CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
138,681,283 | CNS(=O)(=O)c1cccc(OCC(O)CN[C@H]2COC3(CCN(S(=O)(=O)c4ccc5c(c4)C(=O)C(=O)N5)CC3)C2)c1 |
153,438,848 | COc1cnc2c(-c3nc4c(Cl)cc5c(c4s3)OC[C@H](COC(=O)Nc3ccnc(CO)c3)O5)cc(C)cc2n1 |
59,989,148 | O=C1C[C@H](O)CN1C1CCN(Cc2ccc(Oc3nc4ccccc4s3)cc2)CC1 |
5,310,490 | CCc1nnc(NC(=O)C(C)Sc2ccccc2)s1 |
60,135,585 | ClCCCN1C[C@H]2C[C@@]2(c2ccc(Br)cc2)C1 |
137,645,776 | COc1ccc(-c2cn3ccnc(NC(=O)c4ccccc4)c3n2)cc1 |
143,563,923 | COC1C=C(C(C)C=O)C(CCN)=CC1 |
19,625,341 | Cc1nn(CC(=O)O)c2nc(-c3cccs3)cc(C(F)F)c12 |
2,487,050 | Cc1nc2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2s1 |
139,909,126 | CCCCCCSCC(=O)OCCn1c(=O)n(CCOC(=O)CSCCCCCC)c(=O)n(CCOC(=O)CSCCCCCC)c1=O |
7,340,638 | O=C1NC(=O)N(c2ccc(F)cc2)C(=O)[C@@H]1/C=N/Cc1ccccc1 |
59,089,993 | N#Cc1ccc([N+](=O)[O-])c(CN([C@H](CO)Cc2ccccc2)S(=O)(=O)C2=CC=CC2)c1 |
5,538,070 | COc1cccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2Cc2cccnc2)c1OC |
158,837,033 | C.C.CC(=O)c1cnc(Cl)c(Cl)c1.CNOC.CON(C)C(=O)c1cnc(Cl)c(Cl)c1.O=C(Cl)c1cnc(Cl)c(Cl)c1 |
157,502,805 | C.Clc1cc2cc(c1)-c1cnn3ccc(nc13)NCCOCCO2.c1cc2cc(n1)NCCOCCCc1ccc3ncc-2n3n1 |
141,036,740 | O=[N+]([O-])c1cnc(NC2(O)CCCC2)nc1 |
142,683,928 | COC(=O)c1cc(NCCCc2ccc(C)cc2)ccc1OC(C)=O |
160,023,571 | COC(=O)c1cc(N)c(C)c([N+](=O)[O-])c1Br.COC(=O)c1cc(N)c2cnn(C)c2c1C.COC(=O)c1cc([N+](=O)[O-])c2cn[nH]c2c1Br.COC(=O)c1cc([N+](=O)[O-])c2cnn(C)c2c1Br.COC(=O)c1cc([N+](=O)[O-])c2cnn(C)c2c1C |
154,215,413 | CCC(=O)NCC(=O)c1ccc(Sc2ccccc2)cc1 |
139,952,434 | CCCCCCCCCCCCCCCN(CC)CCCCOC(=O)Nc1ccc(NC(=O)OCCCCN(CC)CCCCCCCCCCCCCCC)cc1 |
76,317,031 | COc1cccc(-c2nnc(-c3cc([N+](=O)[O-])cn3C)o2)c1 |
22,333,890 | CCOC(=O)c1cnc2cc(Cl)c(OC)cc2c1Nc1ccc(F)cc1F |
50,991,686 | CC(=O)N1C[C@@H](O)[C@H](NC(=O)c2c(C)[nH]c3c(-c4c(OCC5CC5)ccc5c4OCO5)ncnc23)C1 |
37,549,612 | O=C(OCc1nc(-c2ccc(Cl)cc2)no1)c1ccoc1 |
89,669,534 | CC(C)(C)OC(=O)NC1C=CC(c2snc(Cl)c2C#N)=CC1 |
54,406,749 | CCOC(=O)c1ncc2[nH]c3ccc(I)cc3c2c1CC |
117,649,007 | CC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(N(C)C)c4CC3CC2[C@H](N(C)C)C1=O |
58,297,999 | COc1ccc(NC(=O)C(/N=N/c2ccc(N)cc2)C(C)=O)cc1 |
162,526,152 | NC(=O)C12CC3CC4(C1)C(CC4(c1ccccc1)C2)C31CC1.[H][H] |
69,584,064 | CS(=O)(=O)c1cc(NC(=O)[C@H]2C[C@@H](O)CN2C(=O)Nc2ccc(Cl)cc2)ccc1-c1ccccc1 |
89,909,623 | C#C/C(C(=O)OC)=C1/C=C(NCC(CC)CCCC)CC(C)(C)C1 |
71,986,345 | Cc1ccccc1CNC(=O)COc1cccc(-n2cncn2)c1 |
66,787,273 | O=C1N(c2ccc(OC(F)(F)F)cc2)CCC12CCN(S(=O)(=O)c1cccnc1OCc1ccccc1)CC2 |
41,186,879 | CCOC(=O)[C@@H](C)N1C(=O)S/C(=C\c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)C1=O |
91,794,332 | O=C(O)COc1ccc(-c2ccccn2)cc1CN1CCCCCC1 |
59,205,703 | O=C(COc1ccc(C(=O)Nc2ccncc2)cc1)Nc1ccc2cnccc2c1 |
68,824,924 | COc1cc(N)c(Cl)cc1C(=O)N1CCC(Cc2ccccc2NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(C)cc2)CC1 |
154,353,315 | C=CCC(CC(OCC(CC)CCCC)OCC(CC)CCCC)OCC(CC)CCCC |
157,114,007 | Cc1cccc(S(=O)(=O)N2C[C@@H](NC(=O)OC(C)C)Cc3ncc(CC(=O)c4c(Cl)cccc4Cl)cc32)c1 |
57,149,368 | COC(=O)c1ccc2c(CCCCN3CC=C(c4ccccc4)CC3)c[nH]c2c1 |
25,168,593 | COc1ccc2cccc(C(CF)CNC(C)=O)c2c1 |
87,272,650 | CCC1(CC)CCC1COC(=O)c1c(Cl)c(Cl)cc(Cl)c1OC(=O)C(=O)Oc1c(Cl)cc(Cl)c(Cl)c1C(=O)OCC1CCC1(CC)CC |
91,861,345 | CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1O |
156,115,011 | O=C(O)CCc1ccc2c(C(=O)[C@H](NCCc3ccc(F)cc3)c3ccccc3)c[nH]c2c1 |
89,431,543 | CCCC(=O)N(CCC)CCOc1cccc2c1C(N)=NS(=O)(=O)N2 |
59,485,258 | CCCN(Cc1ccc(C)cc1)c1nc(=O)c2ccccc2s1 |
156,848,336 | Cc1c(F)c(F)cc2c1c(=O)c(C(=O)OCCCC(C)C)cn2C1CC1 |
118,417,986 | CN(C)C(=O)Cn1nc2c(F)cc(N3CC[C@@H](Oc4ccc(C(=O)CC5CC5)cc4)C3=O)cn2c1=O |
59,133,317 | Cc1ccc(N(c2ccccc2)c2c3ccccc3c(-c3ccccc3)c3ccccc23)cc1 |
24,245,085 | CNC(=O)c1ccc(Sc2ccc(NC(C)=O)cc2)nc1 |
947,036 | C[C@H](Br)C(=O)Nc1sc2c(c1C#N)CC(C)(C)OC2 |
46,228,459 | O=C(Nc1cccc(Oc2cccc3[nH]c(=O)[nH]c23)c1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 |
159,067,844 | CC(C)(C)OC(=O)N1CCC(Oc2c(CO)cnc3sc(CC(F)(F)F)cc23)CC1.N#CC1=Cc2cc(CN3CCC(Nc4c(CO)cnc5sc(CC(F)(F)F)cc45)CC3)ccc2C1 |
92,622,113 | CCC(=O)N1CCCC[C@@H]1c1nc(C)c2c(n1)N(CCc1ccccc1)CCC2 |
154,642,945 | CC(C)CSSC(C)(C)C.CC(Cl)(Cl)Cl |
122,516,899 | NCc1cc(Oc2cccc(C(=O)NCC3CCC(=O)N3)c2)nc(C(F)(F)F)c1 |
155,332,471 | C[C@H]1[C@@H]2COP(=O)(O)O[C@@H]3[C@@H](COP(=O)(O)O[C@H]2[C@@H](O)[C@@H]1n1cnc2c(=O)[nH]c(N)nc21)OC(n1cnc2c(N)ncnc21)[C@@H]3F |
170,715,044 | COc1nc(N2CC3C[C@@H](O)C3C2)c2cnc(-c3cc(O)cc4cccc(Cl)c34)c(F)c2n1.C[C@@]12CCCN1CC(F)C2 |
57,671,451 | CC(C)CNCCSC(C)C |
163,260,493 | NC(O)N(Cc1ccccc1)C(=O)Nc1ccc(OC(F)(F)F)cc1 |
167,455,893 | CC(C)C[C@H](NC(=O)O[C@H](c1ccccc1)C(F)(F)c1cccc(C(C)C)c1)C(=O)N[C@H](CO)C[C@@H]1CCNC1=O |
68,457,466 | N#Cc1sc2c(ccc(=O)n2C2CC2)c1N |
164,122,665 | O=S1(=O)C(c2ccc(-n3nc(-c4ccccc4)cc3-c3ccccc3)cc2)=CC=C1c1ccc(-n2nc(-c3ccccc3)cc2-c2ccccc2)cc1 |
131,794,934 | CCCCCC/C=C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC(C)C |
97,557,553 | Cc1ncc([N+](=O)[O-])cc1C(=O)N1CCC[C@@H]1CC(C)(C)C |
156,952,445 | CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC |
137,140,128 | Cc1nc([C@@H]2CN(CCCOc3ccccc3F)CCO2)cc(=O)[nH]1 |
6,957,949 | C[C@H](NC(=O)Nc1cccc(C(F)(F)F)c1)[C@H]1C[C@@H]2CC[C@@H]1C2 |
152,526,712 | Cc1nn(C2CN(C[C@H]3CN(c4ccc(C#N)c5ncccc45)C[C@@H](C)O3)C2)c2c1CNCC2 |
136,745,517 | CCOC(=O)[C@@H](C(C)=O)/C(=N/Nc1ccccc1[N+](=O)[O-])NC(C)=O |
98,455,231 | FC1(F)C(F)(F)C(F)(F)[C@]2(F)O[C@@]2(F)C1(F)F |
158,977,406 | C=C1CCC(N2Cc3cc(N4CCN(CCC5CC(Oc6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7c7ccccc7)cc6)C5)CC4)ccc3C2=O)C(=O)N1.C=C1CC[C@H](N2Cc3cc(N4CCN(CCC5CCN(c6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7c7ccccc7)cc6)CC5)CC4)ccc3C2=O)C(=O)N1.O=C1CCC(N2C(=O)c3cccc(CCCCC4CCN(CCOc5ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccccc6)cc5)C4)c3C2=O)C(=O)C1.O=C1CCC(N2Cc3cc(... |
143,118,052 | COC1CCOC(C)[C@@H]1O |
137,374,341 | O=C(C1CC1)N1CCC2(CC[C@@H]([C@H]3c4ccccc4-c4cncn43)[C@H]2O)CC1 |
91,954,217 | COCCNS(=O)(=O)Cc1cccc(NC(=O)c2cc(-c3ccc(OC)cc3)on2)c1 |
155,134,515 | O=C(Nc1ccc2[nH]nc(-c3ccoc3)c2c1)c1ccc2nccn2c1 |
124,981,791 | CCc1nccn1CC(=O)NC[C@@]1(O)CCCN(c2ccccn2)C1 |
67,278,864 | CC(C)(C)OC(=O)c1cccc(COc2ccc3c(=O)c(-c4ccc([N+](=O)[O-])cc4)coc3c2)c1 |
110,084,217 | CC(C)N1CCC2(CC1)NC(=O)N(C1CCN(C(=O)C3CCCCC3)CC1)C2=O |
163,495,847 | Cc1cc(N2CCN(C)CC2)cc2ccc(NC(=O)CCNC(=O)OC(C)(C)C)cc12 |
162,697,664 | CC(C)c1ccc(N2CCN(CCCCCCC(=O)NO)CC2)cn1 |
97,231,440 | CCS(=O)(=O)CCN[C@@H]1CCCSc2ccc(Cl)cc21 |
68,971,251 | COc1ccc(C)cc1C(=O)N1CCC(Nc2cnc3ccccc3n2)C1 |
154,406,829 | COc1ccc(C(NC(=O)CN2CCC(=O)CC2)C(=O)Nc2ccc([Si](C)(C)C)cc2)cc1 |
94,174,898 | CCN(C[C@H]1CCOC1)C(=O)c1cc(C)nc2c1cnn2C(C)C |
22,607,117 | NCC(c1ccc2ccccc2c1)c1ccc2c(-c3ccncc3)[nH]nc2n1 |
16,471,696 | COc1ccc(/C=C2\C=C(c3ccccc3)N(c3ccc(Br)cc3)C2=O)cc1 |
7,464,164 | CCOc1ccc(NC(=O)c2ccc(COc3ccccc3)o2)cc1 |
69,995,507 | Cc1cc2c(cc1Br)C=CS2(O)O |
70,412,747 | C=CC(C)(CCCc1ccc(F)c(Oc2ccc(F)cc2)c1)c1ccc(OC(C)C)cc1 |
17,027,248 | COc1cccc(NC(=O)c2c(F)c(F)c(OC)c(F)c2F)c1 |
20,791,217 | CS(=O)(=O)NCc1cc(C(F)(F)F)c2c(=O)cc(Nc3ccccc3)n(-c3ccccc3)c2n1 |
67,364,000 | C=C(CC)COC(=O)OC1CCCC1OC(=O)OCC(=C)CC |
59,379,718 | C#CCNC(=O)CC1CCCc2sc3nc(C(=O)NCc4ccc5c(c4)NC(=O)CO5)[nH]c(=O)c3c21 |
145,454,240 | CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(N)=O)C(=O)O |
87,345,403 | CC(=O)Nc1ccc(-c2ccc([C@H](N[C@@H](CC(C)C)C(=O)NCC#N)C(F)(F)F)cc2)c(C)c1 |
142,396,252 | CO/N=C(/C)c1cc(-c2nccs2)c2oc(N3CC4CC(C3)N4C(=O)OC(C)(C)C)nc2c1OC(F)(F)F |
169,910,578 | CCC1C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2C(C1(OCNC(=O)CCCc2ccccc2)CCC1)CC3 |
118,623,380 | Cc1ccnc(NC(=O)c2ccc(Oc3ccnc4[nH]nc(NC5CCCN(C(=O)C6(C)CCNCC6)C5)c34)cc2)c1 |
129,266,697 | CC(C)n1cc(Nc2nc(N[C@H]3CCc4ccccc43)c3cc[nH]c3n2)nn1 |
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