CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
83,571,284 | COc1ccc(-c2ccc(C(=O)N3CCCC3)c(N)n2)cc1 |
14,681,459 | CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1c1c(O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O |
164,578,857 | COCOc1cc(C)c(Cl)cc1C(CC(=O)NC1CN(C(=O)OC(C)(C)C)C1)NC(=O)OC(C)(C)C |
70,553,956 | Clc1ccc(CCCC(Cc2ccc(Cl)cc2)Cn2ccnc2)cc1 |
10,739,662 | O=C(NC1CCN(CC2CCCCC2)CC1)C(O)(c1ccccc1)C1CCCC1 |
3,350,892 | NC(=O)NCCCCC1NC(=S)N(c2ccccc2)C1=O |
126,281,289 | CCCOc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)Nc3cc(C)ccc3C)C2=O)cc1OCC |
1,858,403 | C[C@@H]1Cc2cc(/C=C(\C#N)C(=O)NCc3ccco3)ccc2O1 |
90,784,240 | CCOC(=O)C(=Cc1ccc(OCc2ccccc2)cc1)OCCCc1ccccc1 |
124,528,565 | COc1cc(C(=O)N/N=C/c2cn(CC(=O)N3CCOCC3)c3ccccc23)ccc1I |
129,829,567 | CCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCC |
66,689,788 | Cc1ccc(C(=O)NC2CC2)cc1-n1ccnc(N[C@@H](c2ccccc2)[C@@H](C)CN2CCN(C)CC2)c1=O |
88,396,524 | Cc1c(-c2ccc(-c3ccccc3)cc2[Se])n(CCCCCC(=O)NC(C)C)c2ccc(O)cc12 |
148,444,830 | CS(=O)(=O)C1CN(C(=O)c2cnc(NCc3cc(OC(F)(F)F)cc(C4CC4)c3)nc2)C1 |
127,251,463 | Cc1cc(Cc2ccccc2)cc(C2CN(Cc3cn(C)nc3C)CCO2)n1 |
17,402,007 | CCn1c(NC(=O)CCc2ccsc2)nc2ccccc21 |
160,965,944 | C=CS(=O)(=O)c1ccc(C(=O)OCC)cc1.CCCCNCCS(=O)(=O)c1ccc(C(=O)OCC)cc1 |
71,368,444 | CCCCN(CCCC)c1ccc2[s+]c3ccc(N(CCCC)CCCC)cc3nc2c1 |
3,144,768 | O=C(CSCCO)Nc1ccccc1 |
89,225,229 | CC(=O)OC[C@]12CCC([C@@]3(C)CO3)C1C1CCC3[C@@]4(C)CC[C@H](O)[C@@](C)(CO)C4CC[C@@]3(C)[C@]1(C)CC2 |
169,224,167 | O=[N+]([O-])c1c(Cl)cc2c(no[n+]2[O-])c1Nc1c(Cl)cc(Cl)cc1Cl |
166,866,778 | CS(=O)(=O)NCCCCC1CCCN(c2ncnc3cc(F)c(C#N)cc23)C1 |
68,614,454 | CNC(=O)c1cc(CSc2ncc(C#N)c(-c3ccccc3)c2C#N)ccn1 |
26,409,508 | CCOc1cc(CN(C)CC2CCN(CCc3ccc(OC)cc3)CC2)ccc1OC |
19,763,484 | CCN/C(=N\Cc1ccccc1)c1ccccc1 |
118,113,861 | O=C(Nc1nc2ccc(OC(F)F)cc2s1)/C(=C/C1C[C@@H](F)[C@@H](F)C1)c1ccc(S(=O)(=O)C2CC2)cc1 |
49,808,331 | CCOc1ccc(C(=O)CN(c2ccccc2C(=O)OC)S(C)(=O)=O)cc1Cl |
59,544,575 | CC(=O)O[C@@H](C)CCOc1ccc(-c2cccc(CO)c2C)c(C)n1 |
129,432,051 | NC(=O)NN=CC1=C(N2CCOCC2)/C(=C/c2ccc(Cl)cc2)CC1 |
126,215,584 | CCOc1cc(/C=N/c2cc(Cl)ccc2C)cc(I)c1OCc1ccc(C)cc1 |
163,432,921 | COc1cc(CNCCCc2ccc(F)cc2)ccc1CC1=C(C)CCC=C(C(N)=O)/N=C\1 |
58,007,438 | CC(C)N(CC1(CO)COC1)C(=O)OCc1ccccc1 |
602,367 | O=C(CCC(=O)c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccccc2)cc1 |
168,771,371 | CCc1ccc2c(c1)Cc1cc(C3(CC)c4ccccc4-c4ccccc43)ccc1N2 |
90,373,471 | CSC(=O)OC(C)OC(=O)C1CCC(CN)CC1 |
87,327,401 | O=C(Cl)C1CCCN1CC1c2ccccc2-c2ccccc21 |
159,637,036 | C=C1C=C[C@@]2(C)C(=C1)[C@@H](F)C[C@H]1[C@@H]3C[C@H]4O[C@H](c5ccc(/C=C/c6cccc(N)c6)cc5)O[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F |
20,837,987 | CCCCCCCCCCOC(=O)CCCCCCC/C=C\C[C@H](O)CCCCCC |
89,197,781 | CC(C)c1cccc(C(C)C)c1CCO[P@](=O)(CCc1ccccc1)OCc1ccccc1 |
94,081,356 | Cc1ccc(SCCNC(=O)[C@@H]2CC(=O)N(Cc3ccccn3)C2)cc1 |
100,599,088 | CN1N[C@](C)(c2ccccc2Br)NC1=S |
22,328,744 | CN1CCN(C2N=CC=CN2)CC1 |
1,862,449 | CCCCc1nc2sc3c(SC/C=C/c4ccccc4)ncnc3c2c2c1CCC2 |
51,126,217 | Cc1cc(CNC(=O)c2cnc(C)cn2)c2[nH]c(C)c(C)c2c1 |
14,739,542 | CC1(C)C(=O)N(Cc2ccccc2)c2ncccc21 |
95,777,420 | COc1ccccc1OCc1ccc(C(=O)N[C@H](C)CC(=O)NC(C)C)o1 |
70,456,523 | NCCC[C@@H](NC1CSc2ccccc2N(CC(=O)O)C1=O)C(=O)O |
121,213,482 | [H]/N=C(\N)c1cn(C)nc1-c1ccccc1 |
129,547,453 | COCCn1nccc1C(=O)N1CCC[C@]2(CCN2Cc2cnc(C)s2)C1 |
154,087,960 | O=C1CCC2=C(CCC(c3ccccc3)C2c2ccccc2)C1 |
71,192,032 | COCCNC(=O)[C@H](C)NC(=O)C1C(=O)N(c2cccc(C(F)(F)F)c2)C(C)=C(C#N)C1c1ccc(C#N)cc1 |
51,415,668 | Cc1nnc(S[C@H]2C(=O)[C@H]3CC[C@]2(C)C3(C)C)s1 |
161,365,064 | CC(=O)c1cc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)n(CC(C)C)n1.CC(C)Cn1nc(C(=O)CCC(F)(F)F)cc1-c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1.CC(C)Cn1nc(C(C)C)cc1-c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1.CC(C)Cn1nc(C2=NC(C)(C)CO2)cc1-c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1 |
162,732,148 | CCC(C)(C)C(=O)Nc1ccnc(C(F)(F)F)c1 |
13,693,266 | O=C(NNc1ccccc1)c1cnc2ccccc2n1 |
163,414,287 | O=C=NCC1C=C(CNCO)C=CC1 |
87,558,481 | COc1cc(C[C@H]2CO[C@H](c3cc(OC)c(OC)c(OC)c3)[C@@H]2C/C(C)=C(/C)C(=O)O)cc(OC)c1OC |
134,282,339 | Cc1c(OCCCN(C)CCO)cccc1-c1cccc(OCCCN2CCC(O)C2)c1C |
21,851,531 | Nc1nc(Cc2ccc(Br)cc2)cc(C2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)n1 |
170,583,375 | CC(C)CCC(=O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)C4C[C@@H](O)[C@@H](O)C[C@]4(C)C3=CC[C@]12C |
46,687,078 | Cc1ccc(-c2nnn(CC(=O)N3CCN(c4oc(C)nc4C#N)CC3)n2)cc1 |
57,428,254 | CCOC(=O)c1cn(-c2cccc(Br)c2)nc1N |
3,235,847 | O=C(CCC1N=C2c3ccccc3N=C(SCc3ccccc3Cl)N2C1=O)NCc1ccco1 |
86,291,182 | COc1ccc(Cn2c(=O)sn(CCCN3CCc4cc(OC)c(OC)cc4C3)c2=O)cc1 |
134,788,714 | COc1ccc(N2Cc3c(NCC(C)C)ncnc3N(C)CC2=O)cc1 |
89,632,563 | CC1=C(c2cc3cnc(Nc4ccc(N(C)C5CCCNC5)cc4)nc3n(Cc3nccnc3[S+]([O-])c3ccccc3)c2=O)CCC1 |
166,895,056 | [H]/N=C/N=C(\N)c1[nH]c(CN2CCNC(=O)C2)c(COC)c1-c1cc2cc(C)cc(OC)c2s1 |
136,676,532 | COC(=O)C[C@@H](c1ccc(OCCN2CCCC2=O)cc1)c1c(O)nc2ccccn2c1=O |
103,186,412 | O=C(O)c1cc(F)cc(-c2ccccn2)c1 |
89,117,554 | CC(C)Oc1ccc(C/N=C(N)/N=C(\N)N(C)C)cc1 |
56,685,707 | O=C(Cc1n[nH]c(=O)c2cc(-c3ccccc3)nn12)NCc1ccccc1 |
141,980,696 | C=CC.CCc1ccccc1C |
158,961,761 | CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC1(C)c2ccccc2-c2nc3ccccc3nc2-c2ccccc21.[Ir].[Ir].c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2nc3ccccc3nc2-c2ccccc21 |
67,981,779 | N#CCCN1CCC(n2c(=O)c(N)nc3cnc4[nH]cc(S(=O)(=O)c5ccccc5)c4c32)CC1 |
41,094,714 | COc1ccc(-c2nc(S[C@H](C)C(=O)N3CCC(C)CC3)n[nH]2)cc1 |
159,723,255 | CCOC(=O)[C@H](O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)c1ccc2nnn(O)c2c1.CCOC(=O)[C@H](O)C[C@H](N)Cc1ccc(Br)cc1.O=C(O)c1ccc2nnn(O)c2c1 |
7,543,966 | Cc1ccc(C)c(-c2nnc(NC(=O)CS(=O)(=O)c3ccc(Cl)cc3)o2)c1 |
54,395,276 | CCCC(O)(CCCN)P(=O)(O)O |
118,595,279 | C=C=C[C@]1(N)[C@H](N2C=CC(=O)NC2=C)O[C@](F)(COP(=O)(NC(C)C(=O)OC(C)C)Oc2ccccc2)[C@H]1O |
125,435,757 | Cc1ccc2nc(C(=O)N[C@H](C)c3nc(C4CC4)no3)c(F)n2c1 |
125,607,867 | N#Cc1ccccc1CO/N=C\c1cc(Cl)c(OCc2ccccc2Cl)c(Br)c1 |
88,047,789 | CN1CCC(Oc2cc(NS(=O)(=O)c3cc(Cl)c(-c4cccc(OC(F)(F)F)c4)s3)ccc2C(F)(F)F)C1 |
169,284,240 | CNc1cc(F)cc2cc3[nH]c(-c4ccc(CO)cc4CN(C)C4CCCCC4)cc3nc12 |
166,052,537 | Cc1cc(-c2[nH]c3sc(C4CC5(CNC5)C4)c(C)c3c2C(C)C)cnc1/N=C/N |
97,329,546 | COC(=O)[C@@H](c1cccnc1)N(C)Cc1ccsc1 |
9,820,034 | CCN(C(=O)c1cc(C)cc(OC[C@H](C)Nc2ccncc2)c1)C(C)C |
59,446,160 | CC1C(O)C(O)C(O)C([N+](C)(C)C)[C@@H]1O |
81,402,118 | C[C@@H](NC1CCC1)c1ccccn1 |
170,983,094 | CCc1cnn2c(N(Cc3ccc(-c4ccccc4)cc3)C(=O)OC(C)(C)C)cc(C)nc12 |
145,011,052 | Cc1ccc(-c2nc(C)n3ncnc(N)c23)cc1 |
140,111,967 | CCCc1csc(C(=O)c2ccccc2)c1 |
87,290,734 | N#CO.N=C=S |
87,678,379 | Cc1c(F)c(NC(=O)C(O)(Cc2ccccc2)C2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)c(F)c(F)c1C#N |
166,752,957 | CN(C(=O)[C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1ccc(C2CCC3(CC2)N[C@@H](C(=O)Nc2ccc(C(=O)NCCCNc4ccn5c(N6CCC(=O)NC6=O)cnc5c4)cc2)[C@H](c2cccc(Cl)c2F)[C@]32C(=O)Nc3cc(Cl)ccc32)c(Cl)c1F)c1ccc(C(=O)NCCCCCc2ccc3c(c2)n(C)c(=O)n3C2CCC(=O)NC2=O)cc1 |
141,230,756 | O=c1ccccn1-c1ccc(C(O)C(F)(F)F)cc1 |
3,559,725 | CCOc1ccc(OCCOC(=O)CCc2c[nH]c3ccccc23)cc1 |
170,538,483 | C[C@]1(N2CCN(c3cc4cc(NC(=O)C5CCC5c5ccccn5)ncc4cc3Cl)CC2)COC[C@H]1O |
8,548,002 | O=C(c1ccc(-c2ccccc2Cl)o1)N1CCC(C(=O)N2CCCCCC2)CC1 |
170,123,593 | CC(=O)N1CCC(N2C[C@@H]3N(C(=O)CCc4nc5ccccc5s4)O[C@H](CC(C)C)C(=O)N3[C@@H](CC(C)C)C2=O)CC1 |
124,926,270 | O=c1c(Br)ccnn1CC1CCC1 |
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