CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
6,930,191 | CCOC(=O)C1=C(C)N=C2SC=C(C)N2[C@H]1c1ccc(OC)cc1 |
6,184,070 | COCCNC(=O)c1c(N)n(/N=C\c2ccc(C(=O)OC)cc2)c2nc3ccccc3nc12 |
124,962,159 | c1csc(CN2CCCC[C@@H]2c2ccn3ccnc3n2)n1 |
155,457,531 | CCS(=O)(=O)Nc1ccc(Oc2c(C)cc(F)cc2C)c(-c2cn(C)c(=O)c3cc(-c4nc(C)no4)sc23)c1 |
163,240,100 | CC(C)(C)c1ccc(-n2c3ccccc3c3c2ccc2c4cc5c(cc4n(-c4ccc(C(C)(C)C)cc4)c23)C(C)(C)c2cccc3c2B5c2cc(C(C)(C)C)cc4c5cc(C(C)(C)C)ccc5n-3c24)cc1 |
138,740,251 | O=C1CCC2CN(C(=O)c3cccc(N4CC5(COC5)C4)c3Cl)CCN2C1 |
162,210,265 | CCOC(=O)/C=C/c1ccc(OC)cc1.O=C(O)/C=C/c1ccc(O)cc1 |
135,326,217 | CCC(C)C(=O)NCc1ccc(-c2noc(C(F)(F)F)n2)cc1Cl |
160,080,185 | NC(=O)C(c1cccnc1C1CC1)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1.O=C(O)C(c1cccnc1C1CC1)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1 |
125,880,514 | Cc1cc(C)cc(N(CC(=O)N/N=C\c2ccc(OCC(=O)NCc3ccco3)cc2)S(C)(=O)=O)c1 |
93,978,827 | C[C@@H](NC(=S)Nc1ccc(N2CCCC2)nc1)c1ccccc1 |
46,181,222 | N#Cc1ccccc1CN(c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1)S(=O)(=O)c1ccccc1 |
156,922,603 | CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCC |
100,096,608 | C[C@H](CC(=O)NCCc1nc(N)n[nH]1)c1ccccc1 |
58,559,858 | C=CC/C=C/[Si](C)(C)O[Si](O[Si](C)(C)C)(O[Si](C)(C)OC(C)(C)C1CO1)c1ccccc1 |
126,149,173 | CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4Cl)c(Br)c3)c(=O)n2[C@H]1c1cccc2ccccc12 |
132,257,864 | CC(C)(O)c1cnnn1[C@H]1C[C@@H](C(=O)NC2(C(=O)C(N)=O)CCCCC2)N(C(=O)C(CC2CC3(CCC3)C2)NC(=O)c2ccc3ccccc3c2)C1 |
166,089,661 | CC.[B]c1cccc(CCc2cc(F)c(C)cc2F)n1 |
157,838,805 | [Pt+2].[Pt+2].[Pt+2].[Pt+2].[c-]1c(-c2ccccn2)cccc1-n1c2[c-]c(-c3nc4ccccc4s3)c(-n3cccc3)cc2c2ccccc21.[c-]1c(-c2ccccn2)cccc1-n1c2[c-]c(-c3nc4ccccc4s3)cc(-n3cccc3)c2c2ccccc21.[c-]1c(-c2ccccn2)cccc1-n1c2[c-]c(-c3nc4ccccc4s3)ccc2c2ccc(-n3cccc3)cc21.[c-]1c(-c2ccccn2)cccc1-n1c2[c-]c(-c3nc4ccccc4s3)ccc2c2cccc(-n3cccc3)c21 |
17,716,228 | COc1ccc(C(=O)Nc2c(F)cccc2F)cc1S(=O)(=O)N1CCCCCC1 |
125,772,953 | CCOc1ccc(/C=N\NC(=O)Cc2cccc(C(F)(F)F)c2)cc1Br |
156,868,835 | CCC.COc1cc(C)n(-c2cc(-c3ccnc(C(C)(C)O)n3)ncc2C)c(=O)c1Br |
160,245,556 | C.CCO[Si](CC)(OCC)OCC.CCO[Si](CC)(OCC)OCC.CC[Si](Cl)(Cl)Cl.[O-][S+](Cl)Cl |
145,486,796 | CCc1cc(C)c(NCc2ccccc2)c(C)c1.Cc1ccc(C(N)=O)cc1 |
58,515,131 | Nc1nc2ccc(-c3nn(Cc4cc5ccccc5nc4CCN4CCCC4)c4ncnc(N)c34)cc2s1 |
161,602,026 | CC(C)(C)c1ccc(-c2cc3cccc4c(-c5ccc(N(c6ccc(-c7ccccc7)cc6)c6ccc(-c7ccccc7)cc6)cc5)cc5cccc2c5c34)cc1.CC1(C)c2cc(Oc3ccccc3)ccc2-c2ccc(-c3cc4cccc5c(-c6ccc7c(c6)C(C)(C)c6cc(Oc8ccccc8)ccc6-7)cc6cccc3c6c45)cc21.c1ccc(N(c2ccccc2)c2cc3cc4sc(-c5cc6cccc7c(-c8cc9cc%10sc(N(c%11ccccc%11)c%11ccccc%11)cc%10cc9s8)cc8cccc5c8c67)cc4cc3s2)... |
117,897,460 | CN1C=C(c2cc(Cl)ccc2-c2nc3cc(-c4cnc(N)nc4)ccc3n2C(C)(C)C)ON1 |
118,065,275 | O=c1[nH]c2cccc(N3CCN(Cc4ccc5c(c4)CC4(CCN(C6CCC6)CC4)O5)CC3)c2o1 |
144,974,322 | N#CCC(C1CCCC1)n1cc(-c2c(F)cnc3[nH]ccc23)cn1 |
140,438,749 | NC(O)CSOP(=O)(OSCC(N)O)OSCC(N)O |
25,144,316 | c1ccc(CNc2nc(N3CCCC3)nc3ccccc23)cc1 |
144,649,004 | C=C(C#N)/C=C(\C)CCCNC(=C)C |
129,615,460 | O=C1N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1C1CC1 |
134,289,464 | Cc1ccc2c(c1)OC(C)(C)OC2CO |
97,617,004 | NC[C@H]1Cc2cc(F)ccc2N1 |
154,205,535 | O=C1CON=C(c2ccccc2)c2ccccc2N1 |
100,680,753 | CCC(=O)N1CCc2cc(S(=O)(=O)N[C@@H](C)COc3ccc(C)cc3)ccc21 |
89,463,690 | c1nc2ccc(NC3CCCN3)cn2n1 |
4,163,622 | O=C(Nc1nnc(N=Cc2ccc([N+](=O)[O-])s2)s1)c1cccc(Cl)c1 |
170,322,942 | CC1(C)COCC1n1c(Cc2cc(F)c(-c3cccc(OCc4cnc(Cl)cc4F)n3)cc2F)nc2ccc(C(=O)OC(=O)c3ccc4nc(Cc5cc(F)c(-c6cccc(OCc7cnc(Cl)cc7F)n6)cc5F)n(C5COCC5(C)C)c4c3)cc21 |
1,222,970 | COC(=O)CN(C(=O)c1cc2ccccc2oc1=O)c1ccc(Br)cc1 |
69,848,819 | O=C(O)C(CNC(=O)C1CCCn2c(/C=C/C3CCNCC3)nnc21)NS(=O)(=O)Cc1ccccc1 |
159,132,223 | C[C@@H]1OCC2(CCN(c3nc4c(c(=O)n3C)C(c3cccc(F)c3)=NC4)CC2)[C@@H]1N |
136,966,212 | Cc1nc(C[N+](C)(C)C/C=C/C(=O)Nc2cc3c(cn2)NCN=C3Nc2ccc(F)c(Br)c2)c([N+](=O)[O-])[nH]1 |
121,309,462 | Cc1cc2c(c(C)n1)CNC(=O)c1cc(Cl)cc(OC3CCC(NC(=O)OC(C)(C)C)CC3)c1C/C=C/CC2 |
17,543,185 | CCc1nnc(NC(=O)c2cc(OC)cc(Br)c2OC)s1 |
125,060,001 | COc1ccc(C)cc1N(CC(=O)N(Cc1ccccc1C)[C@H](C)C(=O)NC1CCCC1)S(=O)(=O)c1ccc(C)cc1 |
89,125,252 | CCCC(C)C1CCC2C3C(OC=O)CC4CC(C(=O)O)CCC4(C)C3CC(C(=O)O)C12C |
70,208,424 | CCCCCCNC(=O)C=Cc1ccc(-c2sc(N3CCOCC3)nc2-c2ccc(OCC(=O)N[C@@H](CO)C(=O)O)cc2)cc1 |
89,267,699 | [H]/N=C(C(/C#N)=N\Nc1ccc(C(Br)(Br)Br)cc1)\c1ccccc1 |
134,592,447 | CCc1ccccc1[C@@]1(C)CCCC(C)[C@@H]1N(C)C(=O)Nc1ccc(CN)cc1 |
141,963,233 | CO[C@H]1CCOC(C)C1 |
89,521,064 | CCOC(=O)C1(c2cn3c(C(=O)NCC45CC6CC(CC(C6)C4)C5)cccc3n2)CCOCC1 |
21,828,681 | Cc1csc(-c2nc(Cl)nc(Cl)n2)c1 |
2,113,580 | CCOC(=O)c1ccc(S(=O)(=O)NC[C@@H](c2ccc(N(C)C)cc2)c2c[nH]c3ccccc23)cc1 |
145,421,200 | [H]/N=N/c1c(N2CCC(F)(F)C2)cc(C(C)(C)C)nc1NCc1ccccc1SC(C)=O |
92,671,786 | CCOc1ccc(CCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1OCC |
6,780,052 | O=C(O)[C@H]1Nc2cc(Cl)cc(Cl)c2[C@H]2C=CC[C@@H]12 |
153,626,871 | COC(=O)c1cc(C)c(F)cc1OCCCCN(C)C(=O)OC(C)(C)C |
67,686,088 | CCCCCCCN(CCCc1ccc(OC(C)(C)C(=O)O)cc1)C(=O)Nc1c(OC)cccc1OC |
136,127,301 | CC1CCN(CC(=O)N(CCO)c2ccc3cc(-c4n[nH]c5c4CCC(C)(C)C5)[nH]c3c2)C1=O |
91,800,890 | CCOC(=O)c1ccc(OCc2ccccc2)nc1C |
76,150,618 | CCOc1ccc(C(=O)N2CCN(c3cc(-n4cncn4)ncn3)CC2)nn1 |
75,506,320 | CC1(CCNC(=O)Nc2cccc(Cl)c2Cl)OCCO1 |
167,644,668 | COc1cc2c(Oc3ccc(CC(=O)c4c5c(cn(-c6ccc(F)cc6)c4=O)CCO5)cc3F)ccnc2cc1OCCCNCC1COC1 |
159,933,467 | C[C@@H](CC(=O)OC(C)(C)C)C(=O)O[C@H](C)[C@@H](Oc1ccccc1)c1ccccc1 |
142,035,612 | C[C@H](Nc1nccc(N2C=NC3C=C(NC(=O)c4cnc[nH]4)C=CC32C)n1)c1ccccc1 |
134,328,272 | C[C@@H](NC(=O)c1cc(OC[C@H]2CNCCO2)cc(-c2ncc(Cl)s2)c1)c1cnc(C(F)(F)F)nc1 |
18,587,015 | CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3ccc(C)cc3C)cs2)cc1 |
92,709,118 | COc1ccc([C@H](CC(=O)N2CCN(c3ccccc3)CC2)n2cccc2)cc1 |
129,103,045 | CC1CCc2nc3c(F)cc(-c4ccnc(Nc5ccc(N6CCN(C(=O)OC(C)(C)C)CC6)cn5)n4)cc3n21 |
73,716,556 | CCCCC(CCCC)(CCCC)C(=O)O[Sn] |
90,447,035 | Cc1nc(-c2ccc(OC(F)(F)F)cc2)c(-c2cc(-c3cc(F)c(CO)c(S(C)(=O)=O)c3)ccc2-n2cc(C(F)(F)F)nc2C)o1 |
9,166,128 | Cc1csc2nc(CN3CCC[C@@H]3c3cccs3)cc(=O)n12 |
10,521,302 | N#Cc1ccc(N(Cc2ccc(C(F)(F)F)cc2)n2cnnc2)cc1 |
7,409,675 | CCCCCCC1=NN(C(=O)c2ccccc2N)[C@@](O)(C(F)(F)F)C1 |
5,877,204 | CCOc1c(Br)cc(/C=N\NC(=O)c2ccc(NC(C)=O)cc2)cc1OC |
141,747,361 | COC(=O)c1ccc(NC(=O)c2ccccc2)cc1C(=O)OC |
134,446,361 | CC1COCCN1c1cc(-c2ccc(F)cn2)c2ccnc(-c3ccn[nH]3)c2n1 |
118,905,441 | CN(C)C(=O)c1ccccc1Oc1nc(Cl)ncc1Br |
41,145,594 | Cc1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(Br)cc3)C(N)=C2C(=O)NC2CC2)c(C)c1 |
146,393,396 | [H]/N=C(/c1cccc(NC(=O)C(/C=N/c2cncc(O)c2)=C(/N)C(F)F)n1)N(/C=N/[H])C(C)C |
58,850,355 | CC1CC(C)CN(C2CCN(C(=O)OC[C@H]3CCC[C@@H](C)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)C1 |
42,467,117 | COc1ccc(CN2CCN(C(=O)c3cccc(C)c3C)CCC2=O)cc1 |
153,857,874 | CCN1CCN(C2=Nc3ccccc3Sc3ccsc32)CC1 |
14,833,187 | CCOC(C)c1ccc(-c2ccc(C#N)cc2)cc1 |
87,617,173 | Clc1nc(Nc2cc(C3CC3)[nH]n2)c2ccsc2n1 |
99,981,541 | CCCCCNc1ccc(S(=O)(=O)NCC)cc1C(=O)O |
156,342,806 | O=c1[nH]c(N2CCC3(CCC(Cc4ccccc4)c4ccccc43)CC2)cc2c1CCCC2 |
163,765,351 | CC1(C)c2ccccc2Oc2ccc(-c3cc(-c4ccncc4)cc(-c4nc(-c5ccccc5-c5ccccc5)nc(-c5ccccc5-c5ccccc5)n4)c3)cc21 |
160,877,045 | Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4=CCC(c5ccccc5)CC4)cc23)cn1.Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(c5ccccc5)CC4)cc23)cn1 |
97,253,118 | Cc1ccccc1CNC(=O)CN1C[C@@H](C)[C@H](O)C1 |
142,736,565 | CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1cccc(O)c1F |
159,475,013 | C.Cc1cc(C2CC[C@H](N)c3ccccc32)ccc1Cl.N[C@@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21 |
159,122,118 | c1ccc(-c2cc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)nc3ccccc23)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccc6ccccc6c5c5c6ccccc6ccc54)c4ccccc34)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c5c6sc7ccccc7c6ccc5n(-c5ccccc5)c4c3)n2)cc1 |
121,269,419 | CC#CC(C=O)OC(=O)c1ccccc1 |
22,747,274 | Cc1cccc(-c2noc(CO)c2-c2cc(F)c(S(C)(=O)=O)cc2F)c1 |
23,440,272 | CN(Cc1cc(N)ccc1N)c1cccc(N)c1 |
125,842,406 | CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc(Br)c4)o3)c(=O)n2[C@@H]1c1ccc(C)cc1 |
57,991,820 | CCC(CC)NC(=O)CNCC1CCC(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1 |
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