1ccc(C(=O)Cc2ccc(F)c([C@]3(C)CS(=O)(=O)C4(CNC4)C(N)=N3)c2)nc1 |
124,767,937 | CC1(C)[C@@H]([C@@H](Br)[C@H](Br)c2ccccc2)CC[C@]1(C)C(=O)O |
44,411,879 | CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)Cc6nonc6C(C)(C)C5CC[C@]43C)[C@@H]2C1 |
159,030,270 | C.C#C[Si](C)(C)C.Cc1ccc(N)nc1.Cc1ccc(S(=O)(=O)Cl)cc1.Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cc(C)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(Br)c3cc(C)cnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3cc(C)cnc32)cc1.Cc1cnc(N)c(C#C[Si](C)(C)C)c1.Cc1cnc(N)c(C)c1.Cc1cnc2[nH]ccc2c1.N.[Y] |
59,679,393 | Cn1c(=O)n(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c(=O)c2cc(-n3ccnc3N)ccc21 |
170,041,868 | c1ccc(-n2c3ccccc3c3cccc(N(c4ccc5c(ccc6sc7ccccc7c65)c4)c4cccc5oc6ccccc6c45)c32)cc1 |
53,095,542 | O=C(Nc1ccc(-c2nc(-c3ccc4c(c3)Sc3ccccc3C(=O)N4C3CC3)no2)cc1)c1ccco1 |
169,663,550 | c1ccc(-c2ccc(N(c3ccc(-c4cccc5c4ccc4ccccc45)cc3)c3ccc(-c4cccc5c4ccc4ccccc45)cc3)cc2)cc1 |
159,994,140 | C.[C-]#[N+]c1cnn(-c2ccccn2)c1/N=N/c1c(O)c(C(=O)Nc2ccc(C)cc2)cc2ccccc12.[C-]#[N+]c1cnn(-c2ncccn2)c1/N=N/c1c(O)c(C(=O)NC)cc2ccccc12.[C-]#[N+]c1cnn(-c2ncccn2)c1/N=N/c1c(O)c(C(=O)Nc2ccncc2)cc2ccccc12.[C-]#[N+]c1cnn(-c2ncccn2)c1/N=N/c1c(O)c(C(N)=O)cc2ccccc12 |
71,864,064 | CCOC(=O)N1CCN(C(=O)CN2CCCN(CC(=O)OC)CC2)CC1 |
163,392,328 | C=CC.CCc1cc(Br)c(CO)nc1C |
146,386,188 | CCNCCn1c(=O)[nH]c2ccccc21 |
88,613,767 | N#C/C(C(=O)c1cc(F)c(Cl)cc1Cl)=C(/N)C1CC1 |
125,032,109 | CC(=O)O[C@H]1CC[C@]2(C)C3=C(CC[C@@H]2C1(C)C)[C@]1(C)CC[C@H]([C@@H](C)CCCC(C)C)[C@]1(C)CC3 |
143,461,064 | CN1SC(Nc2nccn3c(-c4cnn(C)c4)cnc23)=CC1C1CCNC1 |
153,547,907 | CC.CCN(C)CCCNc1cc(=O)c1=S |
4,116,251 | CCCCNC(=O)CSc1nc2ccc(NC(=O)c3ccccc3C)cc2s1 |
161,057,072 | FC(F)(F)Oc1ccc([C@@H]2CC(Br)=NO2)cc1Cl.FC(F)(F)Oc1ccc([C@H]2CC(Br)=NO2)cc1Cl |
88,849,591 | CC(=O)NC[C@H]1CN(c2cc(F)c(C3=CCCCC3)c(F)c2F)C(=O)O1 |
137,384,922 | CCOP(=O)(OCC)/C(C#N)=C/c1cn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc12 |
165,042,979 | CC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCC3(CC2)OCC(N(C)C)CO3)C1=O.CC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCC3(C[C@@H]2C)OCC(CN2CCC(C)(F)CC2)CO3)C1=O.CC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCC3(C[C@@H]2C)OCC(CN2CCC(C)CC2)CO3)C1=O.CC(C)C[C@H]1C(=O)N([C@@H](CC(C)C)C(=O)N2CCC(CCN3CCCC3)CC2)CCN1Cc1ccc(F)cc1.CC(C)C[C@H]1C(=... |
153,624,856 | C[C@@H]1CN(c2nccc(NC(=O)c3ccc(NS(=O)(=O)[C@H](C)CO)cc3N3CCC4(CC3)CC4)n2)CCO1 |
30,593,919 | CSc1ccc(CN(C)C(=O)c2ccc(=O)[nH]n2)cc1 |
155,404,734 | CN(Cc1cnc(N2C3CCC2CN(c2cc(-c4ccccc4O)nnc2N)C3)nc1)C1CCN(Cc2ccc3c(c2)n(C)c(=O)n3C2CCC(=O)NC2=O)CC1 |
99,851,259 | C[C@@H]1C[C@H](C)CN(C(=O)[C@H](C)N2CCN([C@@H](C)C(=O)NC3CC3)CC2)C1 |
2,734,424 | Cc1c([N+](=O)[O-])cnc(N)c1Br |
142,397,359 | C=N/C(=N\CN1c2cccc(/C=C\C=C/C)c2-c2ccccc2-n2c1nc1ccccc12)c1ccccc1.C=NCc1ccccc1 |
67,155,098 | O=C1CCC(c2ccc(F)c(C(F)(F)F)c2)=NN1 |
51,364,534 | CCc1cccc(NC(=O)c2sccc2N(C)S(=O)(=O)c2ccc(Cl)cc2)c1 |
161,830,628 | CC.CC.CC.CC.CC.CC.CC.CC.CC.COc1ccc2ccccc2c1.COc1cccc2ccccc12.COc1ccccc1 |
71,784,488 | O=C(c1ccsc1)N1CC(c2nc(-c3ccco3)no2)C1 |
25,284,464 | O=C(Cc1csc(SCC(=O)c2ccccc2)n1)NCC1CCCCC1 |
21,280,984 | COc1cc(C(=O)CS(C)(=O)=O)cc(OC)c1NC(C)=O |
5,834,163 | O=C(N/N=C\C=C\c1ccccc1)C(=O)Nc1ccccc1C(=O)Nc1ccc(Cl)cc1 |
130,308,346 | CCc1cc(-c2cnc(N)c(NCc3c(Cl)cccc3Cl)n2)ccc1CN1CCNC(N)C1 |
165,000,293 | N#Cc1cnn2cc(Br)cc(-c3ccc(N4CCN(Cc5c(F)cccc5F)CC4)nc3)c12.N#Cc1cnn2cc(C3=CCOCC3)cc(-c3ccc(N4CCN(Cc5c(F)cccc5F)CC4)nc3)c12 |
154,596,344 | c1ccc(N2c3ccccc3[Si]3(c4ccccc4)c4sc5ccccc5c4N(c4ccccc4)c4cccc2c43)cc1 |
141,185,363 | FC(F)(F)c1ccc(-c2cc(C(F)(F)F)nc(-c3ccnc(-c4cccs4)c3)n2)cc1 |
132,245,738 | Cc1ccc2c(c1)Nc1nc3nc4ccccc4sc-3c1S2 |
1,276,668 | CC1(C)C[C@@]2(C[C@H](c3ccccc3)Oc3cc(O)ccc32)NC(=S)N1 |
130,191,561 | CCN1C[C@@H]2CC(N3CCCC3)c3c(C(=O)NCc4ccc(F)cc4F)c(=O)c(OC)c(n32)C1=O |
93,482,569 | O=C(NC[C@@H](c1ccco1)N1CCOCC1)c1cnc2ccccc2n1 |
70,670,666 | CC(C)(CC[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@@H]1F)[Si](O)(c1ccccc1)c1ccccc1 |
156,653,513 | COCc1cc2cc(/C(=N/c3cccc(F)c3)NO)ccc2o1 |
54,222,370 | Cc1ccc([N+](=O)[O-])c(C[Si](c2ccccc2)(c2ccccc2)c2ccccc2)c1 |
66,702,782 | Cc1ccc(S(=O)(=O)N2CCC(OCC(=O)NCCC3CCC(C(c4cccc(F)c4)N(C)C)CC3)C2)cc1 |
131,998,284 | CC1=C/C(C)C/C=C(N)/C=C\1 |
100,257,149 | CCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1 |
100,672,195 | CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CCSc1ccc(Cl)cc1 |
161,720,322 | CCC(C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)COCCOc2c(F)cc(N3C(=O)C(Sc4ccc(C(=O)N5CCOCC5)cc4)=C(Sc4ccc(C(=O)N5CCOCC5)cc4)C3=O)cc2F)C(C)C)cc1)C(C)C.CCC(C)[C@@H]([C@@H](CC(=O)N1CCC[C@H... |
140,477,007 | Cc1ccc(N)c(N(C(=S)Nc2ccccc2C(F)(F)F)c2ccccc2CC(N)=O)c1-c1ccccc1 |
140,882,421 | COC(=O)[C@@H]1C[C@H](F)C[C@H]1O[Si](C)(C)C |
156,063,677 | C=C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1 |
68,897,113 | O=C(O)NC(CC(=O)Nc1cccc(S(=O)(=O)N(CC(=O)NC2CCCCC2)c2cccc(Cl)c2)c1)Cc1ccccc1 |
68,963,500 | Cn1cnc2c(C#N)c(N3CCCC(N)C3)n(-c3ccc(F)cc3F)c2c1=O |
8,030,863 | CC[C@H](C)NC(=O)CCCCCNC(=O)N1CCn2c1nc1ccccc12 |
124,768,585 | O=C1NC(=O)[C@@H]2[C@@H]1[C@@H](C(=O)c1cccs1)N1C=Cc3ccccc3[C@H]21 |
159,031,857 | CC(C)c1ccc(C(C)C)cc1.CC(C)c1cccc(C(C)C)c1.CC(C)c1cccc(C(C)C)n1.CC(C)c1ccccc1C(C)C.CC(C)c1ccnc(C(C)C)c1.CC(C)c1ccncc1C(C)C.Cc1ccncc1C |
70,308,318 | CS(=O)(=O)N(c1nc(N2CCC(CC(N)=O)CC2)ncc1-c1cnc2[nH]ccc2n1)C1CCCNC1 |
131,821,130 | CCCCCC/C=C\CCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC |
167,556,088 | Cc1cnc(Nc2cnn(C3C[C@@H](C)O[C@@H](C)C3)c2)nc1-c1ccc(C(=O)C[C@@H](C)C#N)cc1 |
67,921,719 | CN(C)C(=O)Nc1ccccc1.NC(=O)Nc1ccccc1 |
1,122,651 | O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)Nc1ccccc1Cl |
67,711,106 | CC(C)[C@](Cc1ccccc1)(NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)[C@H](O)CNNC(=O)OC(C)(C)C |
67,122,053 | O=C1OCCN1c1nccn1-c1ncc2c(n1)N(C1CCCC1)Cc1nncn1-2 |
155,229,470 | CC(C)(C)OC(=O)NCCN1CCC2(CCOC2)CC1 |
129,196,642 | CC(C)(C)OC(=O)N[C@H](Cc1ccc(C#N)cc1)CN1CCOCC1 |
164,775,380 | CN(C(=O)OC(C)(C)C)C1CCCC(CC(C)(C)C)C1 |
53,202,759 | CCCc1cc(N2CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)nc2nnc(CC)n12 |
166,990,279 | C[C@H]1CC2(CCN(c3ncc(Sc4ccnc5c4NC(=O)C4(COC4)N5C)c4nccn34)CC2)CO1 |
15,016,079 | COCCc1ncc[nH]1 |
50,924,733 | CCN1CCN(CCc2ccc(Nc3nc(Nc4ccc(Cl)cn4)cc4cc[nH]c(=O)c34)cc2)CC1 |
169,982,001 | Cc1cccc(C(C)(C)I)c1N |
53,994,199 | O=C1c2cccc(S(=O)(=O)O)c2C(=O)c2c1c(S(=O)(=O)O)c(Oc1ccccc1)c(S(=O)(=O)O)c2S(=O)(=O)O |
68,338,111 | Cc1nc(N[C@@H]2CCN(C(=O)OC3C4CC5CC3CC(O)(C5)C4)C2)ccc1N |
54,620,136 | C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)C1CCCCC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O |
132,222,216 | CCC1CCN(C(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN3C(=O)C=CC3=O)C(C)C)cc2)C1 |
155,339,258 | CCCOc1cc(C=Cn2c(C)cc(=O)cc2C)ccc1OC |
157,137,826 | C=CC(=O)O.CC(C)OC(=O)c1ccco1 |
24,210,541 | CCOc1ccc(-n2c(SCC(=O)Nc3cc(C)c(NC(=O)c4ccccc4)cc3OC)nnc2-c2ccco2)cc1 |
145,609,809 | C[C@@]12OC(=O)O[C@@H]1[C@@H](CO[P@@]1(=O)OCC[C@@H](c3cccc(Cl)c3)O1)O[C@H]2n1cnc2c(OCC3CCOC3)nc(N)nc21 |
19,914,629 | CN(C)c1cc2c3c(cccc3c1)NC2=S |
138,498,179 | C=C1CCc2cccc(-c3cccc(-n4ncc(C)c4CC)n3)c21 |
143,214,481 | CC1CCC(=O)CC1/C=C\C1CCCCC1 |
167,567,244 | CNC(=O)c1ccc(-c2cn3c(n2)sc2cc(C(=O)CC(C)C4CCOCC4)ccc23)cc1 |
22,981,983 | CNC(=O)C1(NC(=O)c2ccc[nH]2)CCN(C(=O)Cc2ccnc3ccccc23)CC1 |
160,587,897 | COc1ccc(COc2cc(Cl)nc(SC)n2)cc1.COc1ccc(COc2cc(N3CCO[C@H](C)C3)nc(S(C)(=O)=O)n2)cc1.COc1ccc(COc2cc(N3CCO[C@H](C)C3)nc(SC)n2)cc1.CSc1nc(Cl)cc(Cl)n1 |
122,477,207 | O=Cc1cc(OC2CCC(F)(F)CC2)cc(-c2ccc(C(F)(F)F)nc2)c1 |
68,890,117 | CC(=O)NC(CC(C)(C)C)C(=O)N1CC(=O)C2C1CCN2C(=O)C(CC(C)C)NC(=O)c1ccc(N)cc1 |
68,135,665 | CC1(C)CCCC(C)(C)N1.CCCCCCOC(C)=O |
56,847,690 | c1ccc(Cn2ncc3ccc(Nc4nc5c(-c6nccs6)nccn5n4)cc32)cc1 |
143,016,829 | CCNC(=O)[C@H]1N(C(=O)[C@@H](O)C(Cc2ccccc2)NC(=O)c2cc(C)cc(O)c2C)CC(F)(F)C1(C)C |
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