CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
158,184,935 | COC(=O)[C@H]1O[C@@H](Oc2ccc(C=O)cc2[N+](=O)[O-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.COC(=O)[C@H]1O[C@@H](Oc2ccc(CO)cc2[N+](=O)[O-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.[B] |
95,585,409 | CC(C)(C)c1ncc(NC(=O)[C@H]2CCCN(C(=O)CCOc3ccccc3)C2)cn1 |
46,998,034 | Cc1nc2c(c(NCCCSc3nnc(C)s3)n1)CCNCC2 |
22,906,889 | CC1CSc2c(N3CCNCC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 |
24,971,059 | CC(=O)Nc1ccc(C)c(Nc2ncc(-c3cccnc3)[nH]2)c1 |
53,183,083 | Cc1ccc(NS(=O)(=O)c2cc(-c3[nH]ncc3C(=O)N3CCCC3)oc2C)cc1C |
166,170,185 | CC(C)C[C@H](NC(=O)C(=O)Nc1ccc(F)c(F)c1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COc1c(F)c(F)cc(F)c1F |
153,558,127 | NCc1ccc2c(c1)[N+]([O-])(c1ccc3ccccc3c1)C(C(=O)NC1CCC(N)CC1)C2 |
42,837,318 | COCCN(Cc1csc(COc2ccccc2OC)n1)C(=O)c1cccs1 |
154,406,626 | CC(C)N1[SiH2]CCC[SiH]1C |
157,233,351 | Cc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(CC(CO)CC(=O)O)c(C)c2)c(C)c1 |
158,717,465 | CCC1CC(C)C[N+](C)(C)C1.CCC1C[N+](C)(C)CC1CC.[Y].[Y] |
40,953,679 | COc1ccc([C@@H](C)NC(=O)Cc2ccccc2[N+](=O)[O-])cc1F |
121,370,161 | CCCCCCc1cc(C(=O)CCC(=O)c2cc(CCCCCC)c(/C=C/c3c(F)c(F)c(N=[N+]=[N-])c(F)c3F)s2)sc1/C=C/c1c(F)c(F)c(N=[N+]=[N-])c(F)c1F |
168,773,718 | COc1nc(NC2CCC(C(=O)N3CCCC3)CC2)nc2[nH]cc(-c3ccn4ncnc4c3)c12 |
100,671,630 | O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2cccc([N+](=O)[O-])c2)o1)Nc1ccccc1 |
155,144,003 | COc1cnccc1-c1cccc(C(C)NS(=O)(=O)c2cccc(C(F)(F)F)c2)c1 |
98,159,865 | CCSc1nnc2c(n1)O[C@H](c1ccc(-c3ccc(C)c(Cl)c3)o1)Nc1ccc(Br)cc1-2 |
51,441,292 | N[C@H]1Cc2c(Cl)cccc2[C@@H]1O |
140,080,029 | N#CCCOCC1CN(c2cc[nH]c(=S)c2C#N)CCN1 |
44,501,204 | C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O[C@@H]1CN(C)Cc1ccc(C(F)(F)F)cc1 |
89,099,392 | C[C@@H]1C2CCC(O2)[C@@H]1C(=O)N(C=O)[C@H](O)c1ccccc1 |
4,865,618 | Cc1ccc(OCc2ccc(C(=O)NCCCn3cc(Br)cn3)cc2)c(C)c1 |
139,465,670 | CCN(CC)C(=O)c1cc2cc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)ccc2[nH]1 |
142,613,067 | CN(C(=O)c1ccccc1N)C(C)(C)C#N |
157,496,154 | CC(=O)c1c(-c2cc(C)cc(C)c2)[nH]c2sc(C(C)(C)C(=O)N3C4CCC3CC4)cc12.CN1CCC(C(=O)N2CCS(=O)(=O)CC2)CC1 |
71,004,025 | Brc1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1N2c1ccc(-c2ccccc2)cc1 |
154,237,100 | C=CC1OCC(C)(C)C(C)O1 |
40,549,837 | Cc1ccc(C(=O)N/N=C\[C@H]2CC=CCC2)cc1C |
142,213,871 | COC(=O)CCCc1ccc(Oc2ccccn2)cc1C(=O)NC1(c2cccc3ccccc23)CC1 |
122,680,478 | C=C1C2=C(C)[C@@]3(O)C(=O)C(C(C)=O)=C(C)C[C@@]3(C)C[C@@]2(C)Cc2c(C(C)C)cc(CC(=O)CCC(C)(C)C)c(O)c21 |
145,977,625 | CCOC(=O)C1=C(CN2CCOCC2)NC(c2nccs2)=NC1c1ccc(F)cc1F |
70,425,457 | C[C@]12CC[C@@H]3c4c(cc(O)cc4OC4CCCC4)CC[C@H]3[C@@H]1CC[C@H]2O |
167,448,279 | O=C(NC1CCCC(F)(F)C1)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1 |
143,742,075 | CC.NC=O.OCCNc1ccc(-c2nc(N3CCOCC3)cc(C3(Sc4ccccc4)CC3)n2)cc1 |
161,223,432 | [H]/N=C(\N)c1ccc(/C=C(/NC(C)=O)C(=O)OC)c(OC[C@@H](CC(=O)OCC)NC(=O)c2ccc(C(=O)N(C)C)cc2)c1.[H]/N=C(\N)c1ccc(C(=O)N[C@@H](COc2cc(/C(N)=N/[H])ccc2/C=C(/NC(C)=O)C(=O)OC)CC(=O)OCC)cc1.[H]/N=C(\N)c1ccc(C(=O)N[C@@H](COc2cc(/C(N)=N/[H])ccc2CC(=O)C(=O)O)CC(=O)O)cc1.[H]/N=C(\N)c1ccc(CC(=O)C(=O)O)c(OC[C@@H](CC(=O)O)NC(=O)c2ccc(C(... |
88,488,368 | Cc1ccc(C2=c3ccccc3=C(c3c4ccccc4c(-c4ccc(-c5cccnc5-c5cccc6ccccc56)cc4)c4ccccc34)CC2)cc1 |
52,905,284 | COc1ccc(C2(CNC(=O)C[C@H]3NC(=O)c4ccccc4NC3=O)CCOCC2)cc1 |
70,903,319 | CCCCOc1cc(C#CC(CO)(CO)OC(C)=O)ccc1[C@@H]1C(CC[C@H](OC(C)=O)c2ccc(F)cc2)C(=O)N1c1ccc(CCCNS(C)(=O)=O)cc1 |
124,824,531 | CC(C)[C@H](NC(=O)[C@@H]1C[C@H]2C=C[C@H]1C21CC1)c1ccc2c(c1)OCCO2 |
166,916,327 | C/C=C\C(=C/N(C)C=O)n1ncc2cc(C3(Cc4ccccc4)CN(Sc4cnn(C)n4)CC3C)c(C)cc21 |
161,956,663 | CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CCS(=O)(=O)NCCCNC12CC3CC(CC(C3)C1)C2.COCCNC12CC3CC(CC(C3)C1)C2.CS(=O)(=O)NCCCNC12CC3CC(CC(C3)C1)C2.CS(=O)(=O)NCCCNC12CC3CC(CC(C3)C1)C2.O=S(=O)(CC12CC3CC(CC(C3)C1)C2)c1ccccc1.O=S(=O)(Cc1ccccc1)CC12CC3CC(CC(C3)C1)C2.O=S(=O... |
89,071,919 | C(=C/c1cccc2c(N3CCCc4ccccc43)cccc12)\c1ccc2c(c1)C1(Cc3ccccc3C1)c1cc(N3CCCc4ccccc43)ccc1-2 |
1,733,178 | C=CCOc1cc(/C=C2\N=C(c3ccc(C(C)(C)C)cc3)OC2=O)ccc1OC |
93,486,290 | C[C@@H]1CCCN(Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)C1 |
164,158,900 | C#C/C=C\c1c(C)n2c3cc4c(c5ccccc5n4-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c4c5ccccc5n(c5cccc1c52)c43 |
134,364,960 | Cc1cc(-c2cc(C#N)cc(C)n2)cc(C#N)n1 |
93,263,570 | CO[C@H]1C[C@H](C(=O)O)N(C(=O)c2ccc3cn[nH]c3c2)C1 |
159,476,867 | Cc1ccc(-c2ccnc(-c3ccccc3)c2)cc1.Cc1ccc(-c2ccnc(-c3ccccc3)c2)cc1.Cc1cccc(-c2ccccc2)n1.Cc1cnc(-c2ccccc2)cc1C.Cc1cnc(-c2ccccc2)cc1C.Cc1cnc(-c2ccccc2)cc1C.[Ir].[Ir].[Ir].[Ir].c1ccc(-c2ccnc(-c3ccccc3)c2)cc1.c1ccc(-c2ccnc(-c3ccccc3)c2)cc1 |
71,375,449 | C=CC1=CC(O)CCC2(COC(C)(C)OC2)C1 |
138,610,175 | Cc1c(F)c(Cl)cc(-c2ccnc3cc(CN4C(=O)CCC4=O)sc23)c1O[C@H]1CCCNC1 |
124,821,704 | Cn1cc(C(=O)N2CC3(C[C@H](OCc4cccnc4)CS3)C2)cn1 |
13,496,994 | CCCCCCc1ocnc1C(=O)OCC |
162,084,563 | CCOCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O.CCOCc1nc2c(NC(=O)[C@H](C)NC(=O)COCCOCC(COCCOCC(=O)N[C@@H](C)C(=O)Nc3nc4ccccc4c4c3nc(COCC)n4CC(C)(C)O)(COCCOCC(=O)N[C@@H](C)C(=O)Nc3nc4ccccc4c4c3nc(COCC)n4CC(C)(C)O)COCCOCC(=O)N[C@@H](C)C(=O)Nc3nc4ccccc4c4c3nc(COCC)n4CC(C)(C)O)nc3ccccc3c2n1CC(C)(C)O.C[C@H](NC(=O)COCCOCC(COCCOCCN[C@@H]... |
3,340,024 | Cc1cc(SCCOc2cccc(Br)c2)n2c(nc3ccccc32)c1C#N |
155,469,596 | Cc1ccc(Oc2cc(F)ccc2F)cc1 |
68,189,697 | CS(=O)(=O)CCNc1ccc(-c2nc(C3(C4CCC(c5cnc(N)nc5)CC4)CCC3)no2)cn1 |
89,042,926 | CC(O)CC(C)CCC(C)(C)CC(N)=O |
141,609,084 | CCCCCCCCCCCCCCCC(F)N(O)[C@@]1(O)[C@H](O)[C@@H](CO)O[C@@]1(O)n1cc(C(N)=O)c(=O)[nH]c1=O |
8,557,291 | COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)Nc1ccc(Cl)cc1Cl |
140,801,966 | CC1CCC2C(C1)CC1CC(C)CCC1C2C |
153,884,602 | C=CCCC(=O)C(O)C(=O)OC |
70,441,051 | CCCCC(NC(c1ccccc1)c1ccccc1)OP=O |
20,059,352 | C/C(=C/O)C(c1ccc(F)cc1)c1ccc(F)cc1 |
66,947,968 | CCCCC(=O)O[C@@H](C)CC(N)(Cc1ccc(OC(=O)OCC)c(OC(=O)OCC)c1)C(=O)O |
145,842,787 | C[C@@H]1[C@H](NC(=O)c2ccc(-c3cccc(-c4ccco4)c3)o2)C2CCN1CC2 |
97,427,565 | CO[C@H]1CCN(c2ccc(NC(=O)c3cccn(C)c3=O)cc2)C1 |
69,683,857 | COc1ccc2ncc(Cl)c([C@@H](O)CCC3(C(=O)O)CCN(CC#Cc4cc(F)cc(F)c4F)CC3)c2c1 |
13,320,057 | CCOC(=O)C(Cc1ccccc1)C(=O)OC(C)(C)C |
21,025,779 | C=CCN1C[C@H](C)N([C@H](c2cccc(O)c2)c2ccccc2C(=O)N(CC)CC)C[C@H]1C |
160,956,543 | C.C.CC(C)(C)[Si](C)(C)Cl.CC(C)(C)[Si](C)(C)OCC12CC(C(=O)O)(C1)C2.CC(C)(C)[Si](C)(C)OCC12CC(C(=O)c3ccccc3)(C1)C2.CC(C)(C)[Si](C)(C)OCC12CC(OC(=O)c3ccccc3)(C1)C2.CNOC.COC(=O)C12CC(C(=O)O)(C1)C2.COC(=O)C12CC(CO)(C1)C2.COC(=O)C12CC(CO[Si](C)(C)C(C)(C)C)(C1)C2.CON(C)C(=O)C12CC(CO[Si](C)(C)C(C)(C)C)(C1)C2.CPC.O=C(OC12CC(CO)(... |
1,733,443 | C=CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2CC)S/C1=N\c1ccccc1 |
100,162,436 | CCCC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NCCc1ccccc1 |
41,190,018 | C[C@H](Oc1ccccc1F)c1nnc(SCC(=O)NCc2ccc3c(c2)OCO3)o1 |
9,805,698 | O=C(CN1CCC(NS(=O)(=O)c2ccccc2)CC1)NCC(Cc1cccnc1)c1ccccc1 |
52,538,383 | NC(=O)C[C@H]1CCCCN1C(=O)c1ccc(C2SCCCS2)cc1 |
98,624,386 | COc1ccc(N2CCN3c4cc(OC)ccc4C[C@@H](C(=O)NCCc4cccs4)[C@H]3C2)cc1 |
151,514,602 | CCOC(=O)c1cn(C2CCN(C(=O)OC(C)(C)C)CC2)nc1Cl |
2,247,899 | CCOc1cc(/C=C2\NC(=S)N(c3ccc(OC)cc3)C2=O)ccc1OCc1cccc(F)c1 |
53,831,052 | CC(C)c1nsc(N=CN(C)C)c1C#N |
166,485,700 | O=C(OCC1CC1)c1ccnc2c(OCC3CC3)cccc12 |
126,306,179 | N#CCOc1c(Cl)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-] |
118,479,847 | N#Cc1ccc(COc2cccc(-c3ccc(-c4nc(SCC(=O)O)n[nH]4)o3)c2)cc1 |
130,331,909 | COc1cccc2c1OC(OC(=O)O)OC2(C1CCCCC1)C1CCCCC1 |
141,809,681 | CCC(=O)NC(C(=O)N1CCC2(C=Cc3ccccc32)CC1)c1ccc(NC(C)=O)cc1 |
131,783,595 | CCC(C)CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)C |
154,376,695 | COC(=O)CC(C)(N)c1ccsc1 |
11,947,432 | C[C@]1(O)CC(=O)[C@@H](C(=O)OCc2ccccc2)[C@H](c2ccc(O)cc2)[C@@H]1C(=O)OCc1ccccc1 |
20,433,047 | Cc1csc2ncc(-c3nn[nH]n3)c(=O)n12 |
22,203,296 | Cc1cc(C)c(S(=O)(=O)Nc2ccc(OC(F)(F)F)cc2)c(C)c1 |
118,627,761 | C=CC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4ccc5[nH]ccc5c4)c3c2)c1 |
89,190,327 | C=C/C=C/[C@@H](C)[C@@H](C)[C@@H](C(C)=O)N(C)C |
129,010,769 | Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cccc(NS(=O)(=O)C(C)C)c2)c1 |
51,880,818 | O=C(Nc1cc(Cl)ccc1F)[C@@H]1CC(=O)N(CCc2ccccc2)C1 |
59,978,202 | COc1ccc(S(=O)ON2CCC(NC(=O)c3ccccn3)CC2COO)cc1 |
141,923,718 | CCCN(CC)CCOc1ccc(Cc2c(-c3ccc(OCCCC(=O)O)cc3)sc3cc(O)ccc23)cc1 |
67,436,503 | Cc1cncc(-c2ccc3c(c2)C2(COC(N)=N2)c2ccccc2O3)c1 |
14,230,272 | O=C(NCCO)c1cnccn1 |
9,367,804 | CCOC(=O)c1cc(C(=O)N[C@@H](C)c2cc3ccccc3o2)cc([N+](=O)[O-])c1 |
164,516,147 | Cc1ccc(N(C)c2c(Cl)cc3nc(C)n(CCOc4ccc(Cl)cc4-c4cc(C)nc5c(C(=O)O)csc45)c(=O)c3c2C#N)cn1 |
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