CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
142,000,365 | C=C1CNC(=O)C(Cc2ccc3ccccc3c2)NC(=O)CNC(=O)C(NC(C)=O)CSSCC(C(N)=O)NC(=O)CN1.CCCN.Cc1c[nH]c2ccccc12 |
125,645,464 | COc1cc(OC)cc(-c2nc(S/C(=C\c3ccc(OCc4ccc(Cl)cc4Cl)c(Br)c3)C(=O)O)n[nH]2)c1 |
134,502,021 | CCC1OCCN(C)C1=O |
63,975,619 | CCn1ccnc1/C=C/C(=O)O |
137,126,930 | CCOC(=O)C1=C(O)/C(=C/c2cn(CC(=O)N3CCCC[C@H]3C)c3c(CC)cccc23)S/C1=N\c1ccc(OCC)cc1 |
17,221,166 | O=Cc1ccc2ccn(Cc3ccccc3)c2c1 |
164,040,213 | COC(=O)N[C@H](C(=O)N1C(c2ncc(-c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)[nH]2)[C@@H]2CC[C@H]1C2)C(C)C |
145,489,396 | C/C(O)=C/C(=O)CCc1ccc(C(CC(C)(C)C)C(C)(C)C(C)(C)CC(c2ccc(C(C)(c3cn(-c4ccccc4)c4ccccc34)c3cn(-c4ccccc4)c4ccccc34)cc2)C(C)(C)C)cc1.[Pt].c1ccc(-c2ccccn2)cc1 |
139,548,471 | CC[C@H](SC#N)c1c(C)noc1C |
59,178,614 | C[C@@H](NCC1CCN(C(=O)c2ccc(C(=O)O)cc2)CC1c1ccccc1)c1cccc2ccccc12 |
58,828,517 | COc1ccc2c(=O)n(C)c(C#N)c(C)c2c1 |
92,346,381 | COCCN1C(=O)/C(=C\c2c(N3C[C@H](C)C[C@@H](C)C3)nc3ccccn3c2=O)SC1=S |
164,125,431 | Clc1cccc(C2=NOC(c3ccncc3)=I2)c1 |
18,406,563 | O=c1c(Cc2cccnc2)cn2c3c(cc(OCn4nnc5ccccc54)cc13)C(O)c1cc(Br)ccc1-2 |
46,009,591 | COc1ccc(C(=O)N(Cc2csc(COc3cccc4ccccc34)n2)C2CC2)cc1 |
158,763 | CNP(=O)(OC)C(Cl)Cl |
68,787,965 | Nc1cccc(B(O)O)c1C1CC1 |
144,798,125 | CC[SiH](CC)(CC)O[C@H](COC)C1OC(=O)[C@H](COC)C2C=C[C@H]3[C@H](COC(=O)c4cccn4S(=O)(=O)c4ccc(C)cc4)OC2(/C(C)=C\C1C)[C@@H]3CO |
136,886,545 | COc1ccccc1O[C@@H](C)C(=O)N1CCC(c2nc(-c3ccccn3)cc(=O)[nH]2)CC1 |
141,017,156 | NC(=O)c1ccc(OCCO)c(-c2cccc(C(F)(F)F)c2)c1 |
117,979,229 | Cc1c(Sc2cccc(C(=O)O)c2)c2ccc(Cl)c(F)c2n1CC(=O)N(C)c1ccccc1 |
140,991,517 | CCCCCCCCCCCCC(=O)OC(C)CC |
90,792,548 | CCCC(F)(F)CC1CNC(C(=O)NC(C(C)C)C2OC(SC)C(O)C(O)C2O)C1 |
160,419,702 | CCC(=O)OC(C)(C)C.[NH].[NH]C(=O)CCC(=O)O.[V].[V] |
97,190,632 | CN(Cc1ccc(-n2cccn2)cc1)[C@H](C(=O)O)c1cccc(CO)c1 |
169,104,951 | O=C(N1CC2(CC(Cc3cncc(S(=O)(=O)C(F)(F)F)c3)C2)C1)N1CC2(CC(c3nc(C4(O)CC4)n[nH]3)C2)C1 |
100,228,253 | CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(Cl)cc1 |
157,942,800 | CCC.COCC(C)CO |
2,118,689 | CCOC(=O)c1ccoc1CSc1ncnc2scc(-c3ccc(Cl)cc3)c12 |
57,243,925 | N[C@@H](CS)C(=O)OC(=O)CC[C@H](N)C(=O)OC(=O)[C@@H](N)CS |
100,754,302 | COc1ccc(CCC(=O)N[C@H](C)COc2ccc(C)cc2)cc1C |
71,071,752 | Cc1c(-c2nc(CCCN(Cc3ccccc3)Cc3ccccc3)cc3c2CCC3)cnc(-c2cc(CCC(=O)O)cnc2C(N)=O)c1C |
145,532,844 | CCN(CC)c1c(C)cc(-c2nc(-n3ccc(C(F)(F)F)n3)nc(-n3ccc(C(F)(F)F)n3)n2)cc1C |
134,430,861 | CCOC(=O)/C=C/c1cccc(-c2cc3nc(C(=O)N4CCCCCN4C)cc(C4(C)CC4)n3n2)c1F |
117,749,727 | COc1ccc(CN2CCC(c3cc4cc(C(=O)N5CCN(Cc6ccc(C(F)(F)F)cc6)CC5)ccc4[nH]3)CC2)cc1 |
16,757,478 | CCCNc1nc(NCCO)nc2c(NCCC)nc(NCCO)nc12 |
89,637,522 | CN(c1ccc(Nc2ncc3cc(C(=O)C4CC4)c(=O)n(Cc4ocnc4C4=CCCC4)c3n2)cc1)C1CCCNC1 |
4,786,107 | C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2C#N)nnc1-c1cccc(C)c1 |
10,311,493 | O=C(Nc1ccc(Cl)cc1)N[C@@H](CNC(=O)c1ccc(OCCNc2ncccn2)cc1O)C(=O)O |
161,977,081 | Cc1c(C)c(C)c(-c2ccc3c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4ccccc4c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c3c2)c(C)c1C.Cc1ccc(-c2ccc3c(-c4cccc5ccccc45)c4ccccc4c(-c4cccc5ccccc45)c3c2)cc1.Cc1ccc2c(-c3cccc4ccccc34)c3ccccc3c(-c3cccc4ccccc34)c2c1.c1ccc(-c2ccc(-c3ccc4c(-c5cccc6ccccc56)c5ccccc5c(-c5cccc6ccccc56)c4c3)c3ccccc23)cc1 |
97,115,735 | O=C(Cn1ccc(=O)[nH]c1=O)N1CCC2(CCC(=O)N(C[C@H]3CCCO3)C2)CC1 |
125,935,199 | Cc1cc(/C=C2\S/C(=N\c3ccc(N4CCOCC4)cc3)N(C)C2=O)c(C)n1-c1ccc(C#N)cc1 |
16,801,360 | O=C(C(=O)N1CCN(c2ccccc2Cl)CC1)c1cn(CC(=O)N2CCOCC2)c2ccccc12 |
170,763,740 | CCC(=O)n1c(C)c2c3c(cccc31)C1=C[C@@H](C(=O)N(CC)CC)CN(C)[C@@H]1C2 |
14,147,515 | Nc1cccc2c1ncn2O |
136,123,075 | COc1cc(O)c(-c2nnc(C(=O)NC(C)C)n2-c2ccc(CN3CCN(C)CC3)cc2F)cc1C(C)C |
162,680,165 | COc1cccc(NCC(=O)N[C@@H](CC(C)C)C(=O)NN(CCC(N)=O)C(=O)[C@H](F)Cl)c1 |
125,149,751 | Cc1ccc(C2(C(=O)N3CCO[C@@H](C(=O)O)C3)CCOCC2)cc1 |
89,838,241 | [H]/N=C(\N)N1CCN(Cc2ccc(OC)c(OC)c2OC)CC1 |
22,854,320 | Cc1nc(NOC2CCCC2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 |
100,340,191 | CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)COc1ccccc1 |
88,323,161 | CCC1=C([N+](=O)[O-])C=C2C(=Cc3cc([N+](=O)[O-])cc([N+](=O)[O-])c32)C1=O |
163,829,235 | COc1ccccc1.[NH]NC(=O)c1ccc2ccccc2c1.[Sm] |
166,467,894 | Nc1cc(Br)c(F)c(C(=O)c2c[nH]c3ncc(Cl)cc23)c1F |
92,677,484 | CC[C@@H](Oc1ccccc1Cl)C(=O)NCc1ccccc1C |
162,705,879 | CN(C(=O)c1ccc(C(=O)Nc2cn[nH]c2)cc1)C1CCNCC1 |
139,642,572 | NCCC#Cc1ccc2ccc(O)c(N=O)c2c1 |
140,230,028 | COc1cc(OC)cc(-c2nccnc2C2CN(C=O)C2)c1 |
168,194,380 | CCNC1CCc2c(C)c(F)cc3nc4c(c1c23)Cn1c-4cc2c(c1=O)COC(=O)C2(O)CC |
156,332,116 | c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccccc4)c(-c4cc(-n5c6ccccc6c6ccccc65)c5ccccc5c4)c3)n2)cc1 |
58,285,922 | Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(Cl)cccc4s3)C2c2ccc(Cl)c(Cl)c2)o1 |
95,845,817 | Cc1cn[nH]c1[C@@H]1CCN(C(=O)c2cnn(C)c2)C1 |
87,522,395 | CC1=Cc2c(cccc2-c2ccc(C(C)C)cc2)[CH]1.CCC1=Cc2c(cccc2-c2ccc(C(C)C)cc2)[CH]1.Cl.Cl.[CH]C.[CH]C.[Si]=[Zr] |
19,968,924 | Nc1ccc(C(=O)CC2CCN(Cc3ccccc3)CC2)cc1 |
168,721,863 | c1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(oc6c(-n7c8ccccc8c8ccccc87)cccc65)c4-n4c5ccccc5c5ccccc54)n3)c2)cc1 |
142,288,040 | CC(C)(C)c1ccc2c(c1)C(C)(C)c1ccccc1C2(C)C |
141,659,409 | COC(=O)c1cnc2c3ccc(Br)c4c(C)cnc(c5ccc(Br)c1c52)c43 |
25,501,573 | c1ccc2c(c1)C[C@H](CNc1nc3ccccc3o1)CO2 |
88,348,372 | CCCC[N+]1(C)N=C(CCC)C(C(=O)O)=C1c1ccc(-c2ccccc2-c2nn[nH]n2)cc1 |
67,275,126 | COCc1ccc(C#N)cc1-c1ccccc1 |
125,422,432 | O=S(=O)(c1ccccc1OCc1ccccc1F)N1CC(CO)C1 |
92,513,944 | COc1ccc([C@H]2CCCN2CC(=O)NC2CCCC2)c(OC)c1 |
170,002,725 | C#CCCC(=O)NCCCCC1NC(=O)C([C@@H](C)CC)NC(=O)C(NC(=O)C(C)NC(C)=O)CSCCC(=O)N2CN3CN(C2)C(=O)CSC[C@@H](NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(CCC(N)=O)NC(=O)CNC(=O)C(CCC(=O)O)NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)NC(CC(=O)O)C(=O)N1CCC[C@H]1C(=O)NC(Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC)C(=O)N[C@H](C(=O)NC(C)C(N)=O)CSCCC3=O |
125,694,459 | C[C@H](C(=O)OCC(=O)Nc1ccc(Cl)cc1Cl)N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O |
143,113,891 | O=C(NCCC1C(Cl)=CC=CC1Cl)Nc1ccc2c(C(=O)NC3CN4CCC3CC4)nsc2c1 |
95,215,919 | CN(Cc1cccnc1Cl)C[C@]1(O)CCCN(CC2CCC2)C1=O |
29,269,624 | CC(=O)c1ccc(NS(=O)(=O)c2c(C)nn([C@H]3CCS(=O)(=O)C3)c2C)cc1 |
58,621,867 | CC(=O)OCc1ccc(NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCN2C(=O)CC(C)C2=O)cc1 |
164,637,242 | COC(=O)[C@H]1CCc2nnc(C(=O)Nc3ccccn3)n2C1 |
118,487,499 | CN1CCN(c2nc(=O)c3cnn(-c4ccccc4)c3o2)CC1 |
124,199,812 | CN(C)CC(C=O)N1CCN(C)CC1 |
97,046,307 | COc1ccc([C@]2(CCNC(=O)CO/N=C3/C=C4CC[C@H]5[C@@H]6CC[C@@H](O)[C@@]6(C)CC[C@@H]5[C@@]4(C)CC3)C[C@H](C)N(C)C[C@H]2C)cc1 |
140,702,950 | CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2OC(C)CC(N(C)C)C2O)[C@](C)(OC)C[C@@H](C)CN[C@H](C)[C@H]2N(CCCCCn3cc(-c4cccc(N)c4)nn3)C(=O)O[C@]12C |
58,323,722 | c1ccc2c(c1)cc(-c1c3ccccc3c(-c3cc4ccccc4c4ccccc34)c3cc(-c4ccc5cc(-c6cccc7ccc8cccnc8c67)ccc5c4)ccc13)c1ccccc12 |
169,622,503 | CC(C)C(=O)O[C@H]1[C@@H](OC(=O)C(C)C)[C@](C#N)(c2ccc3c(N)ncnn23)O[C@@H]1COP(=O)(N[C@@H](C)C(=O)OC1CCCCC1)Oc1cccc2ccccc12 |
45,110,386 | O=C(NC1CCCCC1)C(c1c2c(nn1-c1ccc(Cl)cc1)CCCC2)C1CCCCC1 |
124,940,978 | C[C@@H]1NCC=CC[C@H]1C(=O)N1CCOCC1 |
162,112,485 | CC(CC(=O)CN1CCOCC1)C(=O)NC(Cc1ccc2[nH]ncc2c1)C(=O)CC(CC1CCCC1)C(=O)C1(C)CO1.CC(CC(=O)CN1CCOCC1)C(=O)NC(Cc1ccc2nc[nH]c2c1)C(=O)CC(CC1CCCC1)C(=O)C1(C)CO1.COc1ccc(CC(CC(=O)C(C)NC(=O)C2CNC(=O)C2)C(=O)NC(CC2CCCC2)C(=O)C2(C)CO2)cc1.COc1ccc(CC(NC(=O)C(C)CC(=O)CN2CCOCC2)C(=O)CC(CC2CC=CC2)C(=O)C2(C)CO2)cc1 |
146,609,055 | CC1(c2ccc(Cl)cc2F)Oc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4Cc4cn[nH]c4)CC3)c2O1 |
71,292,172 | OB(O)c1ccc(C2=Nc3ccccc3-c3ncnn4ccc2c34)cc1 |
87,916,982 | SC(S)c1ccccc1C(S)S |
87,653,881 | CCN(S)C(=O)Nc1ccc2ncc(Nc3c(C)cccc3CO)nc2n1 |
3,614,746 | CCCCOCCSCCO |
71,291,363 | [H]/N=c1\ccc2c(-c3ccccc3)c3ccc(CC)cc3oc-2c1 |
87,987,304 | CCCC(C)(C)[C@@H](C(=O)C(C#N)=P(c1ccccc1)(c1ccccc1)c1ccccc1)N(C(=O)O)[C@@H](CC)Cc1nnc(-c2ccc(C(F)(F)F)cc2)o1 |
140,653,828 | CCOC(C)CNCC1CN(S(=O)(=O)c2cn(C)cn2)CC1c1ccc(F)cc1 |
30,220,804 | COc1ccc(OC)c(N(CC(=O)N[C@H](C)c2cc(C)ccc2C)S(C)(=O)=O)c1 |
163,858,534 | CC1(Cc2ccccc2)C2=CC(c3ccc4c(c3)C(C)(C)c3cc(-c5ccc6c(c5)C(Cc5ccccc5)(Cc5ccccc5)C5C=CC=CC65)ccc3-4)CC=C2c2ccccc21 |
92,743,683 | CCOCCCNC(=O)c1cc2n(n1)C[C@](C)(C(=O)NCCC(C)C)N(C)C2=O |
1,867,665 | COCCN1C(=O)c2[nH]nc(-c3cc(Cl)c(C)cc3O)c2[C@@H]1c1cc(Br)c(O)c(OC)c1 |
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