CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
88,309,969 | COc1ccc(S(=O)(=O)[C@H](CN(O)C(C(N)=O)C(C)C)C(=O)N2CCNCC2)cc1 |
145,473,924 | [H]/N=C(/c1ccccc1/C(Cc1ccnc(C)c1)=N/[H])N1CCN(c2ccccn2)CC1 |
171,354,587 | C[C@H]1[C@H](NC(=O)COCc2ccc(C(=O)/C=C/c3c(Cl)cccc3Cl)cc2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3 |
23,161,256 | O=C(O)C1=Cc2ccccc2C1(C(=O)O)c1ccccc1 |
82,299,801 | O=C(O)c1c(-c2ccc(F)cc2)nc2ncccn12 |
12,277,007 | CCCCCCCCCCCCCCCC(O)C(N)C(=O)OCC |
124,725,573 | CN[C@@H]1CC(C)(C)OC1=O |
14,820,113 | CCc1cc(C(C)=O)c(O)cc1OCCCCc1nn[nH]n1 |
165,400,017 | CC.CCN1CCC(NC)C1 |
2,404,555 | COc1cc(OC)c(OC)cc1/C=C1/CCCCC/C(=C\c2cc(OC)c(OC)cc2OC)C1=O |
18,943,509 | CC(C)N1CCc2ccc(N3CCN(c4ccc(CCC(=O)O)cc4)C3=O)cc2CC1 |
137,631,734 | COc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)C(c1cccs1)C1=C(COC1=O)N3 |
149,203,299 | Cc1ccc(S(C)(O)C[C@H](C)C23CC4CC(CC(C4)C2)C3)cc1 |
68,522,900 | CC(N)c1ccccc1-c1noc(CCC2CCCC2)n1 |
124,951,233 | Cc1cc(C(=O)N2CC[C@](O)(CN(C)Cc3ccc(F)cc3)C2)nc(C2(C)CCN(C)CC2)n1 |
129,328,709 | Cc1nc2c(s1)CCC[C@@H]2CNC(=O)Nc1ccc(F)cn1 |
137,100,460 | CNc1nn2c(c1S(=O)(=O)c1cccc(F)c1)NC(C)(CCN)C=C2C |
126,398,609 | CCOc1cc2c(cc1/C=C(/C#N)c1cccc(F)c1)OCO2 |
156,632,907 | [O-][S+]1CC=C(Cl)c2cc3ccccc3cc21 |
74,234,014 | CS(=O)(=O)N1CCCN(C(=O)c2cc(C3CC3)[nH]n2)CC1 |
140,755,735 | Cc1cc2ccccc2n1-c1nc(NCc2cccc(B(O)O)c2)nc(N(C)C)n1 |
154,261,298 | O=NC1CCNc2ccccc2S1 |
121,426,850 | Cc1c(CCC(=O)OC(C)(C)C)cccc1NC(=O)C(c1ccc(Br)c(Cl)c1)C1CCCC1 |
68,658,028 | Cn1ccc2cc(-c3ccc4oc(N5Cc6cccnc6C5)nc4c3)ccc21 |
26,138,865 | COCCN1C(=O)N(C)C(=O)C12CCN(C[C@@H]1CC=CCC1)CC2 |
124,283,531 | O=[N+]([O-])c1ccc(Cl)cc1Nc1cc(-c2cccc(OC(F)(F)F)c2)nc(NCCO)n1 |
104,083,713 | O=C(O)c1cnn(C2CCCC2)c1Br |
168,842,537 | c1ccc([Si](c2ccccc2)(c2ccccc2)c2cccc(-n3c4ccccc4c4c3ccc3c5ccccc5n(-c5cc(-c6ccc([Si](c7ccccc7)(c7ccccc7)c7ccc8oc9ccccc9c8c7)cc6)nc(-c6ccc([Si](c7ccccc7)(c7ccccc7)c7ccc8oc9ccccc9c8c7)cc6)n5)c34)c2)cc1 |
169,173,287 | [H]/N=C(\N)c1c(C)cc(Cl)[nH]c1=O |
91,561,550 | CCCCCCCC(OC(=O)C(S)c1ccccc1)OC(=O)C(S)c1ccccc1 |
8,355,257 | CNC(=O)[C@H]1CN(CC(=O)Nc2ccc(C(C)=O)cc2)c2ccccc2O1 |
118,125,634 | COC(=O)c1nc(C(F)F)c(F)c(N)c1Cl |
142,820,288 | C=C/C(=C\C=C(/CC)S(=O)(=O)O)Nc1nc(F)nc(F)c1Cl |
54,573,363 | CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C(C)(C)C(=O)CC(=O)[C@]4(C)[C@H]3CC[C@]12C |
160,877,710 | CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCCO.CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCCOC1CCOP(=O)(NCCCl)N1CCCl.CC1CCOP(=O)(NCCCl)N1CCCl |
95,211,136 | O=C1N(Cc2ccccc2F)CCC[C@]1(O)CNCCC1(O)CCCC1 |
134,802,617 | CNC(=O)c1cc(C2CC2)nc2onc(C3CCN(C(=O)COC)C3)c12 |
90,278,808 | CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NC2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NCCn3ccc(NC(=O)C4CCC(C(C)(C)C)CC4)nc3=O)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O |
130,263,027 | CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)-c3ccccc3-c3ccccc3C43c4ccccc4-c4ccccc43)cc21 |
89,068,523 | CCOC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(CCCN2CCNCC2)[C@@H]1c1ccc(N)cc1 |
517,092 | CC.Oc1ccc(O)c(-c2ccccc2)c1 |
89,065,407 | O=Cc1ncn2c1[C@@H]1CCCN1C(=O)c1cc(Br)ccc1-2 |
30,824,104 | C[C@H](Sc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1)c1ccc(F)cc1 |
153,460,842 | CCC(C)(C)C(=O)/C=C(\O)C(C)(C)CC.[Ir].c1ccc(Oc2nccc3c(C4CC5CCC4C5)cccc23)cc1 |
11,119,207 | N#[N+]c1ccc(S(=O)(=O)c2ccc([N+]#N)cc2)cc1 |
25,377,170 | COCCN(Cc1nc(-c2ccc(Cl)cc2)no1)C(C)C |
32,905,244 | O=C(c1cccs1)N1CCN(C(=O)c2c(F)cccc2Cl)CC1 |
166,924,443 | C=C(CC1CCOCC1)Nc1ccc(-c2ccc(N3CCN(C)CC3)c(Nc3ncnc(Cl)c3N)c2F)cc1 |
141,505,237 | CC1=CC(=O)C(C(=O)/C=C/c2csc3ccccc23)C(=O)O1 |
168,257,545 | C#CCC.C=CC(C)=O.CCCCN1CC(C)COc2cc3ncnc(Nc4ccc(OC5=CCNC=C5)c(C)c4)c3cc21.[H]/N=C/C |
145,727,273 | C[Si](C)[C@]1(n2cnc3c(N(Cc4ccccc4)C(=O)OC(C)(C)C)ncnc32)C[C@@](O)(C(C)(C)C)[C@@H](COC(C)(C)C)O1 |
95,070,711 | Cc1cccc(NC(=O)N2CCC[C@@H]2c2nnc(C(=O)Nc3ccc(F)cc3)s2)c1 |
71,746,418 | CCN1CCC[C@H]1COc1cncc([C@H]2C[C@@H]2CCOC)c1 |
129,435,870 | COc1ccccc1CN1C(=O)[C@H]2[C@H](C(=O)Nc3cccc(C)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1C |
2,083,909 | COc1ccc(CCNC(=O)COc2cc(C)ccc2Cl)cc1OC |
126,559,681 | CC1CCC([C@@H](C)OC=O)[C@H]1COC=O |
88,478,828 | Cc1c(Cl)ccc(OC2=CC(C(=O)S)C(C)([N+](=O)[O-])C=C2)c1Cl |
117,742,754 | CCCOC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(CCCN2CCN(C(=O)c3ccccc3-c3ccccc3C(=O)N3CCN(CCCN4C(=O)N(c5cccc(C(F)(F)F)c5)C(C)=C(C(=O)OCC)C4c4ccc(C#N)cc4)CC3)CC2)C1c1ccc(C#N)cc1 |
146,798,971 | CC(C)(C#N)c1ccc(NCC#Cc2cc3cc(CCC4CCN(CC(=O)N5CCOCC5)CC4)ccc3n2CC(F)(F)F)cn1 |
70,395,449 | CC(NC(=O)Nc1ccc2c(c1)oc1c([N+](=O)[O-])cccc12)c1ccccc1 |
6,495,944 | Cc1cccc(OCc2nnc(SCC(=O)NC34CC5CC(CC(C5)C3)C4)o2)c1 |
57,753,442 | CS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2Cc3ccc(C(F)(F)F)nc3C2)c1 |
160,918,191 | C[Si](C)(C)c1cccc(-c2ccc3c(n2)oc2ccccc23)c1.C[Si](C)(C)c1cccc(-c2nccc3c2oc2ccccc23)c1.C[Si](C)(C)c1ccccc1-c1ccc2c(n1)oc1ccccc12.C[Si](C)(C)c1cnc(-c2ccccc2)c2oc3ccccc3c12.Cc1ccc(-c2ccc(C)cn2)cc1.Cc1ccc(-c2ccc(C)cn2)cc1.[Ir].[Ir].[Ir].[Ir] |
170,410,886 | Cc1cc(-c2ccns2)cc(C(N)=O)n1 |
47,289,241 | COc1ccc(O)c(C(=O)c2cnn(C)c2)c1 |
146,505,022 | [H]/N=C/c1ncc(N2C(=O)C3(CCC3)N(c3ccc(OC4CCSCC4)nc3)C2=S)cc1C |
155,333,661 | C=C(C)c1cc2c(cc1C(=O)CCCC)C(=O)OC2=O |
169,300,585 | Cc1cc(-c2cccc(-c3ccccc3)c2)c2oc3c(-c4cc(-c5c(C)cccc5C)c(C)cn4)cccc3c2c1.Cc1cnc(-c2ccc(F)c(-c3cc(F)ccc3F)c2)cc1C(F)(F)C(F)(F)F.[Ir] |
160,686,539 | c1cc(-c2cc(-c3ccc4cc5ccccc5cc4n3)nc(-c3ccc4cc5ccccc5cc4n3)c2)cc(-c2ccc3cc4ccccc4cc3n2)c1.c1cc(-c2cc(-c3ccc4cc5ccccc5cc4n3)nc(-c3ccc4cc5ccccc5cc4n3)c2)nc(-c2ccc3cc4ccccc4cc3n2)c1.c1ccc2cc3nc(-c4cc(-c5cc(-c6ccc7cc8ccccc8cc7n6)c6ccccc6c5)cc(-c5ccc6cc7ccccc7cc6n5)n4)ccc3cc2c1.c1ccc2cc3nc(-c4cc(-c5cc(-c6ccc7cc8ccccc8cc7n6)n... |
87,345,821 | CCCCCCCCCCCC(=O)N(CCCC[C@H](N)C(=O)O)C(=O)CCCCCCCCCCC |
166,173,176 | COc1cc(/C=C/c2cc(O)cc(C(F)(F)F)c2)ccc1OCOCC[Si](C)(C)C |
86,631,189 | CCOc1ccc2[nH]cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N3CCC[C@H]3C(N)=O)c2c1 |
70,180,827 | CN(C)[C@@H](CCC(=O)NC(=O)CNCc1cccc2ccccc12)C(=O)O |
67,025,787 | O=S(=O)(Nc1cccc2c1CCCC2)c1c(Cl)nc2sccn12 |
67,771,169 | CCC[C@@](C)(NC(=O)C1C(C(=O)O)C(C(=O)O)C1C(=O)N[C@](C)(CCC)c1ccc(Oc2ccccc2)cc1)c1ccc(Oc2ccccc2)cc1 |
88,225,036 | COC1CCNCCCNCCCNCCCN1.[Ti] |
97,591,821 | CCS[C@H]1CCCCN(C(=O)Nc2ccn(CC(F)F)n2)C1 |
138,734,372 | CCCOc1cccc(Oc2cc3c(cc2NS(=O)(=O)c2cccc(C(=O)NCCOCCOCCOc4cc(-c5scnc5C)ccc4CNC(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@H](C(C)C)N4Cc5ccccc5C4=O)c2)n(C)c(=O)n3C)c1 |
89,462,504 | CCOP(C)(=O)c1ccc([C@@H](NC(=O)c2cnc(-n3cccn3)[nH]c2=O)c2ccc(F)cc2)cc1 |
154,964,717 | C/N=C/C(=C\NCC1=CC=C(CCNC(=O)c2ccc(C3CC3)s2)CC=C1)C1=CCCCC1 |
53,059,449 | COc1ccccc1NC(=O)c1[nH]c(C)c(S(=O)(=O)N2CCCC2)c1C |
91,897,980 | Cc1c(Cl)ccc2c1NC(=O)C21NC(CCC(N)=O)c2c1c(O)n(-c1ccc(Cl)cc1)c2O |
59,833,993 | C(=C(c1ccccc1)c1ccccc1)c1ccc(N(c2ccccc2)c2ccc(/C=C/c3cccc(/C=C/c4ccc(N(c5ccccc5)c5ccc(C=C(c6ccccc6)c6ccccc6)cc5)cc4)c3)cc2)cc1 |
132,125,004 | C/C(N)=N\C(=N/C(C)C)c1cn2c(n1)-c1ccc(SC3CCN(C(C)C)CC3)cc1OCC2 |
68,498,143 | Cc1ccccc1CN(C(=O)c1ccncc1C)c1ccc(Cl)c(Cl)c1 |
47,045,077 | COc1cc(CNC(=O)Cc2csc(NC(=O)c3ccoc3C)n2)ccn1 |
141,702,009 | CCCCCCCOc1ccc2c(CC)c(OCCCCCCl)ccc2c1 |
21,449,307 | c1ccc2c(c1)cc1n2CCOC1 |
146,518,841 | CC#Cc1cc2[nH]c([C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)nc2c2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6C[C@H](COCC7CCC7)CN6C(=O)[C@H](N)c6ccccc6)nc54)c3)cc12 |
13,536,785 | CC1(C)c2cc(OS(C)(=O)=O)ccc2OC1N1CCCC1 |
10,776,909 | O=c1[nH]c(=O)n([C@@H]2C[C@](F)(CO)CO2)cc1F |
140,659,746 | [CH2]C(=O)c1ccc2c(c1)OC(F)(F)O2 |
67,284,509 | CN(C)c1ccc(-c2nc3c(C#N)c[nH]n3c2Nc2ccc3c(c2)OCO3)cc1 |
70,968,708 | c1ccc(CCCN2CCC(N(CC3CC3)c3ncccn3)CC2)cc1 |
13,059,252 | CC(C)=CCCC(C)(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC12C |
125,743,453 | CCOc1cc(/C=C(\C#N)C(=O)Nc2ccc(C)c(Cl)c2)ccc1OCC(N)=O |
118,585,503 | CN(CCOC(=O)NC1CCC(C(C)(C)C2CCC(NC(=O)OCCN(C)C(=O)NCc3ccccc3)CC2)CC1)C(=O)NCc1ccccc1 |
22,505,563 | CN(O)C(=O)Cc1nc(-c2ccc(S(N)(=O)=O)cc2)c(-c2ccccc2)o1 |
12,844,893 | Cc1cc(N)c(C)c(C)c1C |
100,719,959 | COC(=O)c1ccccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2OC)o1 |
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