CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
157,499,964 | COCC1(O)CCN(c2ccc(Nc3ccc(-c4cnc5cc(F)ccn45)c4c3C(=O)NC4)nc2)CC1.Cc1ccn2c(-c3ccc(Nc4ccc(N5CCC(O)(CN6CCOCC6)CC5)cn4)c4c3CNC4=O)cnc2c1F |
46,263,570 | Cc1ccc(NC(=O)c2sc(-n3nc(C)c(Cc4ccccc4)c3C)nc2C)cc1 |
117,894,107 | CCCCCNC(=O)OC(COc1ccc(C2(c3ccc(OCC4CO4)cc3)c3ccccc3-c3ccccc32)cc1)COc1ccc(C2(c3ccc(OCC4CO4)cc3)c3ccccc3-c3ccccc32)cc1 |
21,980,924 | Cn1c2c(c3cc([N+](=O)[O-])ccc31)C1C(=O)NC(=O)C1C(c1ccccc1Cl)C2 |
19,086,806 | C[Si](C)(C)CC(O)(CBr)c1ccccc1F |
119,491,280 | CNC1CCCN(C(=O)C2CCN(c3cc(Cl)ccc3Cl)C2=O)C1 |
157,229,021 | COC(=O)c1nc(C)c2cc(Oc3ccccc3)ccc2c1O.COC(=O)c1nc(COC(C)=O)c2cc(Oc3ccccc3)ccc2c1O.Cc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3ccccc3)cc12 |
5,043,713 | Cc1ccn2c(Nc3ccccc3C)c(-c3ccc(Cl)cc3)nc2c1 |
53,956,356 | NC(=O)N(O)C1CCCc2cc(Oc3ccccc3)ccc21 |
59,873,227 | CCCCC1(CCCC)C[S+]([O-])c2ccc(N(C)C)cc2[C@@H](c2ccccc2)[C@H]1O |
117,609,346 | O=C(NCCN1C(=O)C=CC1=O)O[C@@H](CO)CNC(=O)N(C[C@@H]1CNC[C@@H]1F)[C@@H](c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C1CCOCC1 |
57,781,362 | CC(=C/[C@H](C)C/C=C/C(C)=C/[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C/C(C)=C/C(=O)NCCS)/C=C/[C@@H]1OC(=O)C=C[C@@H]1C |
134,528,885 | O=C(O)c1ccc(NC(=O)N2C3CCC2CC(OCc2c(-c4ccccc4OC(F)(F)F)noc2C2CC2)C3)c(OC(F)(F)F)c1 |
61,748,346 | CC(O)CCc1cccc(C(F)(F)F)c1 |
88,994,723 | C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@](C)(O)CCCC(C)CO)C[C@H](O)C[C@H]1O |
70,009,863 | C[C@@H]1CCCN1CCc1cc2c(C3C[C@]34C3=CC=CCC3=CSc3ccccc34)cccc2o1 |
167,362,170 | O=S1(=O)c2ccccc2N(c2ccccc2Br)c2c(Br)cccc21 |
169,976,432 | COc1ncc(-c2nc3c(C)nc(NC(=O)C4CC4)nc3s2)cc1NS(=O)(=O)c1ccc(F)cc1F |
4,780,470 | CCN(CC)S(=O)(=O)c1cc(NC(=O)C2CCCC2)ccc1Cl |
134,308,646 | CCCCCCCC(C)(CCCCCC)NCCN |
21,554,547 | CC(C)(S)c1ccccc1O |
166,019,833 | c1cc2c3c(cccc3c1)-c1cc(-c3ccc4ccc(-c5cc6ccccc6c6ccccc56)cc4c3)ccc1-2 |
155,678,699 | Nc1nc(-c2ccc[nH]2)c(-c2ccc(=O)n(CCCO)c2)nc1C(=O)NCc1c(F)cccc1F |
20,996,544 | CN(CCc1ccncc1)C(=O)c1ccc(N2C(=O)CCS2(=O)=O)cc1 |
68,428,285 | O=C(/C=C/c1ccco1)N1CC[C@@](O)(c2ccccc2)[C@@H]2CCCCC21 |
156,444,437 | CC(C)(CCCCCCF)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C(=O)O)C[C@@H]21 |
40,451,791 | Cc1ccc(N[C@@]2(C)CC(=O)N(c3ccccc3)O2)cc1 |
92,852,828 | CSc1ncc2c(n1)-c1ccccc1O[C@@H]2N1CCCC1 |
163,877,234 | CC(C)c1ccc(N[C@H]2CCC[C@H](C(=O)O)C2)cc1 |
87,951,115 | COC(=O)Oc1csc(NC(=O)[C@H](CC2CCCCC2)N2C(=O)N[C@H](Cc3ccc(Cl)cc3)C2=O)n1 |
87,979,887 | CCCC(=O)OCC(O)(CS)C(C)S |
69,318,884 | CC(C)(C)Nc1c(-c2ccc(C#Cc3cnc([Si](c4ccccc4)(c4ccccc4)C(C)(C)C)s3)s2)nc2ccccn12 |
146,204,410 | CC[C@H](C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)C(Cc2ccc(O)cc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O |
66,631,763 | C=C(C)C(=O)OCCC1CC(C)O1 |
40,160,734 | CC(C)c1nn(CN2c3ccc([N+](=O)[O-])cc3C[C@H]2C)c(=S)n1C1CC1 |
164,574,683 | CC.CCC/C=C/C(=C\N=C(/C)N1CCN(CCOCCN)CC1)c1nc2c(CCC)c(Cl)c(C)nc2cc1F.CCc1cc(C#N)ccc1F |
88,047,963 | O=Cc1ccc(C(=O)Sc2cc(Cl)cc(Cl)c2)o1 |
89,068,573 | CC[Si](CC)(CC)O[C@H]1CCC[C@]2(C)[C@@H]([C@@H](C)CC=O)CC[C@@H]12 |
163,224,991 | COC(=O)c1cccc(OCCCC(=O)NCC(=O)O)c1 |
143,379,007 | CCNC(=O)CCN(CCC(=O)NCC)CCN(CCNCCN(CCC(=O)NC)CCC(=O)NC)CCC(=O)NC |
59,004,264 | COc1ccc2oc(=O)c3cnn(CC(=O)NCCN(C)C4CCCCC4)c3c2c1 |
58,877,711 | CC(=O)N(C)[C@@H]1CCCN(CC(C)(C)C)C1 |
124,406,197 | C[C@H](N)C(=O)N1CCN2CCC[C@@H]2C1 |
17,968,756 | CCCCc1ccc(Br)c(O)c1O |
88,711,025 | CCS[C@]12SC(Sc3ncccn3)=C(C(=O)O)N1C(=O)[C@@H]2C(C)O |
154,687,039 | CCCS(=O)(=O)Nc1ccc(-c2cc(C)c3nc(NC4CCC(N(C)C)CC4)ncc3n2)cc1F |
6,446,408 | CC(C)(C)C(O)/C=C/c1ccncc1 |
134,458,737 | CCCCC(I)(CC)SC1CC(=O)N(C(CN)C(=O)NCCC(=O)Nc2cc(COC(=O)Nc3cccc(C(=O)N4CCC(CCCCNC(=O)/C=C/c5cccnc5)CC4)c3)ccc2OC2OC(C(=O)O)C(O)C(O)C2O)C1=O |
7,646,882 | CC(C)c1ccc(OCc2nnc(SCC(=O)N3[C@H](C)CCC[C@@H]3C)n2N)cc1 |
90,377,524 | Oc1cc(O)c2c(c1)c1c(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccccc4)cc3)cccc1n2-c1ccccc1 |
170,533,208 | [C-]#[N+]c1ccc(-n2c3ccccc3c3ccc4c(c5ccccc5n4-c4ccccc4)c32)c(-c2nc(-c3ccccc3-c3cccc(C#N)c3)nc(-n3c4ccccc4c4ccccc43)n2)c1 |
122,680,580 | CC(C)(C)OC(=O)N1CCC2(S(=O)(=O)c3ccc(I)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3N(C(=O)OC(C)(C)I)CC12 |
156,361,360 | C=C1N(c2ccc(N3CCN(c4ccc(OC)cc4)CC3)cc2)C=NN1C(CC)CC |
129,076,103 | C1=CC(c2ccc(-c3cccc(-c4ccc5c6ccccc6c6nccnc6c5c4)c3)cc2)CC(c2cccc3c4c(sc23)CCC=C4)=C1 |
58,099,217 | Cc1ccc(-c2cc(F)cc(F)c2N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5c(F)cc(F)cc5-c5ccc(C)cc5C)ccc5ccc2c3c54)c(C)c1 |
58,892,335 | OB(O)c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)c(Cl)c1 |
53,656,840 | COc1ccc(-c2nc(-c3ccc(N(O)C(N)=O)cc3)oc2-c2ccc(S(N)(=O)=O)cc2)cc1Cl |
15,377,787 | CCCCCCCCOc1c(OC(C)=O)c(=O)oc2cc(O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)ccc12 |
68,499,472 | CC(C(N)=O)c1cccc2c1CCCC2 |
159,596,399 | CC(C(=O)OC(C)(C)C)c1ccc(N2Cc3ccc(CS(=O)(=O)c4ccccc4)cc3C2=O)cc1 |
46,358,271 | COC(=O)c1cnc(N2CCCCC2C)c2ccccc12 |
2,040,613 | C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cccc(Br)c1 |
87,115,363 | CCCCCN(Cc1ccc(-c2ccccc2C(=O)O)cc1)C(=O)N1CC(NC(=O)C(Cc2ccccc2)C(=O)NO)CC1(Cc1ccccc1)C(=O)O |
127,019,892 | N#Cc1ccc(NCC(=O)O)cc1F |
135,912,321 | COc1ccccc1-n1c(O)c(/C=N/[C@@H]2CCCC[C@@H]2N)c(=O)[nH]c1=S |
19,364,031 | COc1ccc(CC2=C(c3ccc4nsnc4c3)C(=O)OC2(O)c2ccc3c(c2)OCO3)cc1 |
41,013,599 | C[C@H](OC(=O)c1ccc2c(c1)OCO2)C(=O)Nc1sccc1C(N)=O |
140,463,758 | CC(C)(C)OC(=O)N[C@@H](CCc1ccccc1)C(=O)Nc1cncc(/C=C/c2ccncc2)c1 |
60,205,072 | Cc1cc([P+](=O)c2c(C(N)=O)[nH]c3ccc(Cl)cc23)cc(/C=C/C#N)c1C |
87,660,577 | COc1ccc(-c2ccnc3c2c(/C=C2/Oc4cccc(O)c4C2=O)cn3C)cn1 |
100,725,409 | Cc1ccc(CC[C@@H](C)NC(=O)NCc2ncnn2C(C)(C)C)o1 |
161,267,548 | Brc1ccc2oc3ccc(-c4ccc5oc6ccccc6c5c4)cc3c2c1.O[B]Oc1ccc2oc3ccc(-c4ccc5oc6ccccc6c5c4)cc3c2c1 |
88,421,856 | C=CC(=O)O.C=CC(=O)OC.C=CC(N)=O |
145,554,143 | C/C=C\c1c(COC(C)=O)cccc1C(C)C.CC |
166,151,713 | CC.CCCOCCCC(=O)NCCS(C)(=O)=O.CS |
170,362,626 | Cc1ccc(C#N)c(C2CC(NC(=O)c3cnn(C(C)c4cnc(N5CCC(C)C5=O)c(P)c4C)c3)C2)c1 |
166,625,596 | CCc1ccc(CO/N=c2/ccn([C@@H]3O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]3O)c(=O)n2C)cc1 |
18,653,955 | CCOC(OCC)P(=O)(O)C[C@@H](O)CN[C@H](C)c1cccc(C(=O)O)c1 |
130,209,627 | Nc1nc2c(Cl)cccc2c2nc(CC=O)nn12 |
122,505,139 | CCS(=O)(=O)c1ccc(Cl)cc1N(C(=O)OC(C)(C)C)n1cnc2c(Br)c(C)c(Br)cc2c1=O |
132,037,131 | CCCC(CC)NC(=O)C1=CCC(OC)C(C)=C1 |
118,545,438 | C[C@@H](O)c1cnc2ccc(CCCC(=O)OC(C)(C)C)cc2c1 |
16,837,243 | CCN1CCCc2cc(CCNC(=O)c3ccccc3C(F)(F)F)ccc21 |
144,272,084 | C=CCC/C=C(\C)CCN1CCCC(c2ccc(F)cc2)C1.CCC1(c2cccc(C#N)c2)C=C(C)NNC1 |
125,074,906 | Cc1ccccc1CN(C(=O)CN(c1ccccc1Cl)S(C)(=O)=O)[C@H](Cc1ccccc1)C(=O)NC(C)C |
49,858,201 | CCN(CC)CCn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(Cl)ccc2OC)n1 |
31,288,004 | O=C(N[C@@H]1CCOc2ccccc21)C1CCN([C@@H]2CCS(=O)(=O)C2)CC1 |
170,943,251 | C#CC(C)(C)N1C=CC(NC(=O)CC2CCCC2)=CC1 |
53,867,635 | OCc1ccc(SCCl)cc1 |
118,232,880 | COc1ccc(F)c(-c2cc(CO)cn3nc(C(C)C)nc23)c1 |
89,069,440 | C=C1C=C(CC)c2c(nc(OCCOCc3ccccc3)[nH]c2=O)O1 |
29,080,768 | CCCSCC(=O)N1CCC(N)CC1 |
13,402,089 | O=C(O)CCCCCCCCCCCCCCCCc1cccs1 |
168,965,016 | COc1cc(N)c(Br)cc1-c1ccc(F)cc1 |
164,612,185 | CC(C)[C@H]1c2nc(-c3ccccc3)cn2CCN1C(=O)[C@@H](N)CS |
155,003,091 | N#CC(C#N)=C1C2=C(C(=C(C#N)C#N)c3c2cccc3-c2ccc(C(F)(F)F)cc2C#N)c2cccc(-c3ccc(C(F)(F)F)cc3C#N)c21 |
166,161,959 | CCOC(=O)c1cc2[nH]c(=O)c3ccc(C(F)(F)F)nc3n2n1 |
153,381,950 | COc1ccc(Br)c2sc(N3CC4CCCC(C3)N4C(=O)OC(C)(C)C)nc12 |
163,797,006 | c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccc(C56CC78CCC9(C5)C6C79C8)cc4)n3)c2)cc1 |
42,308,219 | CCCCCCOc1c(Br)cc(/C=N/O)cc1OC |
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