CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
140,082,947 | CCCCc1cccc2ccc3c4ccccc4cc3c2c1 |
90,317,093 | [H]/N=C/C(=C\N)c1cnc(-c2nnc(N(C)C3CC(C)(C)NC(C)(C)C3)s2)c(F)c1 |
166,161,492 | Nc1nc(=O)n(-c2ccccc2Cl)c2cc(C3CC3)ccc12.OC1CCC1 |
17,507,816 | CC(C)n1ncc2cc(NC(=O)c3cccc(F)c3)cnc21 |
167,610,855 | C.CCCCNc1ncc2c(-c3ccc(F)cc3)nn(CC3CCC(C)CC3)c2n1.CCCCNc1ncc2c(-c3ccc(S(=O)(=O)N4CCCCC4)cc3)nn(C3CCC(O)CC3)c2n1 |
141,283,147 | CC(C)(C)CC[C@H]1C[C@H](c2cc(=O)[nH]o2)CCN1C(=O)O |
118,200,756 | Cn1cc(-c2cc3nccc(NS(=O)(=O)c4ccc(C(C)(C)C)cc4)n3n2)cn1 |
121,214,319 | CCn1[nH]c(-c2ccsc2)cc1=O |
20,945,036 | COc1ccc(NS(=O)(=O)c2c(C)[nH]c(C)c2C(=O)N2CCCC2)c(OC)c1 |
17,419,216 | Cc1nn(CCOc2ccc(S(=O)(=O)N(C)C)cc2)c(C)c1[N+](=O)[O-] |
170,001,717 | CC(C)c1ccc2nc(C(C)C)n(C(C)(C)O[P+](C)=O)c2c1 |
153,933,635 | Fc1ccc(Oc2cc(Br)cnc2N2C=CSC2)cc1 |
118,912,922 | COc1ccc(COC(=O)[C@H](Cc2cn(C(=O)OC(C)(C)C)c3ccccc23)NS(=O)(=O)Oc2ccc([N+](=O)[O-])cc2)c(OC)c1 |
163,239,642 | CCc1nc2ccc(-c3cnc(N4CCC(C(=O)NC5CN(C(=O)OC(C)(C)C)C5)CC4)nc3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1 |
95,577,783 | C[C@@]12CSCC(=O)N1[C@H](C(=O)N1CCOCC1)CS2 |
17,111,697 | CCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4cc(Cl)ccc4Cl)o3)cc2)CC1 |
126,576,988 | CC(C)CN(C)c1nc(C(C)C)cs1 |
126,039,692 | CCOC(=O)COc1cc(Br)c(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1OC |
162,392,984 | COC(=O)C[C@H]1O[C@@H](S[C@@H]2COC[C@H](n3cc(-c4cncnc4)nn3)[C@H]2O)[C@H](OC)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1OC(C)=O |
121,258,272 | C/C=C/CCC1CCC(C(F)(F)OC2CCC(F)C(F)C2)C(F)C1 |
45,975,476 | O=C(CCN(C(=O)c1csc(Nc2cc(Cl)ccc2Cl)n1)C1CC1)N1CCOCC1 |
40,052,625 | Cc1ccc(NC(=O)c2ccc(S(=O)(=O)Nc3ccncc3)cc2)cc1Cl |
144,710,760 | C=C(Nc1ccn(C(OC(CO)C(C)O)C(F)F)c(=O)n1)c1ccc2c(c1)OC(C)(C)C2 |
70,691,967 | C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1cnc2ccccc2n1 |
2,277,607 | Cc1cc(C)cc(OCCOc2ccc(/C=C3\SC(=S)N(c4ccccc4)C3=O)cc2)c1 |
143,987,339 | C#C.C#C.CCC.Cc1cccc(C)c1OCC(N)=O.O=C(CN1C(=O)NC(O)(O)C(O)(O)C1(O)O)N[C@H](C[C@H](O)CCc1ccccc1)C(O)(O)c1ccccc1 |
44,407,466 | C[C@]12CCC3c4ccc(O)cc4C(=O)CC3C1CCC2=O |
88,331,724 | N/C(=N\C(=O)O)n1cccn1 |
145,425,694 | Cc1ccc(S(=O)(=O)NC2CCCCC2)cc1-c1cnc2c(N)nc(Br)cn12 |
87,711,555 | Cn1ccnc1.N#CNC#N |
15,274,361 | C/C=C/COc1ccncc1I |
15,403,801 | Cc1ccc2c(c1)COP(Cl)O2 |
162,184,471 | CCc1nc(-n2nc(C)cc2NC(=O)c2ccccc2SC)[nH]c(=O)c1CC.COc1ccccc1C(=O)Nc1cc(C)nn1-c1ncc(C(C)C)c(=O)[nH]1.CSc1ccccc1C(=O)Nc1cc(C)nn1-c1ncc(C(C)C)c(=O)[nH]1.Cc1cc(NC(=O)c2ccccc2)n(-c2ncc(C(C)C)c(=O)[nH]2)n1.Cc1cc(NC(=O)c2ccccc2F)n(-c2ncc(C(C)C)c(=O)[nH]2)n1 |
17,104,219 | COc1ccc(O)c(NC(=S)NC(=O)c2cc3ccccc3c(Br)c2OC)c1 |
155,716,384 | CC1=CC(C(=O)N(C)C2(c3cccc(Br)c3)CC2)=C2CN(C(=O)OC(C)(C)C)C(C)CN2CC1 |
68,357,295 | COCOCCCS(=O)(=O)NCc1ccccc1 |
76,319,985 | NCCCCCCN1CCN(CCCCCCCOc2ccccc2)CC1 |
59,028,993 | CC(C)(C)OC(=O)NCCCC[C@@H](NCC(=O)c1ccccc1)C(=O)CBr |
39,203,093 | CC(=O)c1ccc(OC2CCN(C)CC2)cc1 |
118,644,863 | CC#CC(CC(=O)O)c1ccc(OCc2ccc3c(c2)-c2c(C)cc(OCCCS(C)(=O)=O)cc2CC3)cc1 |
125,145,083 | Cc1ccccc1CNC(=O)C(=O)N[C@H]1CCCC[C@@H]1C |
5,904,030 | CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N\NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1 |
59,629,931 | C=C(C)C(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OC(=O)C(=C)C)cc3)c(CC)c2)cc1 |
163,456,206 | COC(=O)CCC1(c2cccs2)CC=C2CC3C=C4Cc5cc6c7c8c9c%10c%11c(c4c5c7%10)C3c3c2c2c4c5c(cc7c(c5c9c4c3%11)C8C(C=7)C6)C1C2 |
153,268,102 | OCCNc1ccnc(Cc2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)c1 |
87,641,632 | C[C@H](CNC(=O)c1cc2cc(OC3CCN(C4CC4)CC3)ccc2o1)Oc1ccc(C(=S)NO)cc1 |
167,238,725 | OCC1=C(Cl)C(CO)CCC1 |
70,374,261 | CC(=O)N(CC1CCCCN1)c1cc(OCC(=O)NC(C)C)ccc1OCC(F)(F)F |
88,318,251 | C#CC(C(=O)O)(c1ccccc1)C(c1ccccc1)c1cccc(/N=C/NN)c1 |
26,478,201 | O=C(c1ccc(Cl)cc1)[C@@H]1Oc2ccc(Br)cc2[C@H]2CC(c3ccccc3)=NN21 |
161,844,568 | CC#N.CCC(I)(I)I.COc1ccc2nc(Br)sc2c1.COc1ccc2nc(N)sc2c1.[CH]CC.[V] |
97,078,565 | O=C(Nc1ccc(CN2CCOCC2)cn1)[C@H]1CC(=O)N(C2CCCCCC2)C1 |
122,613,898 | COCCn1nc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CC[C@H](C)C[C@@H](C)[C@H](N(C(=O)O)C(C)(C)C(F)(F)F)C(=O)N3C2)c2ccccc2c1=O |
68,479,623 | CN1C(=O)C(Cc2ccccc2)N(C)C(=O)/C1=C/c1c(C#N)ccc(F)c1F |
58,290,323 | CC(C)c1cccc(C(=O)O)c1OC(F)F |
161,523,705 | CC1(C)c2cc(-c3cc4ccccc4c4ccccc34)ccc2-c2ccc(N(c3ccccc3)c3ccc(-c4ccccc4)c4ccccc34)cc21.CC1(C)c2cc(-c3ccc4ccccc4c3)ccc2-c2ccc(N(c3ccccc3)c3ccc(-c4ccccc4)c4ccccc34)cc21.CC1(C)c2cc(-c3cccc4ccccc34)ccc2-c2ccc(N(c3ccccc3)c3ccc(-c4ccccc4)c4ccccc34)cc21 |
142,194,230 | O=C(O)[C@@H](O)Cc1ccc(OCCCOc2ccc(-c3ccccc3)cc2)c(-c2ccccc2O)c1 |
97,171,220 | CC(C)(C)OC(=O)N1CC[C@H](CNc2nc3ccccc3[nH]2)C1 |
606,292 | Cc1nnc(SCc2nc(N)nc(N3CCOCC3)n2)s1 |
88,797,075 | CCOC(=O)C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(C)=O)CSC12)n1cccc1C=O |
135,170,611 | CCC(C)(CC)c1cc(C)no1 |
22,766,613 | CC(C)(C)c1cc(C(=O)OCCOCCO)cc(C(C)(C)C)c1O |
4,216,295 | O=C(Nc1ccccc1Cl)c1ccc(F)c(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1 |
155,648,156 | COP(=O)(C=CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC |
88,265,524 | C/C(=N\CCN)C(=O)O |
129,551,849 | Cc1nc(CN2CC[C@]3(CN(C(=O)C4CC(F)(F)C4)C[C@@H]3c3cn(C(C)C)cn3)C2=O)cs1 |
170,250,239 | CC1CC=Cc2oc3cc(-c4cccc5oc6ccccc6c45)cc(C4=NC(c5cccc6c5sc5ccccc56)NC(c5ccc6ccccc6c5)=N4)c3c21 |
164,594,486 | C=CN1C=C(c2c(F)ccc(NS(=O)(=O)c3cc(Cl)cnc3NC)c2F)C=C/C1=C(/C)c1cn[nH]n1 |
140,524,665 | C=C(C)C(C(C)=O)c1ccccc1 |
70,123,401 | CC(=O)C(O)[C@H]1O[C@@](O)(C(C)=O)[C@@H](F)[C@](O)(C(C)=O)[C@]1(O)C(C)=O |
92,653,120 | CCOc1cc2c(cc1OCC)[C@@H](C(=O)O)[C@H](c1cccc(OC)c1OC)N(C)C2=O |
166,904,356 | CC1(C)c2ccccc2-c2ccc(C3C=CC=C(c4cccc(C5=NC(c6ccccc6)N=C(C6=CC=CCC6)N5)c4)C3)cc21 |
137,058,719 | CC1CCN(C(=O)CSc2nnc(-c3cc(Br)ccc3O)n2-c2ccccc2)CC1 |
159,280,237 | CC(C)(C)OC(=O)N1CCC[C@@H]1COc1ccc(N2C(=O)c3ccccc3C2=O)cc1.Cc1ccc(S(=O)(=O)OC[C@H]2CCCN2C(=O)OC(C)(C)C)cc1.O=C1c2ccccc2C(=O)N1c1ccc(O)cc1.O=C1c2ccccc2C(=O)N1c1ccc(OC[C@H]2CCCN2)cc1 |
88,610,383 | CCCC(C)(C)[Si](C)(C)OCC/C=C(\C)F |
71,326,474 | O=[N+]([O-])c1ccc(CS(=O)(=O)Oc2ccccc2)c(Cl)c1 |
156,645,676 | FC(F)(F)COc1ncnc2ccncc12 |
1,218,839 | COc1ccc(C(=O)COC(=O)c2ccc(NC(=O)CCCC(=O)O)cc2)cc1 |
122,493,362 | COC(=O)c1cnc(SI)n1C |
25,701,664 | Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN(C)Cc1cccc(F)c1 |
165,143,880 | OCc1cc(F)c(CNC2CC(Oc3ccc(F)c(C(F)(F)F)c3)C2)c2ccncc12 |
2,223,999 | COc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccc(F)cc2)cc1OC |
95,841,347 | CNc1nccnc1[C@H]1CCCN1C(C)=O |
11,649,962 | CN(CCCNC(=O)[C@H](CC1CCCC1)NC(=O)c1cc2ccccc2s1)S(=O)(=O)c1ccc(F)cc1Cl |
160,586,058 | CC(C)(C)NC(=O)CON=C(C(C)(C)C)C(C)(C)C.CC(C)(C)SC1CC(=O)N(C(C)(C)C)C1=O.CC(C)(C)SSC(C)(C)C.CC(C)SCC(=O)C(C)(C)C |
90,406,307 | Cc1cccc(N[C@H]2CN(S(=O)(=O)c3cn(C)cn3)C[C@@H]2C2CCOC2)c1 |
40,331,400 | O=C(Cc1csc(Cc2ccccc2)n1)Nc1ccc([N+](=O)[O-])cc1 |
58,793,299 | CCn1c2ccccc2c2cc(-c3ccc(-c4ccc5c(c4)C4(Cc6ccc(-c7ccccn7)cc6C4)c4cc(-c6ccc(-c7ccc8c(c7)c7ccccc7n8CC)cc6)ccc4-5)cc3)ccc21.[Ir].c1ccc(-c2ccccn2)cc1 |
145,616,190 | C=CCN(CCCC)C(=O)O |
161,177,048 | C.C.C.C.C.C.CC(=O)C=C(C)O.CC1(C)c2ccccc2-c2nccc3cccc1c23.Cc1cccc(-c2cccc3c2-c2n(C)c(-c4c(C)cccc4C)c[n+]2C3)c1.[Ir].c1ccc2c(c1)C[n+]1c-2n(-c2cccc3ccccc23)c2ccccc21.c1ccc2c(c1)C[n+]1ccccc1-2.c1ccc2c(c1)C[n+]1ccn(-c3cccc4ccccc34)c1-2 |
2,963,673 | O=C1CC(c2cccc(F)c2)SC(N(c2ccccc2)c2ccccc2)=N1 |
10,240,953 | CCN(CC)C(=S)OC |
134,310,848 | CNC1C=C(c2ccccc2F)c2ccccc21 |
7,108,137 | O=C1[C@H]2[C@@H](C(=O)N1c1cccc([N+](=O)[O-])c1)C1(O[C@H]2c2ccc(Cl)cc2)C(=O)c2ccccc2C1=O |
164,179,410 | CC1=C2C=CC(C)(C)N2CN1c1ccccc1C.CC1=C2C=CC(C)(C3CCCC3)N2CN1c1ccccc1C.CC1=C2C=CC(C)(C3CCCCC3)N2CN1c1ccccc1C.CC1=C2C=CC(C)(c3ccccc3)N2CN1c1ccccc1C.CC1=C2C=CC(C)N2CN1c1ccccc1C |
132,045,074 | CNCC(O)COc1cccc(-c2nc(NC3CCN(C(=O)O)CC3)c(C)c(-c3c(C)noc3C)n2)c1 |
69,791,853 | CNC(=O)c1cc(COC(N)=O)ccc1-c1c(C)[nH]c(=O)c(Br)c1OCc1ccc(F)cc1F |
117,706,955 | CC(Br)C(=O)C1C=CC=CC1 |
156,010,511 | CC(C)N1CCN(c2cc(Nc3cc(Oc4cn(C5CC5)nc4C4CCOCC4)ccn3)ccn2)CC1 |
88,451,368 | C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C/[C@@H](O)CC4CC4)CC[C@@H]23)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C |
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