CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
101,197,060 | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(=O)OCc2ccccc2)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O |
18,764,572 | CCC(C)C(=COP(=O)(O)O)C(C)CC |
169,243,220 | NC(=O)c1cc(-c2ccc(CN3CCOCC3)cc2)nc2c(N[C@@H]3CNC[C@H](F)C3)ncnc12 |
159,584,786 | CC.CC.CC(C)c1ccc2occc2c1C(C)C |
98,546,095 | CS/C(N=CN(C)C)=N\N=C(/C)c1ccc(Br)cc1 |
160,674,393 | CC(C)(C#N)c1cccc(C(=O)Nc2cc(Oc3ccc4nc(N)sc4c3[N+](=O)[O-])ccc2F)c1Cl.N=C=S |
68,440,487 | NS(=O)(=O)N1Cc2[nH]nc(NC(=O)Cc3cccc(F)c3)c2C1 |
168,885,080 | C[C@H]1CN(c2nc(-c3cnn(C)c3)cn3nccc23)CC[C@H]1CNC(=O)c1cn(C(C)(C)C)nn1 |
141,562,090 | O=C1c2ccccc2C(=O)N1C1(Cl)CCCC=C1Cl |
125,543,895 | CCOc1cc(/C=C2\S/C(=N\c3ccc(Cl)cc3)N(c3ccc(Cl)cc3)C2=O)cc(I)c1OCC(=O)Nc1ccccc1 |
14,094,561 | CC(O)COC(=O)CCC(=O)OCC(C)O |
140,569,092 | C=C(C)[Si](C)(C)C/C=N/CCCCCCCCCC[Si](C)(C)C(=C)C |
161,801,069 | C=CCc1ccc2c(c1)c1cc(CC=C)ccc1n2-c1ccc2oc3ccc(-c4ccc5c(c4)c4cc(CC=C)ccc4n5-c4ccccc4)cc3c2c1.c1cc(-c2ccc3oc4ccc(-c5cccc(-n6c7ccccc7c7ccccc76)c5)cc4c3c2)cc(-n2c3ccccc3c3ccccc32)c1.c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc32)cc1.c1cncc(-c2c(-c3cccnc3)c(-c3cccnc3)c(-c3cccnc3)c(-c3cccnc3)c2-c2cccnc2)c1 |
97,073,030 | Cc1cccn2c(CN[C@H](C)c3nnc4n3CCCC4)cnc12 |
131,735,871 | COC(C)(OC)C(CC(O)c1ccccc1OCC#C[Si](C)(C)C)=NO |
102,249,442 | CC(C)C(C)C(CO)CCO |
117,847,041 | Ic1ccc2nc3sc4ccccc4n3c2c1 |
8,271,688 | CCOc1ccc(C(=O)OCc2nc(-c3cccs3)no2)cc1OCC |
21,946,656 | CCCCN(C(=O)C(C)(C)CCl)c1ccc(F)[c-]c1F.CCCCN(C(=O)C(C)(C)CCl)c1ccc(F)[c-]c1F.[C-]1=CC=CC1.[C-]1=CC=CC1.[Ti+4] |
96,363,542 | COc1cc2c(cc1C(=O)N1CCOC[C@](O)(CN3CCCC3)C1)CCC2 |
30,585,507 | CCc1ccc([C@@H](C)NC(=O)COc2ccccc2C)cc1 |
87,264,990 | CC[C@@H]1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c2cc(C(F)(F)F)ccc2N1C(=O)C1CCC(CC(N)=O)CC1 |
155,792,113 | [H]/N=C/c1cc(Nc2nc(-c3ccc(C(=O)NCC)c(C(F)(F)F)c3)nn2C)ccc1N |
10,209,783 | CCCCCc1ccc(C(=O)N(Cc2ccc(OCc3ccccc3)cc2)C2CCN(Cc3ccccc3)CC2)cc1 |
145,068,398 | Cc1cccc(COc2cccc(-c3cc(C)cc(CC(C)N4CCOCC4)c3)n2)c1 |
218,379 | CNC(=O)C(=O)Nc1ccc(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1 |
130,338,173 | COc1ccc(C#N)cc1NCC#Cc1cc2c(NC3CCN(C)CC3)cccc2n1CC(F)(F)F |
86,732,882 | C=C1C[C@H]2[C@@H]3[C@@H](OS(C)(=O)=O)[C@@H](OS(C)(=O)=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@]1(O)C(C)=O |
59,238,561 | C[Si](C)(C)CCOc1ccc(C#N)cn1 |
42,239,123 | COc1ccccc1C(=O)N1CC[C@H]2[C@H](CCC(=O)N2Cc2ccc3c(c2)OCO3)C1 |
21,596,562 | O=c1c(-c2ccc(-c3ccccc3)cc2)coc2cc(O)cc(O)c12 |
156,692,555 | NC(=O)CC1=Nc2cccc3cnnc1c23 |
139,305,770 | C#Cc1ccc([C@](N)(CC(C)(C)C)C(=O)OC(C)C)cc1 |
159,641,051 | COc1ccc2c(c1)nc1c(C#N)c(C)c(/N=N/c3cc(C)c(/N=N/c4cc(Nc5nc(Nc6cccc(S(=O)(=O)O)c6)nc(SCCCS(=O)(=O)O)n5)c(/N=N/c5cc(C)c(/N=N/c6ccc([N+](=O)[O-])cc6S(=O)(=O)O)cc5SCCCS(=O)(=O)O)cc4SCCCS(=O)(=O)O)cc3OCCCS(=O)(=O)O)c(O)n12.O=S(=O)=O.O=S(=O)=O |
153,869,156 | CN(C)c1ccc(C(=O)N2CCC(NC(=O)O)CC2)cn1 |
126,252,633 | CCOc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(C)c(Cl)c3)C2=O)c2ccccc12 |
159,510,747 | C.Cc1ccccc1CNC(=O)[C@@H]1CC(F)(F)CN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)COc1c(C)cccc1C |
166,665,224 | NS(=O)(=O)CCNC(=O)CC[C@@H]1CC[C@H]1CN1CC2(CCCc3cc(Cl)ccc32)COc2ccc(C(=O)O)cc21 |
137,544,066 | C[C@H]1CC[C@H](C(=O)NC(c2ccc(C(F)(F)F)cc2F)C2CC2)N1C(=O)c1cccc(S(C)(=O)=O)c1 |
67,161,806 | O=C(NCc1ccc2c(c1)CCN(C1CCOC1)CC2)c1cnc(N2CCCC2)nc1 |
58,121,319 | Cc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)c(OC(F)F)c1C |
59,432,331 | O=C1c2ccccc2C(=O)N1CCn1nnc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]2CCCN(Cc3ccccc3)c3cc4c(cc32)COC4)n1 |
170,325,590 | O=C1CCC(c2ccc(C(F)(F)CO)cc2)C(=O)N1 |
125,449,489 | CCCOC[C@]1(C(=O)OC(C)(C)C)CCCN1 |
57,637,471 | Cc1cc(C(=O)NCCNC(=O)[C@@H](N)Cc2ccccc2)cc(C)c1C |
124,703,985 | O=C(O)[C@H]1CN(C(=O)C[C@H]2CCCc3ccccc32)CCO1 |
163,762,120 | CCN(C)C(=O)N1C(=O)N(C)C2=NC(c3ccnc(F)c3)=NC[C@H]21 |
22,446,480 | CNCCCCCCOc1ccc(-c2nn(C)c3cc(Br)ccc23)cc1 |
66,775,832 | O=C(NCc1ccc(F)c(C(F)(F)F)c1)C1C2CN(CC3(O)CCCCC3)CC21 |
126,680,620 | CCC1CCCN(C(=O)O/N=C(/c2ccc3c(c2)c2cc([N+](=O)[O-])ccc2n3CC)c2ccc(OC(C)COC)cc2C)C1 |
2,984,781 | CC(=O)c1c(C(C)=O)c(C)n(CC2CCCO2)c1C |
142,581,865 | C=Cc1cncc(C=C)c1-c1noc(C2CC2)c1C=C1CC2(CCNCC2)C1 |
99,788,449 | Cc1csc([C@@H]2COCCN2CCc2ccc3c(c2)CCO3)n1 |
139,802,030 | CCC=COP(C)(=O)O |
2,018,358 | Cc1ccc(-n2ncc3c2ncn2nc(-c4ccccc4C)nc32)c(C)c1 |
94,086,828 | CCC(=O)Nc1cc(-c2ccc(Cl)cc2)nn([C@H](C)C(=O)Nc2ccccc2C)c1=O |
110,147,714 | CCOc1cccc2c1OC(C)(C)[C@H]1C[C@H]3CN(Cc4ccccc4C(=O)O)CC[C@@H]3O[C@H]21 |
142,881,081 | CC.Cc1ccc(N2CCN(C)CC2=O)cc1 |
125,832,596 | COc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2ccc(CN(Cc3ccc(Cl)cc3)S(=O)(=O)c3ccccc3)o2)Cc2ccccc2)cc1OC |
163,699,295 | C=CC(=O)OCCCCOC(=O)C1CCC(C(=O)Oc2ccc(C(=O)OC3CCC(N)CC3)cc2)CC1 |
18,613,839 | COC(=O)c1ccc(-c2nc(-c3cccc(C(F)(F)F)c3)co2)cc1 |
166,749,638 | N#CC(CC1CCCNC1=O)NC(O)C1CC2(CCCCC2)CN1C(=O)c1cc2cccc(Cl)c2[nH]1 |
144,567,154 | CC.Cc1cccc2nc(CNc3ccnc4nc[nH]c34)[nH]c(=O)c12.Nc1ccc(F)cc1 |
95,979,853 | CC[C@@]1(C)NC(=O)N(CC(=O)N[C@H](C)c2c(C)nn(C)c2C)C1=O |
100,780,133 | CC(C)Oc1ccc(NC(=O)C(C)(C)NS(=O)(=O)Cc2ccccc2F)c2ccccc12 |
7,268,311 | CCCC(=O)NC[C@H](c1ccco1)S(=O)(=O)c1cccs1 |
71,453,559 | N#CCNC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CCN(c2ccc(C#N)cc2)CC1 |
21,303,233 | CC(C)c1c(C(=O)c2cc(Cl)cc(Cl)c2)[nH]c(=O)[nH]c1=O |
53,676,668 | CCOC1=CCCO1 |
100,720,383 | Cn1c(=O)sc2cc(S(=O)(=O)NCc3ccc(OCc4ccc(F)cc4)cc3)ccc21 |
160,197,770 | CC(=O)C1CCC(CCC(=O)CCCCCCCCCCCCCCCCCCC(=O)OC(C)(C)C)CC1.CC[C@@H](CCC(=O)NCCOCCOCC(=O)O)C(=O)OC(C)(C)C |
121,408,839 | C=CCC1(CNC(=O)O)CCCC1=O |
25,008,082 | Cc1nc2c3c(c(C(=O)N(C)C)cn2c1C)CCC1(CCc2cc(F)ccc21)O3 |
146,196,746 | N1=NP1.c1ccc(-c2ccccc2)cc1 |
157,971,286 | c1ccc(-c2ccc(NCN3CCCCC3)c(OCN3CCCCC3)c2)cc1 |
166,109,148 | C=C/C=C\C(=C)SC.CCOC(O)CCc1ccccc1Cl |
148,350,107 | CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)CC2CCC(O)CC2)CC(O)CC(=O)[C@H](C)/C=C(/C)[C@@H](O)CC(=O)[C@@H](C)C[C@H](C)/C=C\C=C/C=C1C |
31,305,746 | Cc1ccc(SCCNC(=O)c2ccc(Cl)nc2)cc1C |
21,062,494 | CCC1CCC(CC(=O)OC(C)(C)C)C1C |
26,487,262 | Cc1cccc(C)c1NS(=O)(=O)c1cc(C(=O)O)cs1 |
159,826,081 | CC.CC(C)N1CCN(C2COC2)CC1 |
110,166,553 | CC1(C)Oc2c(O)cccc2[C@@H]2O[C@@H]3CCCN(Cc4ccc(/C=C/C(=O)O)cc4)[C@@H]3C[C@H]21 |
89,192,126 | CC(C)(C)C[C@@](C(=O)OCOC1C2CC3CC(C2)CC1C3)(C(C)(C)C)C(F)(F)F |
132,028,775 | CCN(C(=O)c1ccc(Cl)cc1-n1nccn1)[C@@H](C)COc1cnc(C(F)(F)F)cn1 |
76,896,639 | CON(C)C(=O)C(N)Cc1c[nH]c2ccccc12 |
162,510,213 | Cn1nc(C2CCC(=O)NC2=O)c2cccc(NC(=O)CN3CCN(CCCC4CCC(N5C(=S)N(c6ccc(C#N)c(C(F)(F)F)c6)C(=O)C5(C)C)CC4)C[C@@H]3C(F)(F)F)c21 |
163,248,145 | CC(C)c1ccccc1-c1cc(Cl)nc(NS(=O)(=O)c2cccc(N)c2)n1 |
155,282,721 | CSC(=O)c1cccc(CCC(C)C)c1 |
139,814,149 | CCCSc1c(F)c(C#N)c(C#N)c(F)c1Nc1cccc(OC)c1 |
159,353,322 | C=CCNC(=O)C(=O)C(CCCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCS1(=O)=O)C(C)(C)C)C(C)(C)C)C2(C)C.C=CCNC(=O)C(=O)C(CCCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCS1(=O)=O)C(C)C)C(C)(C)C)C2(C)C.CC(C)(C)[C@H](NC(=O)N[C@H](CN1CCCS1(=O)=O)C(C)(C)C)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CC... |
71,327,144 | O=C1N=C2SC=C(c3ccccc3)N2C1=Cc1ccccc1 |
139,384,167 | CCC(=O)Nc1cccc(CCCCCN2CCc3ccccc3C2)n1 |
155,581,386 | Cc1ccc(C(C)C)c(N2C(=O)CS/C2=N\C(=O)Nc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cn4)n3)cc2C(F)(F)F)c1 |
58,699,120 | CCCC1CCC(C2CCC(C3CCC(C[C@H](C)c4ccccc4)CC3)CC2)CC1 |
142,410,947 | CC(C)(O)CNC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)nn(-c2cnn(C(F)F)c2)c1=O |
140,321,963 | CCCC[C@H]1C(=O)N2C[C@@H](O)C[C@@H]2C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N2C[C@@H](O)C[C@@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCN)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2cc(F)c(F)c(F)c2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C |
87,410,322 | Clc1ccc(CNCC2CO2)cc1 |
118,044,635 | CC1(C)[C@@H]2CC[C@@]1(C(=O)N1C[C@@H]3C[C@H]1CO3)c1nnc(-c3c(F)cccc3F)cc12 |
22,407,636 | CC1(C)OC(Cl)(Cl)C1F |
157,985,659 | C.C.CO[Si](CCC[Si](CCCn1c(=O)n(CCC[Si](CCC[Si](OC)(OC)OC)(CCC[Si](OC)(OC)OC)CCC[Si](OC)(OC)OC)c(=O)n(CC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(C)(F)F)c1=O)(CCC[Si](OC)(OC)OC)CCC[Si](OC)(OC)OC)(OC)OC |
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