CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
22,962,031 | CNC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1 |
90,658,353 | C=C/C=C\CC1=C(C)[C@@H](OC(=O)[C@@H]2[C@@H](/C=C(/C)C(=O)OC)C2(C)C)CC1=O |
93,971,640 | CCCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3ccc4c(c3)OCO4)[C@@H]2C1 |
166,953,991 | N/C(=N\c1cc(CNCCO)ccn1)c1cccc(-c2cccc3c2CCC3)c1Cl |
88,463,063 | O=C(O)C1(Cl)C=C[NH+]([O-])C=C1 |
93,150,154 | COc1cc([C@H]2CN(C(=O)c3ccccc3F)C[C@@H]2C(=O)N2CCCC2)cc(OC)c1OC |
166,665,063 | COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1OC(N)=O |
142,801,293 | CCNC(=O)c1cc(CCOc2ccc(NC(=O)N/C(C)=C/C(=N/[C@@H](C)c3ccc(C)cc3)C(C)(C)C)c3ccccc23)ccn1 |
57,273,428 | NN(C=O)N(C(=S)Nc1ccccc1)c1ccccc1 |
141,919,813 | CC[C@H](NC(=O)[C@H](CCSC)NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC[C@@H](C)C(N)=O |
119,043,960 | Cn1nnc2cc(C(=O)Oc3ccc4c(c3)CCC4=O)ccc21 |
145,564,409 | CN(C)[N+](=O)NOc1cc(Nc2cccc(COC(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)c2)c([N+](=O)[O-])cc1[N+](=O)[O-] |
87,477,874 | C1CCCCCCSSPPCCCCC1 |
121,371,150 | CC(C)(C)OC(=O)NCC(F)(F)COC(=O)Cc1ccc(-c2ccccc2)cc1 |
139,555,209 | c1ccc(-c2cccc(-c3cc(-n4c5ccccc5c5ccc(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)cc54)cc4c3sc3ccccc34)c2)cc1 |
98,396,537 | CCCCCCCCC(=O)N1CCC[C@@H]1c1nc2cc(-c3ccccc3)ccc2o1 |
88,868,777 | C1=C(c2ccccc2)CCc2c1c1cc(-c3ccccc3)ccc1n2-c1ccc(-c2nc3c(-c4ccccc4)ccc(-c4ccccc4)c3nc2-c2ccc(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)cc2)cc1 |
163,685,040 | COC(=O)C1=C(CNC(=O)c2cccc(F)c2)C2OC2c2ccc(Cl)cc2N1c1ccccc1 |
160,680,056 | C.C.CCc1cc(C)cc(CC)c1C1C(=O)CC(Cc2ccc(C)cc2)C1=O.CCc1cc(C)cc(CC)c1C1C(=O)CC(Cc2ccc(C)cc2F)C1=O.CCc1cc(C)cc(CC)c1C1C(=O)CC(Cc2cccc(OC(F)(F)F)c2)C1=O.CCc1cc(C)cc(CC)c1C1C(=O)CC(Cc2ccccc2)C1=O |
53,915,388 | O=C(OC1CS[C@H]2CC(=O)N2C1)c1ccccc1 |
89,117,996 | O=C(C[N+]12CCC(C(=O)SCc3ccccc3)(CC1)CC2)c1cccs1 |
157,198,015 | CC#N.CCC.COCCN.COCCNS(=O)(=O)N1CCC(CNC(=O)c2ccccc2OC)(c2ccccc2)CC1.COCCNS(=O)(=O)N1CCOC1=O.COc1ccccc1C(=O)NCC1(c2ccccc2)CCNCC1.O=S(=O)(Cl)NCO.OCCCl.[H][H] |
21,928,492 | N#Cc1cccc(C2CCCNC2)c1[N+](=O)[O-] |
59,321,597 | Cc1nc2cccc(C(F)(F)F)c2nc1-c1cc(Oc2cccc(S(=O)(=O)C(C)C)c2)ccc1Cl |
58,103,595 | COc1ccc([C@@H](O)CO)cn1 |
23,103,417 | CCCCN(CCCC)C(=O)CN1CC(c2ccc3c(c2)OCO3)C(C(=O)O)C1c1ccc(OCCC)cc1 |
144,579,984 | N#CC(C#N)=Cc1cc2cc3c(cc2oc1=O)/C=C\CCSC3 |
100,379,453 | Cc1ccc(OCCNC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)c(C)c1 |
159,384,010 | CC(O)CC(C)O.Cc1ccnc(-c2ccccc2)n1.Cc1ccnc(-c2ccccc2)n1.Cc1ccnc(-c2ccccc2)n1.[Ir].[Ir] |
139,689,276 | CC(C)OC(=O)Cc1cc(C(=O)S)c(F)cc1Br |
167,292,745 | CCC(C(C)C)[C@@H](N)CC1(C)CCC1 |
125,104,836 | COc1ccccc1N(CC(=O)N(Cc1c(Cl)cccc1Cl)[C@H](Cc1ccccc1)C(=O)NCC(C)C)S(=O)(=O)c1ccccc1 |
132,184,558 | C/C=C/c1ccc(Nc2ccc(C#N)cc2)cc1 |
97,272,797 | CCCN1C(=O)N[C@@H](Cc2nc(-c3cccnn3)no2)C1=O |
156,353,322 | C[C@H](CCC(=O)NCc1ccc(C(=O)O)cc1)C1CCC2[C@H]3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@@H]3O |
149,150,480 | [H]/N=C(\O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(C)=O |
100,161,748 | Cc1ccc(SCC(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)cc1 |
94,217,559 | N#C[C@@H](C(=O)/C=C\c1ccc(OC(F)F)cc1)c1ccccn1 |
29,056,262 | C[C@@H]1[C@@]2(O)C(=[N+]([O-])[C@]1(C)N)CCc1c2no[n+]1[O-] |
167,639,214 | CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.Cc1cccc2c(=O)[nH]c(CSC3CCCCC3)nc12.Cc1cccc2c(=O)[nH]c(CSCC3CNC3)nc12.O=C=O.O=c1[nH]c(CSC23CC4CC(CC(C4)C2)C3)nc2ccccc12.O=c1[nH]c(CSC2CCCC2)nc2c(Br)cc(Br)cc12.O=c1[nH]c(CSCC2CNC2)nc2ccc(Cl)cc12 |
169,172,715 | C/N=C(\C)[C@@H](C)CC(C)C |
142,773,657 | CC(=O)c1ccc2c(C(=O)O)c(-c3ccc(F)cc3)oc2c1 |
152,784,900 | O=C(CC1CC(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1)C1CCC(O)CC1 |
26,347,524 | CCOC(=O)N1CCN(C(=O)CC[C@]2(Cc3ccc(SC)cc3)CCC(=O)N2)CC1 |
142,536,701 | Cc1ccccc1S(=O)(=O)Oc1ccccc1NC(=O)Nc1ccccc1OS(=O)(=O)c1ccccc1 |
69,674,320 | COc1cc(/C=C2\OC3(COC3)CN3C2=NOC3(CO)c2ccc(F)cc2)ccc1-n1cnc(C)c1 |
157,183,409 | CC12CC3CC(C)(C1)CC(O)(C3)C2.CCC(C)CC(CC(CC(C)C(=O)OC)(c1ccccc1)c1ccccc1)c1ccccc1.CCC(C)CC(c1ccc(C23CC4CC(C)(CC(C)(C4)C2)C3)cc1)C(C)(C)CC(CC(CC(C)C(=O)OC)(c1ccccc1)c1ccccc1)c1ccccc1 |
7,369,859 | O=C(N[C@H]1CCSC1=O)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1 |
71,297,326 | CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]2CO)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[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](O[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[... |
59,747,976 | Cc1nn(-c2ccccn2)c(C)c1Cc1sc2c(c1C(=O)N1C[C@H](O)CO1)c(=O)n(C)c(=O)n2C(C)C |
1,298,813 | CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=S)[nH]c(=O)c1[C@H]2c1cccnc1 |
121,451,896 | COC(=O)c1ccc(C2(C)OCCO2)c(Nc2ccc(OCCOCCOC3CCCCO3)cc2)c1 |
67,032,128 | CC(C)(C)Cc1nc(C#N)c(-c2ccc(F)c(Cl)c2)n1-c1cccc(Cl)c1F |
21,535,252 | CCCCCc1cc(CCCCC)c(O)c(CCCCC)c1 |
94,037,564 | C[C@@]1(O)C=C[C@@H](Cc2ccccc2)CC1 |
17,995,532 | C=C(C)C(=O)NC1CC(C)(C)NC(C)(C)C1 |
139,563,554 | c1ccc(C(c2ccccc2)N2CC(O[C@H]3CCNC3)C2)cc1 |
71,843,942 | CCn1c(-c2cccs2)c(CN(CCOC)C(=O)Nc2ccccc2F)c2ccccc21 |
164,879,783 | CC(C)NC(=O)O[C@@H]1CC[C@H](c2cc(NC(=O)OCc3ccccc3)nn2C(C)(C)C)C1 |
87,311,802 | CCOCCn1nc(N2CCC(Oc3ccccc3C(F)(F)F)CC2)c(=O)n(C)c1=O.Cn1c(=O)c(N2CCC(Oc3ccccc3C(F)(F)F)CC2)nn(CCc2c[nH]c3ccccc23)c1=O |
99,729,549 | CCc1nn(-c2ccccc2)c(Oc2ccccc2)c1CN(C[C@@H](O)COC(C)C)C[C@@H]1CCCO1 |
156,554,718 | COC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](OCOCCOCCNC(=O)CCCCO[C@H]2C[C@@H](O)[C@@H](O)[C@@H](CO)O2)[C@@H]1OC(C)C |
41,752,660 | CCOc1ccc(-c2nnc3n(Cc4ccc(C)cc4)c4c(=O)n(C)c(=O)n(C)c4n23)cc1 |
162,656,435 | Cc1cn([C@H]2C[C@H](NC(=O)Cc3cccc4ccccc34)[C@@H](CNC(=O)Cc3cccc4ccccc34)O2)c(=O)nc1N(CCCN)CCCN |
95,843,303 | CN1CCC[C@H](Cc2cc(Nc3cnccn3)ncn2)C1 |
142,423,533 | C=C/C=C\C(=C/C)C1=NC(c2ccccc2)N(c2ccc(C)cc2)C1C |
147,748,336 | Cc1c(CCc2ccc(C(C)(C)C)cc2)ncnc1C(=O)N1CCC(N2CCC[C@@H]2CC(=O)N(C)C)CC1 |
10,287,760 | CCOC(=O)C1=C(C)N(c2cccc(C)c2)C(C)=C(C(C)=O)C1c1ccc(C#N)cc1 |
87,489,558 | O=C1OC(=O)[C@H]2[C@@H]1[C@@H]1C[C@H]2C=C1c1ccccc1 |
98,347,107 | COc1ccccc1[C@@H]1[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2N2CCCN12 |
405,986 | Cc1ccc(C(=O)Sc2ccccc2C(=O)NCCC(N)=O)cc1 |
124,557,880 | CCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3cc(Cl)ccc3Cl)C2)cc1 |
97,100,785 | CCO[C@H]1C[C@@H](O)C12CCN(C(=O)Cc1ccc(C)nc1)CC2 |
144,763,294 | C/C(=N\NC(=O)c1cccc(SN2CCOCC2)c1)c1cccc(Cl)c1F.C/C(=N\NC(=O)c1ccccc1)c1c(O)cccc1O |
140,702,772 | CC(C)[Si](c1ccccc1)(c1cccc(-c2cccc(-c3ccc4oc5ccc(-n6c7ccccc7c7ccccc76)cc5c4c3)c2)c1)C(C)C |
142,635,699 | Cc1cc(C=C=C=C=O)ccc1C(=O)c1[nH]c(=O)[nH]c(=O)c1C(C)C |
58,814,557 | COC(=O)C1=C(C(=O)OC)SC(=C2C(=O)OC(C)(C)OC2=O)S1 |
53,554,854 | O=C(NCCN1CCOCC1)NCc1ccccc1-n1cccn1 |
91,019,090 | COC(=O)[C@H](Cc1ccccc1)NC(=O)N[C@@H](Cc1ccc(C2CC(=O)NS2(=O)=O)cc1)c1nc2ccccc2[nH]1 |
141,239,083 | CNC(O)COC(=O)NCCCC1OCC(c2cccc3cc(O)ccc23)CO1 |
90,329,876 | COc1c(C)c(OC)c(S(=O)(=O)O)c(C(C(C)(C)CC(C)C)C(C)(C)CC(C)(C)C)c1O |
140,383,440 | O=C(O)CCCCCCCCCCCCCC(=O)OCl |
146,313,898 | CNc1cccc2cc(C(=O)Nc3cccc(=O)[nH]3)c(=O)[nH]c12 |
20,430,327 | CCN(C(C)=O)S(=O)(=O)c1ccc(C)cc1 |
1,263,287 | CCOc1ccccc1CNc1nc2nc(C)c(Cl)c(=O)n2[nH]1 |
95,090,052 | Cc1cc(F)ccc1NC(=O)C[C@@H](C)S(=O)(=O)c1ccc2c(c1)NC(=O)CCS2 |
157,795,123 | CC(=O)N1CCC(Nc2cccc3cnccc23)C1.CCCN1CCC(=O)C1.CCCN1CCC(Nc2cccc3cnccc23)C1.CCN1CCC(Nc2cccc3cnccc23)C1.Nc1cccc2cnccc12.OC1CCNC1.c1cc(NC2CCNC2)c2ccncc2c1 |
70,111,475 | [H]/N=C(\N)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cn(NC(=O)c4ccc(N(CCCl)CCCl)cc4)nn3)cn2C)cn1C |
136,631,673 | C=C/C(=N\C(\C=C(/C)NC(=C)CCCCC(CCC)Oc1ccccc1)=N\CCN)c1ccccc1 |
40,242,101 | CCCCOc1cc(/C=C2/C(=O)N(Cc3ccc(OC)cc3)C(=O)c3ccccc32)ccc1OC |
10,130,138 | OCCN(CCO)C(O)(O)O |
134,606,334 | Cc1nn(C)cc1SCl |
156,814,043 | C=CN/C(=C/C=C\C)C(=C)C |
22,609,923 | Cn1ncnc1COc1nn2c(-c3ccccc3F)nnc2cc1C1(F)CCC1 |
162,616,872 | CI1C(Cc2ccc(OCCCCC(=O)O)c(F)c2F)C(=O)C(C(=O)CNc2ccc(C(F)(F)F)cc2-c2cccc(C(F)(F)F)c2)=C(O)C12CCCC2 |
87,877,713 | CC(C)C1NC(=S)N(c2ccc(OC(=O)N3CCC(Sc4nnnn4-c4ccc(C(=O)O)cc4)CC3)cn2)C1=O |
143,201,110 | CC[C@H]1CC[C@@]2(C)C(=CCC3C4CCC(C(C)CCCC(C)C)[C@@]4(C)CCC32)C1 |
10,068,975 | Cc1c(C)c2c(c3c1OC(C)(CCC(=O)O)CC3)CCC(C)(CCC(=O)O)O2 |
99,781,945 | COc1cc2c(cc1OC)[C@H](c1cccs1)N(C[C@@H]1CCO[C@H](C)C1)CC2 |
137,420,349 | CC[C@H](C)Nc1ncc2c(=O)n(CC34CCC(O)(CC3)CC4)cc(C3CCC(O)CC3)c2n1 |
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