CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
143,992,140 | CS(O)(O)CCCN |
139,546,089 | CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-n2ccnc2CO)cc1)c1cc(OCC#Cc2ccc(OC3CC(Oc4cc(N5C6CCC5CN(c5cc(-c7ccccc7O)nnc5N)C6)ccn4)C3)cn2)no1 |
39,034,957 | COc1ccc(N2C[C@H](C(=O)NCC(=O)N3CCN(Cc4ccccc4)CC3)CC2=O)cc1 |
143,807,087 | C/C=C/CCCCC1(OC)CCC1.CC.CC |
156,106,340 | C=C(CC)CC#Cc1cccc(Oc2nn[nH]c2C(=O)O)c1 |
142,298,313 | CCC(=O)N(CCOc1c(F)c(F)cc(F)c1F)CC(=O)Oc1c(F)c(F)cc(F)c1F |
7,179,278 | O=C(NC[C@H](c1cccs1)N1CCc2ccccc21)C1CCCC1 |
141,690,153 | [C-]#[N+]c1ccccc1-c1ccc2c(c1)c1ccccc1n2-c1cc(-c2ccc(C#N)c(-n3c4ccccc4c4cc(-c5ccccc5C#N)ccc43)c2)ccc1C#N |
156,452,592 | Cc1c(-c2ccc(OCC(F)F)cn2)nc2n1C=CC(C(F)(F)F)CC=C2 |
69,163,179 | CCOC(=O)C(=O)C1COC(=O)c2ccc(I)cc21 |
169,120,699 | Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(N3CC(COC4CCNCC4F)C3)c21 |
142,736,995 | COCCOCCOc1nc(Nc2ccc3[se]c(C(=O)O)cc3c2)cc(-c2ccc(OC)nc2)n1 |
124,793,828 | CC1=CCC[C@H](C)[C@H]1CN1CC[C@@]2(COCc3cnc(NCc4ccccc4)nc32)C1 |
142,641,383 | CN1CCN=C1c1cc(SC(C)(C)C(N)C(=O)O)ccc1Oc1c(F)cnc(Oc2cc(C#N)ccc2O)c1F |
141,492,246 | CNC.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCC(F)(F)F |
58,761,843 | NC(=O)c1c(Cl)c(-c2ccccc2)n2c1CN(C(=O)Nc1cccc(C(=O)O)c1)CC2 |
126,280,500 | COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cc(Br)c(Sc5nccc(C)n5)o4)c(=O)n32)c1 |
167,185,215 | COC1(c2cc3c(NCc4cccc(C(F)F)c4F)ccnc3cc2C)CCN(C(C)=O)CC1 |
156,324,791 | [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)O |
169,779,673 | O=C(Nc1c[nH]c2cc(F)ccc12)N1CCN(c2ccccc2)CC1 |
147,498,252 | Nc1nccc2cc(N[C@H]3C(=O)NCc4cc(ccc4S(=O)(=O)c4ccccc4)NC(=O)CCCc4ccc3cc4)ccc12 |
154,527,017 | [CH].[U+2].[U].[c-]1cc[c-]cc1 |
26,883,600 | COc1ccc(NC(=O)CN(C)C(=O)[C@@H](CCSC)N2C(=O)c3ccccc3C2=O)cc1 |
118,655,636 | C=C1c2cccc(O)c2C(O)=C2C(=O)C3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12 |
132,175,835 | CC(C)c1ccc(OC(Oc2ccc(C(C)(C)C)cc2C(C)(C)C)Oc2ccc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1 |
70,619,912 | CCCCC(C)CC=C(O)[C@H]1[C@H](CC(=O)O)[C@H](O)C[C@@H]1OC(=O)c1ccccc1 |
141,142,567 | CCOc1cccc(OCOC)c1-c1ccccc1OCOC |
6,504,281 | [H]/N=C1C(=C/c2ccc(-c3ccccc3Cl)o2)/C(=O)N=C2SC(CC)=NN2/1 |
69,380,002 | CCOC(=O)OC1CN(C(c2ccccc2)c2ccccc2)CCN1C(=O)CC1c2ccccc2-c2ccccc21 |
137,471,691 | Clc1ccc2oc3c(c2c1)c1ccc(N(c2ccccc2)c2cccc4c2sc2ccccc24)cc1n3-c1ccccc1 |
67,394,697 | Cn1c(=O)c(CN(CCN2CCNCC2)C(=O)C2CCCCC2)cc2ccccc21 |
88,408,247 | O=C(O)C(=C(/C1=C/CCCCCCCCCC1)/C1=C/CCCCCCCCCC1)/C1=C/CCCCCCCCCC1 |
68,394,597 | CNC1CC(CS(=O)(=O)c2cccc(C(F)(F)F)c2)C1 |
124,125,742 | CN(C)c1ccc(-c2nc(-c3cnn4ccccc34)nc(N[C@@H]3CCCN(C(=O)CO)C3)c2F)cn1 |
100,501,027 | Cc1ccc(Cl)cc1N(CC(=O)N(Cc1cccc(Cl)c1)[C@@H](Cc1ccccc1)C(=O)NC1CCCC1)S(C)(=O)=O |
11,608,994 | c1ccc(CCCN2CC(c3cccc4[nH]ncc34)C2)cc1 |
51,933,089 | O=C(N[C@@H]1CCS(=O)(=O)C1)[C@@H]1CS[C@H](Cc2ccccc2F)C(=O)N1 |
166,474,293 | CN1C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H]1C(=O)O |
91,696,156 | CC(Cc1ccc(C(C)(C)C)cc1)N(C)C |
149,578,958 | CCOc1cc2c(cc1C(=O)Nc1cc(F)cc(Cl)c1)nc(Cc1c(F)ccc(CNC(=O)C(C)(C)C)c1F)n2C |
77,098,343 | CCc1nccc(CN(C)CCC2CCOCC2)n1 |
161,308,690 | c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5ccccc5c5ccc6c7ccccc7n(-c7ccccc7)c6c54)c3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(C3(c4ccccc4)c4ccccc4-c4ccc(-c5cccc6c5oc5ccccc56)cc43)n2)cc1.c1ccc([Si](c2ccccc2)(c2ccccc2)c2ccc3cc(-c4ccc5oc6cccnc6c5n4)ccc3c2)cc1 |
155,758,819 | OC1Nc2ccc(Br)cc2N1 |
54,511,830 | CCCCCC(C(=O)O)n1c(=O)c(=O)[nH]c2cc(Br)ccc21 |
124,389,895 | CO[C@@H]1[C@H](C(=O)O)[C@@H]1c1ccccc1 |
155,230,817 | COc1ccc(-c2nnc(Nc3cc(OC(C)C)ccn3)o2)nc1 |
143,926,309 | Cc1cc2cncnc2cn1.Cc1ccc2ncncc2n1.Cc1cnc2ncncc2n1 |
141,485,745 | CCOC(=O)c1[nH]ccc1NCc1ccccc1C1OC=CO1 |
59,428,607 | CCCC1CCN(c2ccc(C)cc2)CC1 |
4,686,194 | Cc1ccc(C(C)C)c(OCC(=O)Nc2ccc(-c3nn4cnnc4s3)cc2)c1 |
164,164,186 | COCC1(F)[C@@H](OC)CC[C@@H]1OC.COCC1=CCC[C@@H]1OC.COC[C@@]1(O)[C@@H](OC)CC[C@@H]1O.COC[C@@]1(O)[C@H](O)CC[C@@H]1OC.I[V]I.[V] |
140,682,711 | CCCC(=O)NC1CCC(Oc2ccncc2)(c2nc3ccccc3c(=O)[nH]2)CC1 |
4,777,295 | CCn1ncc(NC(=S)NNC(=O)CCn2ccc(C)n2)c1C |
100,201,025 | CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)Cc1cc(C)cc(C)c1 |
132,046,203 | CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCN(CCOCCOCCOCCNCCCCNC(=O)COc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)C1 |
86,650,572 | C#CCCCN(C(=O)C(=O)O)C(C)(C)C |
87,868,522 | NC[C@H](C(=O)Nc1ccc(N2CCOCC2=O)cc1F)N(CC(F)F)C1CCC1 |
167,373,368 | Cc1cc2c3c(c1)N(c1cccc4c1-c1ccccc1S4(c1ccccc1)c1ccccc1)c1c(sc4ccc(C(C)(C)C)cc14)B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C |
84,655,072 | Cc1c(Cl)cc(F)cc1CO |
100,599,569 | CCOC(=O)c1cccc(NC(=S)NCCSCc2ccc(Cl)c(Cl)c2)c1 |
141,256,282 | O=C1OOC(=O)C(O)C(O)(C(=O)O)OC(=O)C(O)C1O |
97,188,319 | O=C([C@@H]1CCCN(Cc2ccco2)C1)N1CCN(Cc2ccncc2)CC1 |
160,723,938 | CCc1nc(CC)c(Oc2cnc(C)nc2N)s1 |
1,919,064 | CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@@H](c2ccco2)C(C#N)=C(SCC(=O)Nc2cccc(C)c2C)N1 |
159,928,257 | Cc1ccc(C)c(-c2nc(-c3c(C)ccc(C(=O)O)c3C)no2)c1F |
89,794,426 | NC1(c2ncc(Cc3cc(Cl)cc(Cl)c3)[nH]2)Cc2ccccc2C1 |
92,190,325 | C[C@@H](c1cccs1)N(Cc1ccco1)C(=S)Nc1ccccc1F |
13,895,895 | C=C(C)CC(O)CCO |
170,649,095 | CC(=O)c1ccc(-c2ccc3[nH]nc(-c4cn(-c5ccc6c(c5)CNCC6)nn4)c3c2)s1 |
140,705,112 | [C-]#[N+]c1c(C#N)cc(C#N)c([N+]#[C-])c1C |
426,592 | N/C(CS)=N/C1CCCCC1 |
88,116,164 | COC(=O)[C@@H](N)CC[C@@H](O)CN |
24,260,488 | Cc1cc(C(C)CCN)ccc1F |
121,354,768 | CSCC(CC(=O)O)NC(C)C |
59,319,826 | O=C(CF)OCO |
2,425,043 | COc1ccccc1-c1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)n1CCc1ccccc1 |
163,648,587 | Cc1ncc(C)n2nc(C3CC3c3cn4cc(F)c(I)cc4n3)nc12 |
135,136,335 | COC(=O)Nc1cccc(-c2nc(SCc3ccccn3)n[nH]2)c1 |
4,388,614 | CCN(C(=O)CN1C(=S)NC(C)(C)CC1C)c1ccc(C)c(C)c1 |
158,387,988 | C=CC(=O)OCCCC(=O)NCCCOCCOCCCNC(=O)C(C)(C)CC.CCC(C)(C)C(=O)NCCCOCCOCCCN.CCC(C)(C)C(=O)OCCOC.CCC(C)c1ccc(C(C)CC)cc1.CCC(CC(CC(CC(CC(C)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1 |
117,600,729 | CCOC(=O)/C=C(/c1cc(Cl)cc(Br)c1)c1ncc(C)s1 |
98,081,250 | O=C1[C@@H]2[C@H](C(=O)N1/N=C\c1cccc(OCc3ccccc3Cl)c1)[C@H]1C=C[C@H]2CC1 |
140,985,548 | [H]/N=C/C(=S)Oc1cccc2sc(=S)[nH]c12 |
57,006,611 | c1cnc2c(c1)NSN2 |
10,411,188 | CCc1cc(C2=N[C@@H](C)[C@](c3ccc(F)cc3)(c3ccc(F)nc3)N2)cn(C(F)F)c1=O |
71,328,478 | C=C(C(=O)OC)P(=O)(O)O |
141,200,025 | C=CCC(CCOCCC)c1ccccc1 |
145,853,055 | CC(C)(C)OC(=O)CN(CCN(CC(=O)OC(C)(C)C)C[C@H](COPOCCC#N)N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C.[Ni].[Pr].[Pr] |
67,970,040 | CCS(=O)(=O)N(Cc1ccc(OC)cc1)c1ccc(Cl)c(N)c1F |
103,518 | CCOP(=O)(OCC)C(CCN(CC)CC)c1ccccc1 |
159,729,613 | C=C1C=CN(C2OC(C3CC3P(=C)(O)O)C(C)C2C)C(=O)N1.C=P(O)(O)C1CC1C1OC(n2cc(C)c(N)nc2=O)C(C)C1C.C=P(O)(O)C1CC1C1OC(n2ccc(C)nc2=O)C(C)C1C.C=P(O)(O)C1CC1C1OC(n2cnc3c(=O)[nH]c(C)nc32)C(C)C1C.C=P(O)(O)C1CC1C1OC(n2cnc3c(C)ncnc32)C(C)C1C |
69,258,046 | C=CC(=O)CCc1ccccc1-c1cc(C(=O)c2ccc(OC)cc2O)c(O)cc1OC |
143,688,400 | CC.CCc1ccc(-c2ccccc2)cc1.c1ccc(-c2ccc3ccccc3c2)cc1 |
141,973,028 | CN(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)C(c1ccccc1)N1CCN(C2NCCN2C)CC1 |
92,291,343 | COc1cccc(C2=N[C@H](c3ccc(F)cc3)N[C@@H](c3ccc(OC)cc3O)C2)c1 |
20,244,737 | Cc1c(NNC2=NCCS2)cccc1C(F)(F)F |
10,413,074 | CN1CCN(c2cc(Nc3cc(Cl)[nH]n3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)CC1 |
117,847,430 | COc1cc(CN2CCC(N(C)C(=O)n3cnc(-c4ccc(OS(N)(=O)=O)cc4)c3)CC2)ccc1F |
22,621,074 | CN(c1cc(I)ccc1C(=O)CC(=O)C1CC1)S(C)(=O)=O |
140,687,808 | CC(C)(C)c1cc2ccccc2c2nc3cc4c(cc3n12)C(C)(C)C(C)(C)C4(C)C.CC(C)(C)c1nc2ccccc2c2nc3cc4c(cc3n12)C(C)(C)CC4(C)C.[Ir] |
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