CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
119,075,007 | O=C(Cc1c(F)cccc1Cl)N1C[C@H]2COCC[C@@]2(O)[C@@H]2COCC[C@@H]21 |
134,585,792 | CC(Nc1cc(F)c(OC(=O)NC2=CS(=S(=O)=O)C=N2)cc1Cl)c1cc(C=O)ccc1F |
45,946,480 | CCOCCO/C(=N\Cc1ccccn1)NC(=O)c1ccc(OC)cc1 |
17,524,089 | Cc1cccc(NC(=O)CN(C)CC(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)c1C |
53,726,250 | C#C[C@@H]1[C@H]([C@H](CC)O[Si](C)(C)C(C)(C)C)C(=O)N1[C@H](C)c1ccccc1 |
87,141,883 | C=C(C(=O)O)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F |
68,177,363 | Cc1ccc(N2CCN(C(=O)[C@H]3CCCN3)C[C@H]2c2ccc(Cl)cc2)c(Cl)c1 |
137,545,831 | CNNC1=NCCN(C(C)c2ccc3scnc3c2)C1 |
86,664,493 | COc1c(Br)cc(F)cc1C(N)=NO |
17,099,301 | Cc1cc(NC(=S)NC(=O)/C=C/c2ccco2)cc(C)c1I |
153,955,707 | Cc1cc2ccc(NS(C)(=O)=O)cc2o1 |
144,570,402 | CC.NC1=N[S+]([O-])Nc2cccc(OCC3CCCN(C(=O)c4cccc(-c5ccccc5)c4)C3)c21 |
1,807,490 | O=c1cc(CN2CCN(c3ccc(F)cc3)CC2)c2cc3c(cc2o1)OCO3 |
7,593,641 | CCOc1ccc(-c2cccc(NC(=O)c3ccc(OCC)c(OCC)c3)c2)nn1 |
140,103,828 | NC(=O)c1nc2ccncc2cc1C#CCO |
44,467,487 | CCS(=O)(=O)c1cccc(-c2ccc(OCC3CCCCO3)c3[nH]c4ncc(C)cc4c23)c1 |
142,886,174 | C=C(/C(=C\C=C/C)CN(CC)CCNCNc1cc(C(F)(F)F)ccc1N)C(F)(F)F |
125,482,649 | COc1ccc([C@@H](C)N[C@H]2CCOC23CCNCC3)cc1 |
162,100,435 | COc1ccc2cc(Br)ccc2c1.COc1ccc2cc(C(C)CC(=O)O)ccc2c1.COc1ccc2cc(C=O)ccc2c1.O=C=O |
170,218,741 | CC(C)(CCN)OCCC(C)(C)n1cc(CC(=O)N(CCC(=O)ON2C(=O)CCC2=O)CCC(=O)ON2C(=O)CCC2=O)nn1 |
134,787,952 | COc1ccc(-c2cc(C(=O)NCC(C)C)c3c(C4CCNC4)nn(C)c3n2)cc1 |
59,810,353 | C[C@H]1C[C@H]2[C@@H]3CCC4=CCCC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CCl |
72,916,465 | CCN(CC)C(=O)[C@@H]1C[C@@H](NC(=O)c2ncc[nH]2)CN1CC(=O)NC1CC1 |
126,617,657 | CC(=O)O[C@@H]1[C@@H](COP2(=O)OC(c3cccc(Cl)c3)CCN(C)O2)O[C@@H](n2ccc(=O)[nH]c2=O)[C@]1(C)F |
10,731,639 | CC(C)CCCCCC/C=C\CCCCCCC(=O)O |
57,826,615 | Cc1sc(C(=O)N[C@@H](Cc2ccc(F)cc2)CN2C(=O)c3ccccc3C2=O)cc1-c1ccnn1C |
157,107,290 | C1=CC2N=C(c3cc(C4=NC5C=CC=CC5N4c4ccccc4)cc(-c4nc5ccccc5n4-c4ccccc4)c3)N(c3ccccc3)C2C=C1.CC(C)(C)c1ccc2c(-c3ccc4ccccc4c3)c3ccccc3c(-c3ccc4ccccc4c3)c2c1.CCC1(CC)c2ccccc2-c2ccc(-c3ccc4c(c3)C(CC)(CC)c3cc(-c5ccc6c(c5)C(CC)(CC)c5ccccc5-6)ccc3-4)cc21.[B]PI.c1ccc2cc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4ccccc34)ccc2c1 |
163,582,057 | CCOC(=O)c1cnc2[nH]ccc2c1N[C@H]1C[C@H]2CC[C@]1(C)C2(C)C |
139,431,513 | Cc1c(-c2cc3c(C(=O)Nc4ccc(OC5CCN(C)CC5)cc4)n[nH]c3cc2F)cnn1C |
140,877,571 | CCCCNc1ccc(/C=C/c2cc(O)c(C3=C([O-])C(=c4c(O)cc(=CC=C5C=CC(=[N+](CCCC)CCCC)C=C5)cc4O)C3=O)c(O)c2)cc1 |
29,210,648 | CCOc1ccccc1CN1CCc2c(C(=O)NCCCn3ccnc3)c(OC)cc(=O)n2CC1 |
10,410,665 | CCc1cccc(NC(=O)N2CCN(c3nccnc3OCc3ccnc(N)n3)CC2)c1 |
99,831,912 | Cn1cnc(-c2ccc(NCc3cc[nH]c3)cc2)n1 |
66,555,949 | COc1ccccc1C(NS(=O)(=O)c1ccc2c(c1)OCCCO2)c1cc2ccncc2s1 |
132,492,161 | COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCOC)C1c1ccccc1[N+](=O)[O-] |
97,089,208 | COc1cc(F)c(C(=O)N(C2CC2)[C@@H](C)c2cccnc2)cc1OC |
17,479,361 | O=C1/C(=C/c2ccc(N3CCOCC3)s2)N=C2CCCCCN12 |
141,140,465 | C[C@@H]1CCCN1O[Br+2]([O-])[O-] |
155,789,317 | c1ccc2c3c(ccc2c1)-c1cccc2cccc(c12)N3c1nc(-c2ccc3sc4ccccc4c3c2)c2oc3ccccc3c2n1 |
138,689,825 | COC1C(OC(=O)Oc2ccc([N+](=O)[O-])cc2)CCC2(CO2)C1C1(C)O[C@@H]1CC=C(C)C |
51,068,935 | CC(=O)N(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1F)C(C)C |
88,873,012 | O=C(CCCN1CCCN(c2ccc(C(F)(F)F)cc2)CC1)N1CCC(Nc2ccnc(C(F)(F)F)c2)CC1 |
7,021,105 | CC(C)(C)OC(=O)N[C@@H](CNC(=O)CBr)C(=O)O |
95,345,022 | CC(C)(C)[C@@H](O)CN1CCN(C(=O)Cn2cccn2)CC1 |
58,131,032 | C[N+]1=C(/C=C/c2cc3c4c(c2O)C(C)(C)CCN4CCC3(C)C)C(C)(C)c2cc(OC=O)ccc21 |
92,266,217 | CC(C)[C@H]1CC[C@H](C)C[C@H]1NC(=O)c1ccncc1 |
86,619,197 | COc1ccc(C(=O)c2ccccc2ON=C(C)C)c(OC)c1 |
87,479,958 | Cc1oc(-c2ccnc(Cl)c2)cc1C(O)CC(C)C |
170,959,502 | Cc1nc(-c2ccc3ccnc(NCCc4nc5cc(C(=O)OC(C)(C)C)c(C)nc5n4C)c3c2)no1 |
17,462,976 | Cc1nn(CC(=O)N(Cc2ccco2)C2=CCCCC2)c(C)c1S(=O)(=O)N1CCc2ccccc21 |
164,063,564 | CC1(c2ccc3c(Oc4ccc(NC(=O)NC5CC5)c(Cl)c4F)ccnc3c2)CN=CN1c1ccccc1 |
155,766,876 | COC(=O)c1ccc2nc(N3C[C@@H]4C[C@H]3C[C@@H]4OC(=O)c3c(-c4c(C)cccc4Cl)noc3C3CC3)sc2c1 |
103,734,327 | CC(C)S(=O)(=O)CCN1CCCC(O)C1 |
144,312,173 | CC.CCCC1C2=C(CCCC2)C2CCCC1/C2=C(\OC)c1cccc(OP)c1 |
139,539,726 | C1=CC2SC3C=CC(C4=CCCC=C4)=CC3C3(C4=CCCC=C4SC4C=CC(C5CCC6=C(C5)N(c5ccccc5)C5C=CC=CC65)=CC43)C2C=C1 |
122,527,956 | CC1(C)c2ccccc2-c2cc3c4c5c6ccccc6c6ccccc6c5ccc4n(-c4cccc(-c5ccc6c(c5)c5c7ccccc7ccc5n6-c5ccccc5)c4)c3cc21 |
91,256,056 | C[Si](C)(C)CCOC(=O)C[C@]1(c2ccc(-c3ccc(-c4ccccc4)cc3)s2)CCCCS1(=O)=O |
44,176,230 | O=C1c2nccnc2C(=O)N1Cc1ccncc1 |
143,403,133 | NC1=NC(CC2CCCCCC2)(c2ccccc2)C(=O)N1Cc1cc(F)cc(F)c1 |
67,267,805 | O=C(NC1CCN(Cc2ccc(C(F)(F)F)nc2)CC1)c1ccc(-c2cccc(F)c2)nc1 |
167,188,581 | CC(C)N1CCC2C1CCN2C(C)O |
306,371 | CCCCCCCCCCCCSC(=O)NCCC |
167,045,523 | CC1CC=Nc2ccc(-c3ccncc3)cc21 |
41,199,694 | C=CCn1c(C)nnc1S[C@@H]1CCCCNC1=O |
99,829,345 | COC[C@H](C)n1ccc(NC(=O)NCc2cnn(C)c2C)n1 |
24,723,720 | O=C(c1ccnc(Cl)c1)C1CCC1 |
18,446,660 | Cc1cccc(-c2ncsc2-c2ccnc(N)c2)c1 |
143,576,349 | C=C/C(F)=C\C=C(/C)CCONC(N)c1cn(Cc2ccc(Cl)cc2)c2cc(N3CCN(C)CC3)c(F)cc2c1=O |
9,584,497 | COc1ccc(/C=N/NC(=O)CSCC(=O)Nc2ccccc2)cc1 |
129,716,634 | CC(C)=CCC/C(C)=C/COP1(=O)OC2(OP(=O)(OC/C=C(\C)CCC=C(C)C)OP3(=O)OC4(OP(=O)(OC/C=C(\C)CCC=C(C)C)OP(=O)(OC56OP(=O)(OC/C=C(\C)CCC=C(C)C)OP(=O)(O5)O6)O4)O3)OP(=O)(O2)O1 |
163,254,220 | CC1=C(C)N2C(=O)Oc3cccc4ccc(c2c34)B1c1ccccc1 |
140,402,635 | CC(=O)NC[C@H]1CN(c2ccc(N3C[C@H](C)[C@H]3C(C)=O)c(F)c2)C(=O)O1 |
27,923,218 | C[C@H](OC(=O)CCc1ccc(S(N)(=O)=O)cc1)C(=O)c1cccc(Cl)c1 |
69,769,605 | CCC(N)CCc1ccc(Oc2nc3ccccc3s2)cc1.NCC1CC1 |
129,558,834 | COc1ccc(CC(=O)N2CC3(CCCC3)[C@H]2C(=O)O)cc1F |
138,541,167 | Cn1ccc2c(c1=O)C1=C3C(=CC2CS(C)(=O)=O)CN(c2cccnc2)C3CCN1 |
12,733,728 | CCC(=O)C(CCCCCCOc1ccc(SC)cc1Cl)C(=O)CC |
142,041,099 | C=C/C=C(\C=C)COC(=O)N1CCNC(=O)C1 |
4,195,301 | Nc1ccc(-c2ccc(S(=O)(=O)F)cc2)cc1 |
125,065,389 | Cc1ccccc1CN(C(=O)CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1)[C@H](Cc1ccccc1)C(=O)NC(C)C |
142,077,414 | C=C(CC)/N=C/C |
45,869,215 | COc1cc(C)ccc1OCC(=O)Nc1nc(-c2c[nH]c(C(N)=O)c2)cs1 |
90,456,720 | Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)nc(N2CCC(O)C2=O)c1 |
95,738,092 | CN(C)CCCNC(=O)[C@@H]1OCC(=O)N(C)[C@@H]1c1ccccc1 |
124,407,358 | COc1ccccc1[C@@H]1CC(=O)c2c(C)ccnc2C1 |
100,530,746 | CCc1ccc(CCC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)N[C@@H](C)CC)cc1 |
144,229,999 | CC1Nc2cc3c(cc2N1)COCC3 |
58,633,063 | COC(=O)[C@H](Cc1cn(Cc2cc(Cl)cc(Cl)c2)c2ccccc12)NC(=O)OC(C)(C)C |
163,898,003 | Cc1cc(C(C)(C)C)cc(C)c1-c1ccnc(-n2c3cc(Oc4cccc(N5[CH]N(c6cccc(-c7c(C(C)C)cc(C(C)C)cc7C(C)C)c6)C=C5)c4)ccc3c3c(C(C)(C)C)cccc32)c1.Cc1cc(C(C)(C)C)cc(C)c1-c1ccnc(-n2c3ccc(C(C)(C)C)cc3c3ccc(Oc4cccc(N5[CH]N(c6cccc(-c7ccccc7)c6)C=C5)c4)cc32)c1.Cc1cccc(C)c1-n1cnnc1-n1c2ccccc2c2ccc(Oc3cccc(N4[CH]N(c5cccc(C(C)(C)C)c5)c5ccc(C(C)(... |
86,303,318 | C=CC[C@@](C)(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C |
53,993,231 | CCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(N)=O |
24,989,847 | Cn1c(=O)ccn(-c2ccc(-n3cc(CNC(=O)c4ccc(Cl)s4)nn3)cc2)c1=O |
161,072,228 | C.C#CC(C)(C)O.CC(C)(O)c1cnnn1[C@H]1C[C@@H](C(=O)NC2(C(=O)C(N)=O)CCCCC2)N(C(=O)[C@@H](CC2CCCCC2)NC(=O)c2ccc3ccccc3c2)C1.CC(C)(O)c1cnnn1[C@H]1C[C@@H](C(=O)NC2(C(O)C(N)=O)CCCCC2)N(C(=O)[C@@H](CC2CCCCC2)NC(=O)c2ccc3ccccc3c2)C1.CP(=O)(O)C=O.NC(=O)C(O)C1(N)CCCCC1.[N-]=[N+]=N[C@H]1C[C@@H](C(=O)NC2(C(O)C(N)=O)CCCCC2)N(C(=O)[C@... |
92,617,747 | Cc1nc(C)c(C(=O)N2CCCC[C@@H]2c2nc(N(C)C)ncc2-c2cccc(F)c2)s1 |
151,258,182 | CC(C)(C)[Ge]1(C(C)(C)C)O[Sn](c2ccccc2)(c2ccccc2)C[Sn](c2ccccc2)(c2ccccc2)O1 |
54,167,204 | COC(=O)c1ccc2c(c1)C(SCCI)c1ccccc1C=C2 |
121,409,842 | C[C@@H](NC(=O)C(=O)c1cn(C)c(C(=O)Nc2ccc(F)c(C#N)c2)c1F)C(C)(F)F |
21,930,772 | C=COC=C.OCCCCCCCCCO |
154,679,795 | C[C@H]1CN(C)CCN1C(=O)c1ccc(-c2cc(-c3n[nH]c4cc(C(F)(F)F)ccc34)on2)cc1 |
1,160,127 | CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc(OC)cc3)N(CC)Cc3ccccc3)cc2c1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.