CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
7,176,290 | Fc1ccc(F)c([C@H]2CCCN2)c1 |
167,456,205 | COc1ccc(NC(=O)C2(c3ccccc3C(C)C)CCC(OS(C)(=O)=O)CC2)c(OC(F)F)n1 |
169,672,238 | Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2CCC(Cc3ccc(-c4cnc(N5C(C)CN(c6cc(-c7ccccc7O)nnc6N)CC5C)nc4)cc3)CC2)C(C)(C)C)cc1 |
155,730,992 | C1CC1.COC(=O)c1cnc(OC)cc1-c1ccc(C=O)cc1CN(C(C)C)C(C)C.COc1cccc(CC(C)C(=O)O)c1 |
25,140,010 | CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)[C@@H]2c3c(ccc4ccccc34)OC[C@@H]21 |
160,379,796 | C.COC(=O)c1ccc(CBr)c(F)c1.COC(=O)c1ccc(CN(c2cccc(OC)c2)S(C)(=O)=O)c(F)c1.COc1cccc(NS(C)(=O)=O)c1 |
57,944,885 | CN(B(Cl)Cl)[Si](Cl)(Cl)Cl |
68,714,705 | CC(C)(C)OC(=O)/C=C/c1nc(-c2ccc(F)cc2)cs1 |
161,000,054 | Cc1cccc(N(c2ccccc2)c2ccc(N(c3ccc(N(c4ccccc4)c4cccc(C)c4)cc3)c3ccc(N(c4ccc(C=O)cc4)c4cccc(C)c4)cc3)cc2)c1.Cc1cccc(N(c2ccccc2)c2ccc(N(c3ccc(N(c4ccccc4)c4cccc(C)c4)cc3)c3ccc(N(c4ccc(CO)cc4)c4cccc(C)c4)cc3)cc2)c1.Cc1cccc(N(c2ccccc2)c2ccc(N(c3ccc(N(c4ccccc4)c4cccc(C)c4)cc3)c3ccc(N(c4ccc(COC(=O)CCc5cc(OCc6ccc(OC(F)=C(F)F)cc6... |
147,698,709 | CN1CCc2cc(Nc3ncc4c(n3)SCN(c3c(Cl)cccc3Cl)C4=O)ccc2C1 |
169,603,583 | C=NN1CCCO/C1=C(/C)S(=O)(=O)NC(=O)NC1c2ccccc2CCC1(C)C |
124,488,494 | CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]2CC[C@]2(C)[C@@H]4[C@H](C[C@@H]32)O[C@]2(CC[C@@H](C)CN2C(C)=O)[C@H]4C)C1 |
17,017,495 | CCNc1ncnc2c1cnn2-c1ccc(C)c(Cl)c1 |
160,382,443 | CCCCCOCCOCC(=O)C[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C.COCCCCCOCCOCCOc1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1 |
166,830,850 | Cc1nc2cc(N3CCOC(c4cnn(C)c4)C3)nc(-c3ccc(F)c(F)c3F)c2c(=O)n1C |
21,089,057 | CC1=CN(Br)CN(Cc2c(F)cccc2Cl)C1=O |
72,925,637 | CC(C)c1ccnc(N2CC[C@@]3(O)CCNC[C@H]3C2)n1 |
50,874,815 | Cc1ccc(-c2noc(CNC(=O)CCSc3ccc(Cl)cc3)n2)cc1 |
129,265,963 | C=CC(=O)Cc1ccc(CCC(=O)OC2CCC(C(=O)Oc3ccc(OC(=O)C4CCC(OC(=O)CCc5ccc(OC(=O)C=C)cc5)CC4)c4nc(-c5cccs5)ccc34)CC2)cc1 |
130,463,953 | C#CC(C)O[P+](=O)C1COC(=O)O1 |
161,429,875 | N#Cc1ncc(N2C[C@@H]3C[C@H](C[C@@H]4CCCC[C@H]4Nc4ncc(-c5cccc(C(N)=O)c5)o4)[C@H]2C3)cn1 |
46,891,729 | CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO[C@@H]1OC(CO)[C@@H](O)C(O)C1O |
89,156,948 | COc1ccc(C2CC(c3ccnc(C(=O)NCc4cccc(OC)c4)c3)=NO2)cc1 |
138,472,161 | CC(c1ccc(F)cc1CO)n1nnc2c1CCNC2 |
4,559,296 | O=C(Nc1c(-c2cccs2)nc2ccccn12)c1ccc2ccccc2c1 |
6,452,760 | [H]/N=C(\N)c1ccc(C(=O)Nc2ccc(OC)c(OC)c2)cc1 |
125,675,136 | COc1ccc(OC)c(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4C[C@@H](C)CC[C@H]4C3=O)c2)c1 |
86,253,305 | CCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC |
97,027,902 | CCCN1CCN(S(=O)(=O)C[C@@H]2CCCCO2)CC1 |
168,079,456 | CCNc1cc(C(C)N(CCCCc2ccccc2)C(=O)NC2(C(=O)O)CCS(=O)(=O)CC2)cc(OCC)c1C(C)=O |
122,435,878 | N#Cc1ccccc1-c1cccc(-c2ccccc2C#N)c1N(c1ccc(N(c2ccccc2)c2ccccc2)cc1)c1ccc(N(c2ccccc2)c2ccccc2)cc1 |
69,714,412 | CC(C)(C)OC(=O)N1CCOCC1C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1 |
169,834,793 | CC1=Cc2c(n(C)c3c(C)cc4c5ccccc5sc4c23)CC1 |
59,427,088 | CC(=O)c1c(O)ccc2c1CCC1C(C)(C(N)=O)CCCC21C |
121,397,271 | Cc1ccc(S(=O)(=O)OC2CCC(=O)N(C)C2)cc1 |
87,167,816 | CSCCN1C([As])=NC=CC1N1CCN(C)CC1 |
138,680,620 | CNS(=O)(=O)c1cccc(OC[C@@H](O)CNC2COC3(CCN(S(=O)(=O)c4c(F)cccc4F)CC3)C2)c1 |
124,801,552 | CC(=O)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)c1cn(C(C)=O)c(=O)n1C(C)=O |
96,394,090 | COc1cccc(N2C[C@@H](n3ccnc3-c3ccc(NC(C)=O)cc3)CC2=O)c1 |
124,835,771 | C[C@@H]1CCCN(S(=O)(=O)N2CCCC[C@H]2CN)C1 |
154,346,433 | CC(C)C(CCCCCC(=O)O)CCC(=O)O |
60,163,759 | CC1(C)OB(c2ccc(-c3cc4ccccc4s3)cc2)OC1(C)C |
11,554,089 | O=C1NCCCC[C@H]1N(Cc1ccc2ccccc2n1)S(=O)(=O)c1ccc(Cl)nc1 |
129,255,518 | COc1cccc(-c2nc(CC(C)(C)C)cs2)c1 |
1,848,928 | CCC1=C(c2ccccc2)[N+](=O)[C@@](C)(c2ccc(F)cc2)N1[O-] |
89,098,387 | [H]/N=C(\C=O)N(C(=C)c1cc(C(C)C)c(OC)cc1O)c1ccc(CN2CCN(C)CC2)cc1 |
15,383,325 | CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@@H]1O[C@@H](O)CS1 |
161,775,486 | C=CC(=O)CCCC(=O)C=C.CC(=O)CCCCC(=O)CCN1CCN(C)CC1.CCC(=O)C(C)C.CCC(C)C(=O)N(C)C.CCC(C)C(=O)NCCO.CCC(C)C(N)=O.CCC(C)N1CCCC1=O.CCCCCCCCC(=O)OCCOC(=O)NC.CCCCOCNC(=O)C(C)CC.O=C(CCCCCCCNC(=O)C1CCCCC1)C1CCCCC1 |
123,937,247 | Cc1cc(B2OC(C)(C)C(C)(C)O2)c2oc3nc(C)ccc3c2c1 |
9,846,871 | CC(C)Nc1cccnc1N1CCN(C(=O)c2ccc(C(=O)NCCOCCO)cn2)CC1 |
98,070,476 | O=C1[C@@H]2[C@@H]3C=C[C@](CO)(O3)[C@@H]2C(=O)N1c1ccccc1Br |
160,129,868 | CC(C)c1cccc2c1c1ncccc1c1nc3ccccc3n21.CC(C)c1cccc2c1c1ncccc1c1nc3ccccc3n21.Cc1cccc2c1c1ncccc1c1nc3ccccc3n21.[Ir].[Ir].[Ir] |
1,713,084 | CC(=O)CCCCC/C=C\C(=O)O |
68,519,571 | COc1ccc2nccc(-c3cccc(S(N)(=O)=O)c3)c2n1 |
129,301,803 | CC1(Cn2cc(-c3ccc(Cl)nc3-c3cnc4c(c3)C(=O)N(CC3CC3)C4)cn2)CCCC1 |
166,929,001 | CCS/C(=C/C(C)OC)CC(F)(OC)C(O)OC |
979,586 | COc1cc(NCc2cc(Cl)cc(Cl)c2OC)ccc1NC(=O)C(C)C |
27,543,065 | Cc1ccccc1Nc1nc(N2CCC[C@H](C)C2)nc2c1cnn2-c1ccccc1 |
91,910,532 | COCC1CN(C(C)=O)CC12CCN(C(=O)c1cc(C)cc(C)c1)CC2 |
58,286,426 | COC(=O)c1ccc2[nH]c(C(=O)N3C[C@@H]4C[C@H]3CN4C(=O)[C@@H](CC(=O)C3=Cc4ccccc4C3)C(C)(C)C)cc2c1 |
41,285,012 | CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(OC)cc1 |
22,640,161 | O=C(NCC(F)(F)F)C1(CCCCN2CCN(c3ccc(-c4ccccn4)cc3)CC2)c2ccccc2-c2ccccc21 |
135,356,910 | COc1ccc([C@@]23Oc4cc(Cl)cnc4C2(O)[C@H](O)[C@H](C(=O)O)[C@H]3c2ccccc2)cc1 |
50,799,309 | O=C(CSc1ncc(S(=O)(=O)c2cccc(C(F)(F)F)c2)c(=O)[nH]1)Nc1cc(F)ccc1F |
124,318,143 | COc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2cccc(Cl)c2C)cc1OC |
156,229,365 | O=C1C[C@H](Nc2nc(N3C[C@H](O)[C@@H](O)C3)c3cnn(-c4cccc(C(F)(F)F)c4)c3n2)CN1 |
137,482,290 | CNc1nc(N)nc2c1ncn2[C@H]1CC(O)(F)[C@@](CCl)(CO[P@@](=S)(N[C@@H](C)C(=O)OCC(C)(C)C)Oc2cccc3ccccc23)O1 |
9,408,019 | Cc1cc(C)n2nc(C(=O)OCc3nnc(-c4cccs4)o3)nc2n1 |
87,166,076 | CS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(N(C(=S)Nc4ccc(F)cc4)c4ccccc4)CC3)cn2)cc1 |
67,138,463 | [H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(C(=O)O)c(OC(C)C)c(C(C)(C)C)c1 |
141,317,773 | NC#CC#Cc1ccc(O)cc1 |
53,366,607 | Cn1c(=O)c2sccc2n(Cc2ccc(F)cc2)c1=O |
86,609,304 | Cc1cc(CNc2cc(C(=O)N(C)C)c3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3c2)n(C)n1 |
87,852,576 | CN(C(=O)O)c1ccc(Cl)cc1CC1(C)CO1 |
4,241,528 | Cn1nc(C(=O)NCC23CC4CC(CC(C4)C2)C3)c2ccccc2c1=O |
154,170,978 | O=C(O)CNOc1ccccn1 |
100,797,734 | CCOc1ccc(S(=O)(=O)N(CC(=O)NCCCNc2ccnc3cc(Cl)ccc23)Cc2ccccc2)cc1 |
92,259,582 | C[C@@H](O)[C@@H]1CC[C@H]2[C@H]3CCC(=O)[C@@](C)(CCC(=O)O)[C@@H]3CC[C@@]21C |
140,449,422 | COC1CCC(c2nnc(C(Br)(Br)Br)o2)CC1 |
167,187,798 | Cc1c(C(N)=O)nn(C)c1-c1ccc(F)c(OC2CN(C(=O)N3N=CCC3c3cc(F)cc(C#N)c3)C2)n1 |
350,035 | NC(=O)NN1CCCCC1 |
17,642,370 | COc1ccc(S(=O)(=O)N2CCc3cc(S(=O)(=O)N(C)C)ccc32)cc1C(=O)N1CCOCC1 |
125,555,855 | CCc1nnc(NC(=O)CSc2nnc(CN3CCOCC3)n2-c2ccc(Cl)cc2)s1 |
58,093,350 | Cn1c2c(c3ccc(-n4ccc(OCc5ccc(F)cc5F)cc4=O)cc31)CCCCC2 |
95,908,507 | CN(Cc1ncnn1C)C(=O)NC[C@H]1COc2ccccc2C1 |
67,451,303 | CCCCCc1ccc(-c2ccc(B(O)O)cc2)s1 |
145,565,445 | C=C(Nc1ccc(-c2cc3c(cc2C)OC(F)(F)O3)c(F)c1)c1c(C)cccc1F.CC |
89,291,094 | Nc1c(/N=N/c2ccc3c(S(=O)(=O)O)cccc3c2SOOO)c(SOOO)cc2cc(S(=O)(=O)O)c(NNc3cc(Nc4nc(Cl)nc(N5CC[N+]([O-])(CCNc6nc(Cl)nc(Nc7ccc8c(O)c(/N=N/c9ccc(S(=O)(=O)O)cc9S(=O)(=O)O)c(S(=O)(=O)O)cc8c7)n6)CC5)n4)ccc3S(=O)(=O)O)c(O)c12 |
22,520,385 | Cc1ccc(NC(=O)Cn2ccn(-c3ccc(C)c(C)c3)c(=O)c2=O)cc1 |
129,721,952 | [Co+2].[O-][Cl+][O-].[O-][Cl+][O-] |
58,016,312 | CC(C)(C)/[N+]([O-])=C\c1cc2cc(C(=O)NC(CS)C(=O)O)ccc2cn1 |
140,015,138 | N#CNC1=NCC2(CN1CS1(Cl)C=CN=C1)OCCO2 |
92,484,316 | CC(C)c1noc(-c2ccc(NC[C@H]3CCCO3)c([N+](=O)[O-])c2)n1 |
124,438,883 | O=c1/c(=C\c2cccc(O)c2)sc2n1[C@H](c1ccccc1)C1=C(N=2)c2ccccc2CC1 |
140,286,694 | CCCCOc1c(C(=O)Oc2ccccc2C)cc(OCCCC)c2c(C)cccc12 |
71,441,048 | CCCOc1cc(O)c(C(C)=O)cc1Br |
139,688,301 | C=C(CC)C(=O)c1cc(-c2ccccc2)on1 |
41,697,838 | CCn1nnc2cc(C(=O)OCC(=O)Nc3cc(Cl)ccc3Cl)ccc21 |
142,985,863 | CC.Cc1cn([C@@H]2CC[C@H](COI)O2)c(=O)[nH]c1=O |
155,554,491 | Cc1cccc(N(C(=O)c2c(C)noc2C)C(C(=O)NC2CCCCC2)c2cccnc2)c1C |
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