CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
57,318,501 | Cc1cc(Br)c(N2C=CN3CCN=C32)c(Br)c1 |
46,387,083 | COc1cccc(NC(=O)c2cccc(-c3ccc(Oc4cccc(OC)c4)nn3)c2)c1 |
169,847,567 | CC1(C)c2ccccc2-c2cc(N(c3ccc(-c4nc5c(ccc6ccccc65)o4)cc3)c3ccccc3-c3ccccc3)ccc21 |
40,626,244 | CC(=O)Oc1ccc(N2C(=O)[C@@H]3C(c4ccccc4Cl)=NO[C@H]3C2=O)cc1 |
66,747,105 | COC(=O)CCCCCCC(=O)N[C@H](C(=O)NC(Cc1ccccc1)C(O)C(=O)NC1CC1)C(C)C |
89,715,696 | CCCCOc1c2n(ccc1=O)NC(CO[Si](C)(C)C(C)(C)C)N([C@@H](C)COC)C2=O |
138,632,698 | Cc1cc(Cl)ncc1OCC(=O)NC1=CC(C)(NC(=O)COc2ccc(Cl)c(F)c2)C1 |
96,553,311 | CN(C)[C@H]1CCCC[C@@H]1N(CCN)C1CC1 |
141,412,965 | COC(=O)N[C@H]1CC[C@H]2[C@H](C1)NC(=O)CCCCC[C@H]1N[C@@H]2CN1COCC[Si](C)(C)C |
161,102,602 | CN1CCN(Cc2ncc(CC(=O)N3CCc4ccc(Oc5c(F)cnc6[nH]c(-c7ccncc7)cc56)cc4C3)cc2C(F)(F)F)CC1 |
146,525,886 | C[C@H]1CN(c2ncc(C(F)(F)F)cc2C(=O)Nc2ccnc(S(N)(=O)=O)c2)C[C@H](C(F)(F)F)O1 |
161,789,367 | c1ccc(-c2nc(-n3c4ccccc4c4cc(-c5nc6c(c7ccccc57)c5ccccc5c5sc7ccccc7c65)ccc43)nc3ccccc23)cc1.c1ccc(N(c2ccc(-c3nc4c(c5ccccc35)c3ccccc3c3sc5ccccc5c43)cc2)c2ccc3ccccc3c2)cc1.c1ccc2c(-c3nc(-c4nc5c(c6ccccc46)c4ccccc4c4sc6ccccc6c54)nc4c3oc3ccccc34)cccc2c1 |
159,102,702 | CC(C)C[C@H](CC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCO.CC(C)C[C@H](CC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.COc1ccc(C(Cl)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OCNC(=O)[C@@H](CC(=O)CO)CC(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OCNC(=O)[C@@H](CC(=O)OCC2c3ccccc3-c3ccccc32)CC(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OCNC(=O)[C@@H](N... |
158,996,871 | c1ccc(-c2ccc(N(c3ccc(-c4ccc5ccccc5c4)cc3)c3cccc4c3C3(c5ccccc5-c5ccccc53)c3ccccc3C43c4ccccc4-c4ccccc43)cc2)cc1.c1ccc(-c2ccc(N(c3ccc(-c4cccc5ccccc45)cc3)c3cccc4c3C3(c5ccccc5-c5ccccc53)c3ccccc3C43c4ccccc4-c4ccccc43)cc2)cc1.c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3-c3ccccc3)c3cccc4c3C3(c5ccccc5-c5ccccc53)c3ccccc3C43c4ccccc4-c4ccc... |
163,607,885 | O=C(Cc1ccc2ccccc2c1)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)O |
92,877,159 | CCc1cc2c(N3CCC[C@@H](C(=O)NCCCN4CCN(CC)CC4)C3)ncnc2s1 |
67,047,718 | CC(=O)OCc1cncc(C#Cc2ccccc2)c1 |
100,714,571 | CCCO[C@]1(C(=O)Nc2ccc(OCC(=O)O)cc2)CCC[C@@H](C)C1 |
67,627,509 | CC(C)(C(=O)O)[C@@H]1C=CN=NC2=C1CCC=C2 |
40,802,423 | C[C@H]1CCCCN1C(=O)c1cc(N)ccc1Cl |
66,853,618 | CCCC(=O)N(Cc1ccc(OC(F)(F)F)cc1)c1cc(Cl)cc(-c2nn[nH]n2)c1 |
89,551,992 | CC[C@H]1O[C@@H](N2CC=CCNC2=O)C(F)(F)[C@@H]1C |
24,967,178 | COc1cccc(COc2cc3c(=O)n(C)ccc3cc2OC)c1 |
144,733,591 | CON=C(COc1ccc(COc2ccc(C3(OCC(=O)O)COC3)cc2)cc1)c1ccc(C)cc1 |
69,781,179 | CC(C)C[C@@H](CNC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)Cc1ccccc1 |
144,340,740 | CCCCCCCCCCCCSC(=S)CC(C)(S)C(=O)OCCCC |
124,467,817 | Cc1cc(C(=O)N2CCO[C@@H](CN)C2)ccc1F |
52,534,156 | Cc1ccc(-c2nc(CO/N=C(\N)Cc3ccccc3Cl)no2)cc1 |
5,791,149 | O=[N+]([O-])c1cccc(COc2c(Br)cc(/C=N\O)cc2Br)c1 |
158,065,724 | C.CCc1ccc2oc(=O)c3c(c2c1)OC(N)=C(C#N)C3c1ccc(OC)c(-c2ccc(Cl)c(C(F)(F)F)c2)c1 |
159,454,402 | C=C1O[C@@]2(C)[C@@H](CCCl)C(=O)CC12C(O)[C@@H]1C=CCCC1 |
22,736,421 | COc1cc(-c2cn(C3CCC4(CC3)OCCO4)c3ncnc(N)c23)ccc1N |
134,455,286 | O=C(CBr)NCCN(CCC(=O)ON1C(=O)CCC1=O)P(=O)(O)O |
40,493,991 | Cc1ccc(C(=O)[C@@H](C)n2cnc3c2c(=O)n(C)c(=O)n3C)cc1 |
130,398,140 | c1ccc(-n2c3ccccc3c3cc4c(cc32)sc2c4ccc3c4ccccc4[nH]c32)cc1 |
160,719,224 | CC(C)(C)OC(=O)NCc1ccc(N)cc1.CC(C)(C)OC(=O)NCc1ccc(NCCF)cc1.CCCF.CF.Cc1ccc(S(=O)(=O)N2c3ccccc3CC(=O)[C@H]2CC(=O)NCc2ccc(NCCF)cc2)cc1.Cc1ccc(S(=O)(=O)N2c3ccccc3CC(=O)[C@H]2CC(=O)O)cc1.NCc1ccc(NCCF)cc1.O=COO |
20,942,335 | Cc1cc(C)cc(OCCSc2nc(-c3ccccc3F)nc3cc(=O)[nH]n23)c1 |
145,098,885 | CCOc1ccc(/C=C/c2cnc(-c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N[C@H](C)C(=O)O)cc3)nc2)cc1 |
974,272 | COc1ccc(S(=O)(=O)Nc2ccccc2F)cc1Cl |
163,467,548 | CCCCCCCCCCCCCCCCCCOC[C@@H](COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)OCc1ccccc1.CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ccnn23)[C@H](O)[C@@H]1O)OCc1ccc(F)c(Cl)c1 |
44,589,563 | C[S+](C)CC(=O)CC[C@H](NC(=O)[C@H](CCCCN)NC(=O)OCc1ccccc1)C(=O)O |
89,013,271 | CC1(C)c2cc(/C=C/c3ccc(N(c4ccccc4)c4ccc5ccccc5c4)cc3)ccc2-c2ccc(B(c3ccccc3)c3ccc4ccccc4c3)cc21 |
140,940,295 | CCCc1cccc(Cc2cccc(Cc3cccc(C)c3)c2)c1 |
68,350,826 | NC(=O)c1nnc2[nH]cc3c2c1-c1ccccc1NC3C1CCNCC1 |
122,701,247 | COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)[C@@H](C)C(=O)N2CCCC2)cc1 |
171,043,350 | N#Cc1c(N)ccc(-c2ccc3c(c2)C(=O)N(c2cc(C(F)(F)F)c(N4C(=O)c5ccc(-c6ccc(N)c(C#N)c6C#N)cc5C4=O)c(C(F)(F)F)c2)C3=O)c1C#N |
20,609,033 | CC(CC1(c2ccc(-c3cccc(C#N)c3)cc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)Nc1ccc(F)c(F)c1 |
135,130,425 | CC(C)C1CCCC(N2CCCC(F)(F)C2)C1 |
66,960,080 | COc1cc2c(cc1OC(OC)S(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 |
5,391,951 | C/C(=N/NC(=O)c1cccc(Br)c1)C(C)(C)C |
129,063,399 | c1cc(-c2ccc(-c3cnc4c5ccccc5c5ccccc5c4n3)cc2)cc(-c2ccc(-c3cccc4c3oc3ccccc34)cc2)c1 |
141,577,266 | COC(=O)c1ccc(OCC(C)(O)C[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C)cc1 |
20,230,724 | CCc1cc(CCCC(=O)O)c(OC)c(OC)c1 |
140,734,308 | CN(Cc1cccnc1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c3ccc(C4CC4)nc3)N2C(=O)OC(C)(C)C)cc1 |
17,680,924 | CCN(Cc1nc(-c2cccs2)no1)C(=O)COc1ccccc1C |
163,457,745 | O=C(O)C1CC2CCC1CC(C(=O)O)C1CCC(CC1C(=O)O)C2C(=O)O |
95,901,478 | Cc1ccc(C)c(OCc2nnc(S[C@H]3C[C@H](C)OC3=O)o2)c1 |
89,140,725 | O=C(O)COCCOCC(=O)Nc1cc(S(=O)(=O)O)cc2c1=C(S(=O)(=O)O)CC(S(=O)(=O)O)C=2 |
140,061,868 | N#CC(=NO)c1ccccc1CC1OCCO1 |
19,781,959 | CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccc(N(C)C)cc2)OC(C)C(C)O1 |
9,004,919 | Cc1ccc(C)c(N2C[C@H](C(=O)Nc3cccc(Cl)c3C)CC2=O)c1 |
7,208,121 | Cc1cccc2sc(N(CCN(C)C)C(=O)c3ccc(Cl)s3)nc12 |
155,269,942 | CCc1cc(N2C[C@@H]3C[C@H]2CN3C)ccc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCOC2=O)n1 |
98,240,139 | CCOC(=O)[C@H]1CCCN(C(=O)c2cc3scc(Br)c3n2Cc2ccc(C(F)(F)F)cc2)C1 |
168,874,503 | CCc1ccc2c(P(C)(C)=O)c(Nc3nc(Nc4cc(CC)c(N5CCC(N6CCN(C(=O)[C@@H]7CCN(c8cc(F)c([C@H]9CCC(=O)NC9=O)c(F)c8)C7)CC6)CC5)cc4OC(F)(F)F)ncc3Br)ccc2n1 |
125,157,380 | O=C(c1cccc(-c2ccc(O)c(Cl)c2)c1)N1CCCC[C@@H]1CO |
171,102,955 | N#CB1CCC2(CCN(c3ccc(C=O)c(O)c3)C2)C1 |
169,083,893 | CC(C)(C)OC(=O)CCOc1ccccc1-c1cccc(CC2C(NS(=O)(=O)C3CC3)CCCN2C(=O)OC(C)(C)C)c1 |
85,473,355 | CN1CCCC(CN(C)c2cc(-c3n[nH]c4ccccc34)ccn2)C1 |
145,978,615 | CC(C)c1cc2c(cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)Nc1cccc(F)c1)[C@@]1(C)CCC[C@@](C)(C(=O)N[C@H](Cc3ccccc3)C(=O)Nc3cccc(F)c3)[C@@H]1CC2 |
163,627,962 | O=[N+]([O-])c1cccc(-c2cnc(N/N=C\c3ccc(F)cc3)nc2)c1 |
142,499,509 | C[C@H]1CO/C(=C2/NCCO2)N1 |
13,304,122 | O=C1CSC(c2cccnc2)N1c1ccc([N+](=O)[O-])cc1 |
103,844 | Cc1ccc2c(c1)N(CCO)C(C)CC2 |
52,314,409 | O=C(c1ccccn1)N1CCN(C[C@H](O)c2cccs2)CC1 |
121,581,075 | COc1ccc2occ(C(=O)NCCc3nc4ccccc4[nH]3)c2c1 |
68,371,205 | COC1CCC2(CC1)Oc1ccccc1C21N=C(N)N(C)C1=O |
137,093,731 | Cc1ccccc1/N=C1\NC(=O)/C(=C/c2ccc(OCC(=O)N3CCOCC3)c(Br)c2)S1 |
19,687,883 | CC(C)c1cccc(C(C)C)c1NC(=S)NC1CC1 |
138,596,643 | CCc1cc(-c2ccc(N)c(CC)c2)ccc1N.Cc1cc(-c2ccc(N)c(C)c2)ccc1N |
169,682,704 | C=C/C=C(\C/C=C\CNC)C(/C(C=C)=C/CC/C=C(\CC)N(C)C)c1ccc(NC(/C=C\C)=C/CC)c2ccccc12 |
72,913,285 | COc1ccc([C@@H]2CN(C(=O)CN3CC(=O)NC3=O)[C@@H]3C4CCN(CC4)[C@@H]32)cc1 |
89,505,088 | CCn1c2cc3c(c(N(c4ccccc4)c4ccccc4)ccc3n(CC)c3cc4c(c(N(c5ccccc5)c5ccccc5)ccc41)c1ccc(F)cc13)c1ccc(F)cc12 |
97,583,619 | C[C@H](NC(=O)NC[C@@H](O)c1cnn(C)c1)c1ccc(F)cc1Cl |
99,670,423 | O=C(CCCN1C(=O)/C(=C2\SC(=S)N(CCCC(=O)N3CC[C@@H](c4ccccc4)C3)C2=O)SC1=S)N1CC[C@@H](c2ccccc2)C1 |
162,502,296 | CC#Cc1cc(C)c(C2C(=O)CC3(CC2=O)CN(C(=O)C(F)F)C3)c(C)c1 |
158,576,187 | CN[C@H](CC(C)C)C(=O)NC1C(=O)C[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)C[C@H]3C(=O)C[C@H](C(=O)N[C@@H](OC=O)c4cc(O)cc(O)c4C4=C(O)CCC3=C4)[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)(N)[C@H](O)[C@@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O |
169,279,477 | c1cc2cn[nH]c2cc1C1Nc2ccc3[nH]ncc3c2C2C3CCC(C3)C12 |
21,827,796 | COc1cc([C@H]2O[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@H](C)[C@@H]2C)cc(OC)c1OC |
136,946,266 | CCNCc1cncc(-c2cc3c(-c4nc5c(-c6cc(F)cc(CNCN(C)C)c6)nccc5[nH]4)n[nH]c3cn2)c1 |
166,058,456 | CCS(=O)(=O)c1ccc([C@H](CC#N)NC(=O)c2ccc(N3CC[C@H](Oc4ccc(C(F)(F)F)cc4)C3)cc2F)cc1 |
56,751,818 | COc1ccc(-c2nc(Cn3ccnc3)c(C)o2)c(OC)c1C |
96,519,492 | O[C@H](C[C@@H]1CCCN1Cc1ccccn1)c1ccccc1 |
6,471,321 | CCOc1ccc(S(=O)(=O)N(CC)CC(=O)N2CCCC2)cc1 |
117,922,589 | COC(=O)c1c(Cc2ccc(C(=O)NC3[C@H]4CC5C[C@H]3CC(O)(C5)C4)cc2)c(=O)c2ccc(C(F)(F)F)nc2n1-c1ccccc1 |
17,612,468 | COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1C(=O)N1CCOCC1 |
1,222,016 | COc1cc(NC(=O)c2ccc(Cn3nc(C)c(Br)c3C)o2)cc(OC)c1OC |
15,152,249 | COc1cc2c(cc1OC)C(Cc1ccccc1CC(=O)O)NCC2 |
135,170,715 | C[C@]1(Cc2ccccc2)CC[C@H](O)CN1C(=O)O |
163,455,772 | C/C=C/C[C@@H]1NC(=O)[C@H](CC(C)C)N2C(=O)[C@H](C[C@H](C)[C@@H]2O)N(C)C(=O)[C@H](C)CC(=O)[C@H](Cc2ccc(O)c([N+](=O)[O-])c2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2cn(C(C)(C)[C@H]3CO3)c3ccccc23)NC1=O.C/C=C/C[C@@H]1NC(=O)[C@H](CC(C)C)N2C(=O)[C@H](C[C@H](C)[C@H]2O)N(C)C(=O)[C@H](C)CC(=O)[C@H](Cc2ccc(O)c([N+](=O)[O-])c2)NC(=O)[C... |
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