CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
122,520,425 | Nc1ccc(N2C[C@H]3COC[C@H]3C2)nc1 |
129,274,038 | C=C[C@H](O)[C@H](C)C(=O)N1C(=O)OC[C@H]1Cc1ccccc1 |
118,266,520 | COc1ccc2c(c1)C(C/C=C/c1ccco1)C(=O)CC2 |
163,642,784 | C=C(C)COCc1cc(C)cc(C)c1OC(=O)OC(C)(C)C |
169,767,323 | O=C(N1CC(Oc2ccncc2)C1)N1N=CCC1c1cc(F)cc(F)c1 |
146,305,909 | CCc1ccc(Oc2ccc(C(=O)NC)cc2F)cc1 |
156,201,952 | CCC1CC=CC(N)=N1 |
53,612,792 | O=C(NCc1ccc(OCCN2CCCC2)cc1)Nc1cn[nH]c1 |
161,655,442 | Cn1cc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)nc(Nc2ccc(N3CCN(CCCCCNc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)cn2)c1=O.Cn1cc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)nc(Nc2ccc(N3CCN(CCOCCNc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)cn2)c1=O |
118,614,958 | CNC(=O)c1ccc(S(=O)(=O)C[C@](C)(O)C(=O)Nc2cnc(C#N)c(C(F)(F)F)c2)cc1F |
156,943,146 | CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC(C)C)COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC |
154,458,177 | COc1cnc2c(c1)C(=C(O)c1c(F)ccc(N)c1F)C=N2 |
54,730,121 | O=C(Nc1ccc(Cl)cc1)c1ccc2c(O)c(S(=O)(=O)c3ccccc3)c(=O)[nH]c2c1 |
56,721,183 | O=C(O)c1ccccc1CN1CC[C@@]2(O)CCCC[C@H]2C1 |
58,190,261 | CCOc1ccc(-c2ccc(CC(=O)CCc3cccc(F)c3)nc2)c(CN2CCCCC2)c1 |
117,931,290 | CC[S+]([O-])c1ccc(Cl)cc1CNC(=O)c1cc(Cl)cc(CN2CCN(C3CCOCC3)CC2)c1 |
89,786,119 | CCOC(=O)OCC1(COC(=O)c2ccc(Cl)cc2)c2ccccc2-c2ccccc21 |
129,573,671 | Cc1ccc(OC[C@]2(O)CCN(C(=O)c3ncccc3C)C2)cc1 |
139,875,152 | CCCCCc1ccc(-c2ccc3c(F)c(CCc4ccc(OC(F)(F)F)cc4)ccc3c2)c(F)c1 |
157,368,478 | C.C.CC(COCCC(=O)C(C)(C)C)OCCOCC(C)OCCC(=O)C(C)(C)C.CC(COCCOC(=O)C(C)(C)C)OCC(C)OCC(C)OCC(C)OC(=O)C(C)(C)C |
25,168,727 | CS(=O)(=O)Cc1cc(N2CCOCC2)nc(-c2ccc(NC(=O)CN3CCCC3=O)cc2)n1 |
87,598,087 | O=C(O)/C=C/C=C(\c1ccc(C(F)(F)F)cc1)c1ccc(N2CCCOCC2)nc1 |
144,379,479 | CC.Fc1ccccc1Cn1nc(-c2cscn2)nc1-c1nccs1 |
142,101,527 | C=CCN(CC)C(C)S |
71,741,920 | N#CC1(F)CCNC1 |
143,130,594 | CCc1cc2c(cc3n2CC(C(=O)NC2CCC(C)CC2)N(c2ccccc2)C3=O)s1 |
163,811,753 | CCC(=O)OCOC(=O)CS(=O)(=O)O.CCOC(=O)CS(=O)(=O)O.CCOC(C)OC(=O)CS(=O)(=O)O |
564,155 | Cc1ccc(S(=O)(=O)Nc2ccc(C)c(NS(=O)(=O)c3ccc(C)cc3)c2)cc1 |
54,221,049 | CC(C)=CCCC(C)=CCOC(=O)CC(=O)c1ccc2ccccc2c1 |
167,367,386 | Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](OCC(=O)N=[N+]=[N-])CN2C(=O)[C@@H](NC(=O)COCC#CC#CCNC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc32)C(C)(C)C)cc1 |
157,838,440 | CCOc1ccc2c(C=O)c(-c3ccc(NC(=O)NC(C)C)cc3)n(CC3CC3)c2c1.CCOc1ccc2c(C=O)c(-c3ccc(NC(=O)OC(C)C)cc3)n(CC3CC3)c2c1.CCOc1ccc2cc(-c3ccc(NC(=O)NC(C)C)cc3)n(CC3CC3)c2c1.CCOc1ccc2cc(-c3ccc(NC(=O)OC(C)C)cc3)n(CC3CC3)c2c1.CCOc1ccc2cc(-c3ccc(NC(=O)O[C@H](C)C4CC4)cc3)n(CC3CC3)c2c1.COc1ccc2cc(-c3ccc(NC(=O)OC(C)C)cc3)n(C(=O)OC(C)(C)C)... |
145,270,867 | CC.COC1CN(c2ccn(-c3cc(-c4c(F)cccc4C#N)nc4c3C(=O)NC4)n2)CC1O |
129,054,358 | CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2(c3cccc(C(C)(C)C)c3)CCC(=O)CC2)c1 |
59,365,352 | COc1ccc(-c2nc3ccccc3n2CCCN2CCC(c3cccc(NC(C)=O)c3)CC2)c(OC)c1 |
140,689,140 | CC1(C(=O)O)CCC(n2ncc(C(=O)NC(CC(=O)c3c(Cl)cccc3Cl)C3CCC4(CC3)CC4)c2C(F)(F)F)CC1 |
143,175,092 | CCN1CCCC(Cn2c(CCc3ccc(F)cc3)nc3ccc(-c4ccc(O)cc4)cc3c2=O)C1 |
124,574,603 | O=C(O)c1ccc(C(=O)N2CCC[C@H]3CCC[C@H]32)o1 |
129,340,206 | Cn1cc([C@H]2OCC[C@@H]2C(=O)NC[C@H]2Cc3ccccc32)cn1 |
68,132,464 | CC1(OC(=O)C2(O)CC2)CC1 |
138,466,439 | COc1cc2c(cc1F)CCC2NC(=O)[C@H]1CCCN1C(=O)[C@H]1CCCN(S(=O)(=O)N2CC(C#N)C2)C1 |
21,958,345 | C=COC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F |
117,972,099 | Cc1cccc(-n2c(C(C)C)cc3cccc(Cl)c3c2=O)c1 |
4,404,035 | Cc1ccc(NC(=O)C2(c3ccccc3)CCCC2)cc1Br |
166,651,609 | CCN(CCCOc1cc(C)cc(Nc2ncc3c(C)c(C(C)=O)c(=O)n(C4CCCC4)c3n2)c1)C1CCC(CC(C)=O)C1 |
43,406,515 | CCCCCCNCc1cc(C)ccc1OC |
169,632,176 | COCC1CCCN1C(=O)CCCCCCCCCCC(=O)NC(COCCC=O)(COCCC=O)COCCC=O |
90,100,167 | CS(=O)(=O)c1nc(C(F)(F)F)ccc1C(=O)NCc1cccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)c1 |
98,383,470 | CCOc1ccc(-c2nnc3n2N[C@@H](c2ccc(Cl)cc2)[C@@H](C(=O)c2ccc(C4CCCCC4)cc2)S3)cc1 |
26,895,518 | Cc1cc(C(=O)NNC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c(C)o1 |
156,248,225 | O=C(Nc1ccc(O)c(NS(=O)(=O)c2ccc(F)cc2)c1)c1ccc(-c2ccccc2-c2ccccc2)cc1 |
145,570,207 | CC.Cn1ccc2ccc(-c3ccc(CN4Cc5ccccc5C4=O)c(F)c3)cc21 |
125,477,595 | CCCC/C(=C/NC(C)=O)C(C)=O |
89,609,942 | [B]c1c(C)cnc(OC)c1C |
88,977,235 | NCC1O[C@H](OC2C(N)C[C@@H](N)C(O)[C@H]2O[C@@H]2O[C@H](Cn3cc(COCc4cn(C[C@H]5O[C@@H](O[C@H]6C(O[C@H]7OC(CN)C(O)[C@H](O)C7N)C(N)C[C@@H](N)C6O)C(O)C5O[C@H]5O[C@@H](CN)C(O)C(O)C5N)nn4)nn3)C(O[C@H]3O[C@@H](CN)C(O)C(O)C3N)C2O)C(N)[C@@H](O)C1O |
21,443,367 | C=CCOC(Cn1cc[n+](CC(=O)c2ccc(Cl)s2)c1)c1ccccc1C |
118,446,294 | Cn1c(-c2ccccc2)cnc1-c1cccc(-c2ccc3c(c2)c2cc(-c4cccc(-c5ncc(-c6ccccc6)n5C)c4)ccc2n3-c2cc(-c3ncc(-c4ccccc4)s3)c3oc4c(-c5ncc(-c6ccccc6)s5)cc(C5=NC=C(c6ccccc6)C5)cc4c3c2)c1 |
98,574,895 | C(=C\c1ccccc1)\C=N\CC/C=C\C=N\CCc1ccccc1 |
157,971,730 | O=S(=O)(Cc1nccs1)c1cc2c(cc1F)[C@@H](N1CC[C@@H](C(F)(F)F)C[C@H]1c1ccc(F)c(F)c1)CCO2.O=S(=O)(Cc1nccs1)c1cc2c(cc1F)[C@@H](N1CC[C@@H](C(F)(F)F)C[C@H]1c1ccncc1)CCO2.O=S(=O)(Cc1nccs1)c1cc2c(cc1F)[C@@H](N1CC[C@@H](C(F)(F)F)C[C@H]1c1cn[nH]c1)CCO2.O=S(=O)(Cc1nccs1)c1cc2c(cc1F)[C@H](N1CC[C@@H](C(F)(F)F)C[C@H]1c1ccc(F)c(F)c1)CCO2... |
22,329,942 | Cc1c(Br)c(=O)n(C2CCCC2)c2nc(Nc3ccc(C(=O)N4CCOCC4)cn3)ncc12 |
44,577,973 | CC(=O)Oc1cc(OC(C)=O)c2c(=O)c3c(OC(C)=O)cc(OC(C)=O)cc3oc2c1 |
9,180,305 | CSc1ccc(NC(=O)C[C@@H]2c3ccccc3C=CN2C(C)=O)cc1 |
23,726,384 | COC(=O)[C@](C)(Cc1ccc(O)c(O)c1)NN=C1CCCCC1 |
135,709,843 | CCCOc1ccc(-c2ncnc(-c3ccc(C)cc3C)n2)c(O)c1 |
135,706,020 | CC(C)c1nc(/C=N/O)n(Cc2ccncc2)c1Sc1cccc(F)c1 |
101,212,857 | CC(=O)O[C@H]1C[C@]2(C)CC[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@@H]2C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C |
89,193,179 | CO[C@]1(OC(C)C)CC[C@]2(C)[C@@]3(C)c4[nH]c5ccccc5c4C[C@@H]3C[C@H](OCC3CC3)[C@@]2(O)/C1=C/C(C)=O |
142,868,701 | CNc1c(C)cc2c(c1[N+](=O)[O-])CC(CCc1ccccc1Br)N(C)CC2 |
169,964,367 | C=CC(=O)NCOCC1OC2C(O)C(O)C1OCCCCCCCCCCCCCCCCCCCCCC(S)(CC)C1OC(CO)C(OC2(CC)CCC)C(O)C1O |
56,795,206 | COc1cc(C)c(S(=O)(=O)NCCNC(C)(C)C)cc1OC |
142,458,426 | CC.Cc1nc(N2C[C@@H]3C(C#N)[C@@H]3C2)ccc1Cn1cc(C(=O)N[C@@H]2CCc3c2ccnc3C)cn1.[H][H] |
89,984,124 | CNCCOCCOCCC(=O)N[C@@H](CCCCNC(=O)CCC(C)=O)C(N)=O |
4,871,251 | O=C(NCc1ccccc1)c1cccc2cc[nH]c12 |
89,216,871 | C=C/C=C\C=N\CC(=C)C1CCC(N)C(N)CCC1/C(=N\N)c1ccccn1 |
118,607,582 | CCc1cc2cccc(C)n2c1-c1ccccn1 |
1,414,748 | COc1ccc(-c2cn[nH]c2-c2ccc(OCc3ccccc3F)cc2O)cc1OC |
2,136,210 | Cc1ccc(C(=O)c2cn(CC(=O)Nc3ccc(F)cc3)c3cc4c(cc3c2=O)OCO4)cc1C |
168,120,617 | N#Cc1cc(Cn2c(Nc3ccc4nn(CC(F)F)cc4c3)nc(=O)n(-c3cncc4ccccc34)c2=O)ccc1F |
156,031,757 | NCCCCN(C[C@@H]1NCC2CCC1N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1)C1CCCc2cccnc21 |
25,835,657 | C[C@@H]1C[C@H](C)CN(Cc2c(O)ccc3c2O/C(=C\c2cc(Br)cc4c2OCOC4)C3=O)C1 |
70,278,749 | [H]/N=C(\N)c1ccc(N2CCCC(CC(=O)N[C@H](C#C[Si](C)(C)C)CC(=O)OCC)C2=O)cc1 |
139,855,657 | C/C=C/CCc1ccc(-c2cc(F)c3c(F)c(OCC(F)(F)F)c(F)cc3c2)c(F)c1 |
139,749,825 | CCCCCCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)OC |
126,572,306 | Cc1cc(F)ccc1CN1CCc2cc(-c3c(CN4CCCC4)nc(C)c([C@H](OC(C)(C)C)C(=O)O)c3N3CCC(C)(C)CC3)ccc2C1 |
157,048,776 | CCCOc1cccc(CCCCCC(=O)C(C)C)c1Cl |
140,873,410 | CC1=CC2C3C=CC4=CC=C5C=CC(C3=C54)C2C=C1 |
63,942,865 | O=C(O)c1cccc(-n2ccc(C(F)(F)F)n2)c1 |
12,937,729 | CC(C)Cc1ccc(C(C)C(=O)N[C@@H](C)c2ccccc2)cc1 |
156,416,957 | c1ccc2cc(-c3ccc(Nc4cc5ccccc5c5c4oc4ccccc45)cc3)ccc2c1 |
146,423,608 | C=N/C(OCC(C)(C)C(=O)N[C@@H]1CCN(CC#N)C[C@H]1C)=C(\C=C/C)OC(F)(F)F |
164,587,645 | Cc1cc(-c2csc(Nc3ccc(S(=O)O)cc3)n2)cc(C)n1 |
69,045,507 | C[Si](C)(C)O[C@@H](CNC(=O)O)[C@H](CC1CCCCC1)NC(=O)Oc1ccc([N+](=O)[O-])cc1 |
170,310,932 | O=c1[nH]c2c(F)c(CCO)ccc2c2[nH]ncc12 |
71,284,996 | CCc1c(-c2ccc3c(c2)cc(CNCc2ccc(F)cc2)n3C)[nH]c(=O)c(C(=O)O)c1O |
125,675,338 | C[C@@H]1CC[C@H]2C(=O)N(N(CC(=O)c3ccc(Cl)cc3)C(=O)c3ccc(Cl)cc3)C(=O)[C@@H]2C1 |
67,530,934 | Fc1cc(F)cc(-c2ocnc2F)c1 |
162,074,241 | C=CC(=O)N1CCC[C@@H](Nc2cnc(C(N)=O)c(Nc3cc(C)cs3)n2)C1.C=CC(=O)N1CCC[C@@H](Nc2nnc(C(N)=O)c(Nc3cc(C)cs3)n2)C1.C=CC(=O)N1CC[C@@H](N(C)c2cnc(C(N)=O)c(Nc3cc(C)cs3)n2)[C@H]1C.C=CC(=O)N1CC[C@@H](N(C)c2nnc(C(N)=O)c(Nc3cc(C)cs3)n2)[C@H]1C.C=CC(=O)N1CC[C@@H](Nc2nnc(C(N)=O)c(Nc3cc(C)cs3)n2)[C@H]1C |
135,500,759 | CCOc1cc(/C=C/c2ccc3cccc(O)c3n2)cc(I)c1O |
158,030,088 | Cc1cc(-c2c(C)ccc3c2C(C)(C)c2ccccc2C3(C)C)[n+](C)cc1C.Cc1cc(-c2c(C)ccc3c2C(C)(C)c2ccccc2C3(C)C)[n+](C)cc1C.Cc1ccc(-c2c(C)ccc3c2C(C)(C)c2ccccc2C3(C)C)[n+](C)c1.Cc1ccc2c(c1-c1ccc(C(C)C)c[n+]1C)C(C)(C)c1ccccc1C2(C)C |
21,339,812 | CC1COC(C2CCC(c3cc(F)c(F)c(F)c3)CC2)OC1 |
2,989,417 | CCc1nnc2sc(-c3cccs3)nn12 |
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