CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
1,873,295 | O=C(c1ccccc1)[C@@H]1[C@@H](c2ccc(Cl)cc2Cl)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3ccccc3N12 |
87,628,646 | NC(=O)Cc1ccc2c(N)c3ccc(N)cc3nc2c1 |
129,123,677 | c1cc(-c2cccc(-c3ccncc3)n2)cc(-c2nc3ccccc3c3c2ccc2c4ccccc4oc23)c1 |
8,196,495 | CCOc1ccccc1NC(=O)COc1cccc(N2CCCC2=O)c1 |
161,496,567 | C=CCCC(=O)c1csc(C)c1.CCCC(=O)c1csc(C)c1.Cc1cc(C(=O)CC(C)(C)C)cs1.Cc1cc(C(=O)CC2CC2)cs1.Cc1cc(C(=O)CC2CCCCC2)cs1.Cc1cc(C(=O)CC2CCNCC2)cs1.Cc1cc(C(=O)CC2CCNCC2)cs1.Cc1cc(C(=O)CC2CCOCC2)cs1.Cc1cc(C(=O)CCC(=O)O)cs1.Cc1cc(C(=O)CCCN(C)C)cs1.Cc1cc(C(=O)CCCO)cs1.Cc1cc(C(=O)CCc2ccccc2)cs1.Cc1cc(C(=O)Cc2ccncc2)cs1.Cc1cc(C(=O)Cc2... |
67,674,412 | COc1cc(OC)nc(OC(=O)OC(C)C)n1 |
99,650,885 | CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@]2(c4ccccc4)C(=O)[C@@]3(c3ccccc3)C(c3ccc(OC)cc3)=C2c2ccc(OC)cc2)cc1 |
5,652,579 | O=C(N/N=C\c1c(Cl)cccc1Cl)c1ccc(Cl)c(Cl)c1 |
155,712,887 | O=C(O)CCC1(CCC(=O)O)c2c(-c3ccccc3)cccc2-c2cccc(-c3ccccc3)c21 |
12,712,338 | Cc1cc(Cl)ccc1C(F)(F)F |
41,452,566 | C[C@@H]1Cc2cc(C(=O)NC(C)(C)C)ccc2N1S(C)(=O)=O |
88,990,638 | N#Cc1cc(N(c2cccc(C(F)(F)F)c2)c2cccc(C(F)(F)F)c2)ccc1N(c1ccc(N(c2cccc(C(F)(F)F)c2)c2cccc(C(F)(F)F)c2)cc1C#N)c1ccc(N(c2cccc(C(F)(F)F)c2)c2cccc(C(F)(F)F)c2)cc1C#N |
140,467,145 | CO[C@H]1OC(CO)[C@H](OCc2ccccc2)[C@H](O)C1OCc1ccccc1 |
59,656,576 | CC1=C(C[N+]2=CCC=C2)C2=C(C)C3(CC3)C(C)(O)C(=O)C2=C1 |
160,012,540 | C#Cc1ccc(C(N)=O)cc1.CC(C)(O)C#N.N#C/C=C/c1ccc(C(N)=O)cc1 |
67,608,987 | CC(NC(=O)C(C)(C)OC(=O)c1ccccn1)C(Cc1ccc(Cl)cc1)c1cccc(C#N)c1 |
129,065,565 | C=C(N)/C=c1/c(OC)c(C(=O)O)nc(CN(C)C)/c1=C/C |
10,198,692 | CC(=O)c1cc(O)cc(OCc2ccccc2)c1 |
161,888,875 | CS(=O)(=O)Cc1nc([C@@H](CC(=O)Cc2ccc(F)cc2)Cc2ccc(Cl)cc2)no1 |
138,595,586 | CCOC(=O)c1cnc2[nH]ccc2c1NC1CN(CCC#N)CCC1C |
58,542,581 | Fc1c(C(F)(F)F)c(C(F)(F)C(F)(F)F)nn1-c1ncccc1Cl |
135,911,406 | CCOc1cc([C@H]2C3=C(C[C@H](c4ccc(OC)c(OC)c4)CC3=O)Nc3onc(C)c32)ccc1O |
11,482,525 | CCCCCC(CCCCC)c1ccccc1Cl |
122,165,145 | CS(=O)(=O)c1ccc(CN2CCN3C(=O)c4ccccc4OCC[C@@H]4CC=C[C@@H](CNC(=O)[C@@H]3C2)O4)cc1 |
71,313,798 | COC(=O)[C@H]1O[C@@H](Oc2ccc(-c3coc4cc(OCc5ccccc5)ccc4c3=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O |
70,704,290 | CCn1c(CN2CCCC2)nnc1C1CCN(C(=O)CSC)CC1 |
50,739,691 | O=C(O)c1ccc(N2C(=O)/C(=C/c3ccc4ncccc4c3)SC2=S)cc1 |
57,213,498 | COc1ccc(C2CC(=O)N(Cc3ccncc3NC(C)=O)C2)cc1OC1CCCC1 |
19,773,235 | O=C(O)CC(O)CC(O)CCOC(c1ccccc1)(c1ccccc1)c1ccccc1 |
166,981,876 | CC[C@@H](C)n1cncc(Br)c1=O |
15,657,219 | CN(C)[C@H]1CCc2ccccc2[C@H]1c1ccccc1 |
122,517,808 | CC(N)c1cccc(NC(=O)C2CCCN(C(=O)OC(C)(C)C)C2)c1 |
58,698,100 | C[C@@H](Cc1ccc(-c2ccc(C=Cc3ccc(-c4ccc(F)cc4)cc3)c(F)c2)cc1)c1ccccc1 |
77,089,039 | O=C(CNS(=O)(=O)c1cccc(C(=O)NCC(F)(F)F)c1)NC1CC1 |
57,651,090 | Clc1cccc(-c2cnc3ccc(OCc4cccnc4)nn23)c1 |
169,074,964 | O=C(Nc1ccc(F)cc1)C1(C(=O)Nc2ccc(Br)c(F)c2)CC1 |
16,763,788 | Nc1nc(COc2ccc3c(c2)CCC3)nc(N2CCCCC2)n1 |
54,088,700 | CCCCCCCOc1ccc(-c2cc3c(cc2C)C(C)(C)CCC3(C)C)cc1C=CC(=O)O |
5,824,018 | COc1cc(/C=N\NC(=O)COc2ccc([N+](=O)[O-])cc2)ccc1OC(=O)c1ccc(Cl)c(Cl)c1 |
117,837,195 | CNCC(Cc1ccccc1)SI |
168,193,062 | CCC(=O)NC12CCC(NC(=O)CCC(C)=O)(CC1)C2 |
71,536,210 | CC(C)n1nc(-c2nnc(C3CCN(CC4CC4)CC3)o2)c2ccccc21 |
167,485,428 | Cn1c(=O)n(C)c2cc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5cc(-c6ccccc6)cc6oc7ccccc7c56)n4)c3)ccc21 |
89,241,451 | CC(=O)Oc1ccc(OC(=O)Cc2cccc(CO[N+](=O)[O-])c2)c(S(=O)(=O)O)c1 |
156,301,022 | C=C1C(c2cccc(-c3ccc(C4(c5ccccc5)C5=C(C=CCC5)Oc5ccccc54)cc3)c2)=NC(C2=CCC(C)C=C2)=CC(c2ccccc2)C1C |
45,493,350 | N#CCCN1CCN(C(C(=O)O)c2cn(CCC(=O)O)c3cc(Br)ccc23)CC1 |
135,738,632 | CCCCc1nc2[nH]ncc2c2nc(-c3cccc(OC)c3)nn12 |
154,646,686 | CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)nc3n(-c5ccccc5)c5c6ccccc6n(-c6ccccc6)c5n43)cc21 |
141,227,523 | CC(C)N(Cc1ccccc1)Cc1csc(NC(=O)c2cccc3ccccc23)n1 |
163,741,233 | Cc1ccc(S(=O)(=O)N2C=C(c3ccc4[nH]ccc4c3)C3C=CC(Br)=CN=C32)cc1 |
91,756,942 | COC(=O)c1cccc(C(=O)N(C)OC)n1 |
89,177,386 | CC#CC1=CCC(C2CCCO2)C=C1 |
170,246,088 | Cc1ncnc2c1ncn2[C@H]1C[C@@H](O)[C@H](O)[C@@H]1O |
57,407,063 | C/C=C/c1cn2c(-c3ccc(C(=O)NC4CC4)c(Cl)c3)cnc2c(NCCC(F)(F)F)n1 |
67,930,744 | O=C1C[C@H](OCc2ccccc2)[C@H]2CO[C@@H]1O2 |
126,425,466 | CCn1cnnc1CCNC(=O)N1CC[C@@H](n2nc(C)cc2C)C1 |
58,775,452 | CCCCCc1ccc(-c2nc(CC)c(CC)c(Nc3ccc(C(=O)O)cc3)n2)s1 |
127,043,536 | COc1ccc(/C=C/C(=O)O[C@H]2Cc3cc4ccc(=O)oc4cc3OC2(C)C)c(OC)c1 |
86,744,209 | Cc1cc(SCC2=C(C(=O)OC(c3ccccc3)c3ccccc3)N3C(=O)[C@@H](NC(=O)/C(=N/OC(=O)c4cc(OC(=O)CCl)c(OC(=O)CCl)cc4C)c4csc(NC(c5ccccc5)(c5ccccc5)c5ccccc5)n4)[C@H]3SC2)n2nc(C(=O)OC(c3ccccc3)c3ccccc3)nc2n1 |
87,281,508 | Cc1nc(-c2c(F)cc(Cl)cc2-c2cnc(CCNC(=O)C(C)(O)C(F)(F)F)c(F)c2)no1 |
162,435,516 | Fc1ccc(-c2ccc(S)cc2)c(Cl)c1.NCCCl |
68,594,064 | Nc1ncnc2c1nnn2C1OC(CCP(=O)(O)O)C(O)C1O |
126,654,408 | COc1cc(-c2scnc2C)ccc1CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](C(C)C)N1Cc2ccccc2C1=O |
14,406,874 | Clc1ccc(-c2ccc3nccn3n2)cc1 |
53,946,620 | Nc1ccc(C(=O)c2cccs2)c(Cl)c1 |
155,483,047 | CN1CCN(c2ccc(N(C)C(=O)OCCSSCCOC(=O)O)cc2)CC1 |
121,381,050 | COC(=O)C[C@@H](C(C)=O)N1C2(c3ccccc3CC(C)(C)C)C3=C(C=CC(C)C31c1ccccc1)c1ccccc12 |
94,391,952 | Cc1ccc(C(=O)N2CCC[C@@H](C(=O)N3CCCCC3)C2)c(O)c1 |
134,216,936 | C=CC1(Cc2ccc(F)c(F)c2)CC(=C/N)/C(=N/c2ccc(F)cc2)C=C1CCNS |
58,018,045 | CCCCCCCCCCCOS(=O)(=O)c1nc(C)sc1C |
100,780,759 | S=C(NCc1ccccc1)Nc1nc(Sc2ncccn2)cc(N2CCCCC2)n1 |
665,234 | O=C(NCCN1C(=O)CCC1=O)c1ccncc1 |
155,283,061 | CC(C)N1CCN(c2ccc([N+](=O)[O-])c(Br)c2)CC1 |
68,030,450 | C=C(C)[C@H](NC(=O)C(N[C@@H](c1cnccn1)C(F)(F)F)C1CCCCC1)C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1 |
125,730,755 | O=C1[C@@H]2[C@@H](C(=O)N1/N=C\c1cc(I)c(OCc3cccc4ccccc34)c(I)c1)[C@H]1C=C[C@H]2C12CC2 |
161,171,951 | Cc1nc(C(N)=O)sc1-c1csc(CC(=O)Cn2cc(Cl)cn2)n1 |
26,619,442 | Cc1cc(C(=O)NN[C@@H](C(=O)N2CCCCC2)c2ccccc2)c(C)o1 |
126,068,961 | CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1cc(C)ccc1C |
91,181,265 | NC1(N)CCC(C(=O)O)CC1 |
170,629,442 | C=C(C)N1CCC(CN2CCN[C@@H](C)C2)CC1.CC |
153,610,731 | CCOC(=O)COc1cc(Cl)c(CCl)c(CC)c1 |
26,869,466 | CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)C)cc3)c(=O)n2[C@H]1c1ccc(OC(C)C)cc1 |
47,084,400 | CCOC(=O)CCN(CC1CC1)CN1C(=O)c2cc(Cl)c(Cl)cc2C1=O |
56,999,718 | CCOC(=O)N1CC[C@H]2Nc3c(C(=O)CCCCl)cccc3[C@H]2C1 |
51,123,906 | CN(CCCc1cc(-c2cccc(F)c2)n[nH]1)C(=O)c1cn2ccccc2n1 |
140,217,681 | C=CC(=O)OCCNC(=O)Oc1ccc(OCCO)c2ccccc12 |
140,100,718 | Cc1cc(-c2ccc(Br)cc2)c([N+](=O)[O-])cc1C |
143,425,912 | COCCCn1cc(C#N)c2ccc(CC(CCC(O)CC(C(=O)NC3CC34CCOCC4)C(C)C)C(C)C)cc21 |
69,419,187 | COc1cccc(CNC(C(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)O)C(C)(C)C)c1 |
89,113,231 | O=Cc1c(O)ccc2ccc(N3CCC(C(=O)N4CCOCC4)C3)cc12 |
55,297,857 | CCN1CCC=C(C#N)C1 |
122,665,986 | c1ccc(-c2nc(-c3ccc(-c4cc5c(-c6ccc7ccccc7c6)nc6ccccc6c5c5ccccc45)cc3)c3ccccc3n2)cc1 |
29,819,836 | O=C(Nc1ccc(-c2cn3ccsc3n2)cc1)c1ccccc1OC[C@H]1CCCO1 |
52,934,283 | O=C1C(NS(=O)(=O)c2ccccc2)=C(Oc2ccc([N+](=O)[O-])cc2)C(=O)c2ccccc21 |
69,944,378 | N#C[C@@H](CCC(=O)O)NC(=O)OCc1ccccc1 |
146,027,301 | CNC(CC(C)C)C(=O)NC1C(=O)NC(CC(N)=O)C(=O)NC2C(=O)NC3C(=O)NC(C(=O)N[C@@H](C(=O)NO)c4cc(O)cc(O)c4-c4cc3ccc4O)C(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2OC(CO)C(O)C(O)C2OC2CC(C)(NCc3cccc(NC(=O)c4ccc(OC(F)(F)F)cc4)c3)C(O)C(C)O2)Oc2ccc(cc2Cl)C1O |
166,707,995 | NCN.O=C(O)C1CCCCC1 |
165,404,076 | CC(C)(C)OC(=O)N1CC(n2nc(-c3ccc(NC(=O)Oc4ccccc4)c(F)c3)c3c(N)ncnc32)C1 |
41,486,425 | COc1ccccc1CNC(=O)CCc1ccc(Cl)cc1 |
158,397,481 | CCCCCCCC/C=C\CCCCCCCC(=O)CCCN(CCCC(=O)CCCCCCC/C=C\CCCCCCCC)CCCC(=O)CCOCCOCCOCCOC |
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