CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
9,512,052 | CC1(C)NC(=O)N(C[C@@H](O)Cn2c(=O)n(C[C@H](O)CN3C(=O)NC(C)(C)C3=O)c(=O)n(C[C@H](O)CN3C(=O)NC(C)(C)C3=O)c2=O)C1=O |
13,902,876 | CCC1(CC)COP(Cl)OC1 |
141,462,806 | Nc1nc(/C(=N/OC2(C(=O)O)CCCC2)C(=O)N[C@@H]2C(=O)N(S(=O)(=O)O)[C@@H]2CC2CCNC2=O)cs1 |
135,405,038 | Cc1[nH]n(C2CCC(C(C)(C)C)CC2)c(=O)c1/N=N/c1ccc(/C=C2\SC(=O)NC2=O)cc1O |
15,166,960 | O=C(O)COc1cc(C(=O)O)nc2ccc(C(F)(F)F)cc12 |
27,267,554 | CCOC(=O)c1oc2ccccc2c1CN1C(=O)N[C@](C)(c2ccc3c(c2)OCCO3)C1=O |
162,446,250 | Cc1ccc(S(=O)(=O)n2c(CO[Si](C)(C)C(C)(C)C)cc3nc(NC(=O)[C@H]4CC(F)CN4)ccc32)cc1 |
73,213,719 | COc1ccccc1[C@H](C)CNc1cc(-c2cnc3c(cnn3CCN3CCCC3=O)c2)ncn1 |
166,935,379 | N#Cc1ccc(OC2CCC(N3Cc4cc(N5CCN(CC6CCN(c7ccc8c(c7)CN(C7CCC(=O)NC7=O)C8=O)CC6)CC5)ccc4C3O)CC2)cc1Cl |
69,418,219 | Cc1ccccc1N1CCC(C#N)(NC(=O)C(N)CC2CCCCC2)CC1 |
158,597,408 | OCc1cc(-c2ccccc2)ccc1Oc1ccc(-c2ccccc2)cc1CO |
21,794,554 | CCOC(=O)/C=c1/sc2n(c1=O)Cc1ccccc1N=2 |
70,143,896 | CN(C)CC1=C(c2ccccc2O)c2cc3ccccc3cc2OC1 |
139,705,241 | COc1c(Cl)c(C)c(C)c2[nH]c(C=CC(=O)C(C)(C)O)c(C)c(=O)c12 |
125,646,150 | COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccc(OCc4ccccc4Cl)cc3)C(=O)O)o2)c1 |
46,922,016 | COc1cc(NC(=O)CSc2nc3ccsc3c(=O)n2CCC(C)C)cc(OC)c1 |
87,444,362 | O=C(Nc1ccc(C(C(=O)NO)c2ccccc2)cc1)c1cccc2ccccc12 |
125,873,194 | COc1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)c(Br)cc1OCc1ccc(Cl)cc1Cl |
142,825,566 | C=C/C(Cl)=C(/CNC(Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)C(=O)OC)C(=C)O.COC |
170,724,118 | CC(C)C1CC(=O)N(CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NC(C(=O)N[C@@H](C)C(=O)O)C(C)C)C1=O |
100,301,731 | CCCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CCc1ccc(OCC)c(OCC)c1 |
71,785,232 | CON(C)C(=O)C1CN(C(=O)c2cccs2)C1 |
160,544,197 | C=CC(CCl)C1(C)C(/C=C/c2ccc(N(CC)CC)cc2O)=[N+](C)c2ccccc21.CCN(CC)c1ccc(/C=C/C2=[N+](C)c3ccc4ccccc4c3C2(C)CC=C(C)C)c(O)c1.CCN(CC)c1ccc(/C=C/C2=[N+](C)c3ccc4ccccc4c3C2(C)Cc2ccccc2C)c(O)c1 |
46,495,782 | Cc1cc([N+](=O)[O-])ccc1N1C(=O)/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C=C1c1ccccc1 |
122,618,761 | O=C(Nc1ncco1)c1cc(NC(=O)[C@H]2[C@H](c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)ccc1Cl |
160,773,490 | Cn1cnc(C(=O)N(CCO)C2CCOCC2)c1.Cn1cnc(C(=O)O)c1.OCCNC1CCOCC1 |
15,650,871 | Cc1c(OCCN2CCCCC2)ccc2c(=O)cc(N3CCOCC3)oc12 |
11,618,586 | O=C(NCC(F)(F)F)c1cnc(Cc2ccc3c(c2)CCN(C2CCC2)CC3)cn1 |
59,377,981 | COc1cc(Br)c(NC(=O)C2=CNC(=O)CC2c2ccc(F)cc2)cc1OC |
155,278,358 | CCCCNc1c(N(CC)CC)c(=O)c1=S |
141,883,698 | COC1CC(C)NC(C)N1 |
83,280,301 | CC(C)CN(Cc1cnc(S(=O)(=O)Cc2ccccc2)n1C1CC1)C(=O)c1ccc(Cl)cc1Cl |
137,369,862 | CCSc1cc(C(=O)OC)cnc1N1N=c2nc(C(F)(F)C(F)(F)F)[nH]c2=CC1C |
69,654,006 | CNC(=O)c1cc(Nc2ccc3c(c2)CCN3C(C)=O)ccn1 |
156,049,843 | CC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3ccc(-c4ccc(-c5ccc6c(c5)c5cc(-c7ccccc7)ccc5c5nc7ccccn7c65)cc4)cc3)cc21 |
2,084,835 | O=C(CSc1nnc(-c2ccc(Cl)cc2)n1C[C@H]1CCCO1)Nc1ccc2[nH]c(=O)[nH]c2c1 |
22,468,474 | COc1ccc2ncc(Cl)c(C(O)CCC3(C(=O)NO)CCN(CCCSc4cccc(F)c4)CC3)c2c1 |
129,294,470 | C=NC(=O)c1ccc(C)c(C)c1 |
69,365,664 | CC(C)(C)OC(=O)NCCCCc1cccc(N2CC3CNCC3C2)c1 |
163,292,927 | CC[C@H](C)[C@H]1C(=O)Nc2ccccc2CN1C(=O)N1CC(O)C1 |
2,994,837 | CCOC(=O)Nc1cccc(NC(=O)c2cccs2)c1 |
158,748,775 | O=C(CCCCCCN1CC(c2ncc[nH]2)C1)c1cc(-c2cccs2)on1 |
7,274,294 | O=C(Nc1ccccc1[N+](=O)[O-])c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O |
158,094,904 | C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC1(C)c2cc(Br)ccc2-c2ccc(Br)cc21.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H] |
22,046,059 | CCCCc1c(CC)cc(C)c(O)c1O |
17,480,035 | Cc1cc(C)c(CNC(=O)Cn2cnc3scc(-c4ccc(F)cc4)c3c2=O)c(=O)[nH]1 |
54,315,916 | N[N+]12CN(Oc3ccccc3)C=NC1=NN=C2c1ccco1 |
67,940,565 | CCC(N)C(=O)N(C(=O)[C@@H]1CCCN1)C(C(N)=O)c1ccccc1 |
26,742,839 | C=CCNC(=O)N1CC[C@H]2CC(=O)N([C@H](C(N)=O)C(C)C)CC[C@H]2C1 |
58,948,009 | CCc1ccc(Cc2csc3ccc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc23)cc1 |
26,188,670 | CO[C@@H](CN)Cc1ccccc1 |
136,640,530 | C=C(/N=C(\N=C(/N)Cl)Nc1ccc(S(=O)(=O)C(C)OS(=O)(=O)O)cc1)Nc1ccc(S(=O)(=O)O)c(/N=N/c2c(C)nn(-c3ccccc3)c2N)c1 |
59,475,845 | CN(CC(=O)O)Cc1cccc(Nc2ncnc(-c3ccnc(CCN4CCNCC4)c3)n2)c1 |
162,519,094 | CCOC(=O)C1(c2cnc(OC)nc2)CN=C(Nc2c3c(cc4c2CCC4)CCC3)O1 |
142,644,140 | COCC(=O)N1CCN(Cc2ccc(C)cc2)C(CC(N)=O)C1 |
97,161,176 | CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](OC(=O)OCC(Cl)(Cl)Cl)C[C@H]3OC[C@@]3(OC(C)=O)[C@@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](O)C(C)=C1C2(C)C |
155,279,443 | CS(=O)(=O)c1cccnc1Nc1cc(Nc2cccc(C#N)n2)ncc1C(=O)C1CC1 |
5,329,763 | COc1ccc(-c2n[nH]c3c2C(=O)c2c(NC(=O)NN4CCN(C)CC4)cccc2-3)cc1 |
66,632,788 | CC(C)Oc1ccc(-c2cnc(N3CCOCC3)cc2N)c(F)c1 |
52,087,597 | COC(=O)c1ccccc1NC(=O)CCc1ncc(-c2ccccc2)o1 |
69,031,837 | COc1ccc(Cl)cc1C(C)NCc1ccc(CN(CCNCc2ccccn2)CCNCc2ccccn2)cc1 |
22,211,672 | C[Si](C)(C)N[Si](C)(C)C.C[Si](C)(C)[N-][Si](C)(C)C.C[Si](C)(C)[N-][Si](C)(C)C.[Cr+2] |
135,324,961 | O=C(O)NC[C@@H](CNC(=O)c1nc2ccc(-c3ccc(F)cc3)cc2[nH]1)NC(=O)O |
88,579,349 | [B]c1ccc(C23CC2CN(CCCCl)C3)cc1 |
35,526,709 | CCCOc1cccc(C(=O)N(Cc2ccco2)Cc2cccs2)c1 |
20,913,893 | CCCc1nc(SC)ncc1C(=O)NCCN1CCN(c2cccc(Cl)c2)CC1 |
4,353,618 | Cc1ccc(C(=O)Nc2ccccc2C(=O)NCCC(=O)O)cc1 |
155,801,605 | C[C@@H](O)[C@@H](C(=O)O)[C@@H]1N=C(C(=O)O)[C@@H]([C@H]2CCCO2)S1 |
11,696,109 | C[C@H](O)[C@](C)(N)CCc1ccc(OCCCCCc2ccccc2)cc1 |
170,450,211 | CC1CN(C(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cn2)CCN1c1nc2nncn2c2c1ncn2CCN(C)C |
90,428,139 | CCOC(=O)c1ccc2c(c1)[C@H](NC(=O)OCc1ccccc1)[C@@H](C)[C@H](CC)N2C(C)=O |
69,731,071 | O=C1NC(=O)C(c2cn(CCCO)c3ccccc23)=C1c1cn(CCO)cn1 |
95,158,783 | CCN1CCCC[C@H]1C(=O)NCc1ccccc1CN1CCOCC1 |
71,900,697 | Cc1cc(C(=O)CSCc2cc(Cl)c3c(c2)OCO3)c(C)n1-c1nccs1 |
130,457,916 | CC1CC(C(C)(C)O)CC(C(C)(O)CC2CC(C)C(C3CC(C(C)(C)O)CC3C)CC2C(C)(C)O)C1 |
87,722,604 | CCCN(CCC)S(=O)(=O)c1ccccc1-c1csc(NC(=O)c2ccc(OC)cc2)n1 |
140,163,311 | CCCCCCOc1ccc(C=COC(=O)NCCC[Si](OCC)(OCC)OCC)cc1 |
10,223,100 | Cc1ccc([C@@H](CS(=O)(=O)Cc2ccc3sc(F)cc3c2)N(O)C=O)cc1 |
67,940,264 | O=c1cc(-c2ccncc2)oc2cccc(C(O)CCO)c12 |
20,280,069 | CCCCCCCCCCCCCCCC(=O)OCc1ccncc1 |
47,083,294 | COCCN/C(N)=N/CCCN(C)Cc1ccccc1 |
70,740,365 | COc1ccccc1[C@@H]1CN(C(=O)c2ccc(=O)[nH]c2)C[C@H]1C(=O)O |
155,062,406 | CCCN(CC)C(=O)c1ccc(C)c(C)c1 |
51,576,055 | COc1ccccc1C(=O)Oc1ccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1 |
87,423,961 | Cn1cnc2ncn(CC(=O)Nc3nc4cc(F)c(F)cc4s3)c2c1=O |
19,369,019 | C=CCNNC(=S)NN |
156,624,228 | c1ccc2c(c1)-c1cccc3c(-c4c5ccccc5c(-c5ccc(-c6cc7ccccc7c7ccccc67)cc5)c5ccccc45)ccc-2c13 |
126,350,752 | Cc1cccc(NC(=O)CN2C(=O)S/C(=C/c3cc(C)n(-c4ccc(Cl)cc4)c3C)C2=O)c1C |
151,432,136 | CC1(C)[C@@H](c2ccc(S(N)(=O)=O)nc2)[C@@H]1c1nc(-c2cccc(C(F)(F)F)c2)no1 |
100,420,122 | CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(Cl)cc1 |
157,061,962 | NC(N)=O.O=[N+]([O-])c1ccccc1O |
70,043,976 | CSc1ccc(C(C(N)=O)N2CCN(CC(O)COc3ccccc3Cl)CC2)cc1 |
68,520,626 | CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C.C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2O |
88,696,972 | CCC(CC)C(=O)OC(C)OC(=O)C1=C(CSc2nnnn2CCN(C)C)CS[C@@H]2[C@H](NC(=O)Cc3csc(N)n3)C(=O)N12 |
156,128,456 | CN(C)[S+]([O-])c1ccc([S+]([O-])Nc2cccc(F)c2N2CCCCC2)cc1 |
11,562,937 | CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](COCOP(=O)(O)O)c3cccc(Cl)c3)c2)c(Cl)cn1 |
117,664,334 | C/C=C/Cc1cc(OC)cc(O)c1C(=O)OC |
121,347,653 | CC(N)c1cccc(-c2cc(CNc3ccn(C)n3)cc(COc3ccccc3CC(=O)O)c2)c1F |
53,706,637 | CCCCCCCCS(=O)(=O)C(CC(=O)O)(C(=O)O)S(=O)(=O)CCCCCCCC |
41,374,194 | CC(=O)c1cccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C)cc2)c1 |
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