CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
137,304,671 | CCCCCc1[nH]c(=O)c(-c2nnc(Cc3ccc(Cl)cn3)o2)c(O)c1-c1c(OC)cccc1OC |
57,591,846 | O=S1(=O)N/C(=C\c2ccc3ccccc3n2)c2ccccc21 |
39,332,996 | CC(C)C[C@H](NC(=O)Cn1ccc2ccc(F)cc21)C(=O)O |
136,197,131 | Cc1nc(-c2cccnc2)[nH]c(=O)c1CC(=O)N(C)Cc1ccoc1 |
168,904,018 | CC(C)C(C(=O)N1CCCC1C(=O)OC(C)(C)C)c1cc(N2CCC(C=O)CC2)no1.CCCNCC |
169,997,130 | COc1cccc2[nH]c(C(=O)N[C@@H](CC3CC3CC3(C)C[C@@H](C(=O)N[C@H](C#N)C[C@@H]4CCNC4=O)N(C(=O)OC4CCN(C)CC4)C3)C(=O)N[C@@]3(C#N)CCc4cc[nH]c(=O)c4C3)cc12 |
15,669,906 | CC(CO)C(O)(Cn1cncn1)c1ccc(Cl)cc1Cl |
93,487,802 | COc1ccc([C@H](C)NC(=O)c2ccc(OC(C)C)cc2)cc1OC |
161,036,164 | CC1(C)OB(c2ccc3oc4ccc(B5OC(C)(C)C(C)(C)O5)cc4c3c2)OC1(C)C.Clc1ccnc(-c2cc(-c3ccccc3)ccn2)n1.[Pd].c1ccc(-c2ccnc(-c3nccc(-c4ccc5oc6ccc(-c7ccnc(-c8cc(-c9ccccc9)ccn8)n7)cc6c5c4)n3)c2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1 |
51,352,185 | CN1C(N)=N[C@](C)(c2sc(C3CC3)cc2Cl)CS1(=O)=O |
87,100,402 | CCCCC/C=C/NC |
67,236,636 | COC(=O)n1ncc2c(N(C(N)=O)C3CCOc4ccccc43)cccc21 |
154,204,567 | [C-]#[N+]CN(C(=O)CCl)c1c(CC)cccc1CC |
88,554,007 | [C-]#[N+]c1ccc2ccc(C(=O)N=C(N)N)cc2c1-c1c(F)cncc1F |
89,602,956 | CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CCCNC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc(C#N)cc2)NC(=O)[C@H](CCC(N)=O)NC1=O |
171,059 | Cc1ccnc2c1ccc1c(C)cc[n+](C)c12 |
58,578,183 | O=C(CC1CCCC1)Nc1cccc2c1C(=O)N(c1cccc(C(F)(F)F)c1)C2 |
93,479,041 | COc1cccc([C@H](c2c(NC(=O)c3cccs3)sc(C)c2C)N2CCOCC2)c1 |
59,910,926 | COCCC1(C(=O)N[C@@H](Cc2ccc(NC(=O)C(N)CC(C)C)cc2)C(=O)OC)CCCC1 |
118,017,031 | CC(=O)CCCCCNC(=O)CNCC(=O)NCCCC(C)=O |
153,329,104 | COc1cc(B2OC(C)(C)C(C)(C)O2)ccc1OCC(=O)NC1(CO)CCCC1 |
166,665,236 | C=CCCC(O)[C@@H]1CC[C@H]1CN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc(C(=O)NS(=O)(=O)C(C=C)CC)cc21 |
837,277 | CCOc1ccc2nc(NC(=O)CCC3CCCC3)sc2c1 |
57,481,419 | COc1ccc(CCCCN(C(=O)Nc2ncc(SC(C)(C)C(=O)O)s2)C2CCC(C)CC2)cc1OC |
171,100,733 | Nc1ccc2ncc(N[C@H]3CC[C@H](Nc4ccc(-n5ccccc5=O)cn4)C3)nc2n1 |
124,901,245 | C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2[C@@H](O)C[C@@]2(C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCCCCC(=O)O |
156,667,120 | CC1(C)OB(c2ccc3c(ccc4c5ccc(B6OC(C)(C)C(C)(C)O6)c(Cl)c5ccc34)c2Cl)OC1(C)C |
149,576,186 | c1ccc(-c2nc(-c3ccc4c(c3)oc3ccccc34)nc(-c3cccc4c3oc3cccc(-c5ccc6c(c5)oc5ccccc56)c34)n2)cc1 |
11,725,336 | C[C@@H]1C[C@@H]2c3cccc4[nH]c(Sc5ccccc5)c(c34)C[C@H]2N(C)C1 |
166,083,432 | CCn1nc(-c2ccon2)c(C=O)c1Cl |
88,012,965 | CO[C@@H](Cc1ccc(CC#CCOc2ccc(/C(=N/O)c3ccccc3)cc2)cc1)C(=O)O |
164,835,697 | C=C(OCCC(C)C)[C@H](C)COC(=O)C(C)C |
18,571,272 | COc1ccc(CCC(=O)Nc2ccc3c(c2)CCC(=O)N3)cc1 |
69,114,907 | Cc1ccc(C)n1-c1ccc([C@H](O)CNC(C)Cc2cccc(CC(=O)NCc3ccc(C(=O)NCc4ccc(S(N)(=O)=O)cc4)cc3)c2)cn1 |
67,168,314 | CCn1nc(C)cc1C(=O)N1CCC(Oc2ccc(Cl)cc2)CC1 |
86,809,342 | O=C(CN1CCN(C(=O)Cn2ncc(=O)c3ccccc32)CC1)NC1CC1 |
89,698,907 | CCOC(=O)c1ccnc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](F)C2)c1 |
59,582,400 | [N-]=[N+]=NCOC1CC(n2cc(CCCN)c(N)nc2=O)OC1COP(OO)(OOO)(P(=O)=O)P(=O)=O |
1,019,869 | COc1ccc(C(=O)Oc2ccc3cc(Br)ccc3c2)cc1 |
170,174,483 | Cc1ccc(-c2nc3sc(/C=C4\C(=O)c5ccccc5C4=C(C#N)C#N)cc3s2)cc1 |
67,503,529 | COC(=O)c1cc2nc(Nc3c(F)cccc3Cl)n(C)c2c2c1OC(C)(C)C2 |
12,599,701 | CC1OC1CCO |
139,683,110 | Cc1ccc(C(=O)N(C(=O)[C@H](C)[C@H]2NC(=O)[C@@H]2[C@@H](C)O[Si](C)(C)C(C)(C)C)C2CCCCC2)cc1 |
59,963,956 | CN(CCc1ccccn1)C(=O)[C@@H](Cc1ccccc1)N(C)S(=O)(=O)c1ccc(N)cc1 |
118,083,141 | CC(=O)c1ccc2c(c1O)C(O)=C1C(=O)C(C(=O)CC(N)=O)C(CCO)CC1C2 |
67,654,123 | [H]/N=C(\N)N1CCN(CCCCC2C(N3CCN(CCC(=O)OC)CC3)OC(=O)N2C)CC1 |
87,809,315 | CCCCCn1cc[n+](CCCc2ccccc2)c1C(C)C |
117,933,383 | CC(C)(C)OC(=O)NCc1cc(-c2ccc(F)c(Cl)c2)nc(C(O)(CBr)C2CC2)c1 |
51,574,867 | Cc1c(Cl)cccc1N1C(=O)[C@@H]2[C@H](ON(c3ccccc3)[C@H]2c2ccc(OC(F)(F)F)cc2)C1=O |
92,552,441 | CN1CCN(C(=O)c2cc(C(C)(C)C)[nH]n2)C[C@H](Cc2ccccc2-c2ccccc2)C1=O |
87,765,252 | CCCCOc1cccc(C=O)c1Br |
70,260,278 | C[C@H]1OCCC(N)(c2ccccc2F)C1CO |
58,979,358 | Cc1oc(-c2ccc([N+](=O)[O-])cc2)nc1CCOc1ccc(CCC(=O)OC(C)(C)C)c(CNC(=O)OC(C)C)c1 |
22,604,180 | Cc1ccc2ccccc2c1C(=O)O.[TlH3] |
50,791,285 | Cc1cc(OCC(=O)NCc2ccccc2)nc2c1c(C)nn2-c1cccc(F)c1 |
53,239,225 | CCc1c(C(=O)N[C@H](c2cccc(F)c2)C2CCC2)c(C)n(-c2ccccc2)c(=O)c1Cl |
124,924,391 | CC(=O)[C@@H]1[C@@H]([C@H](C#N)C(N)=S)C[C@@H]2[C@H]3CC[C@H]4CCCC[C@]4(C)[C@@H]3CC[C@@]21C |
139,707,139 | [H]/N=C(\N)c1ccc(N2CCN(C3CCN(CC(=O)OCC)CC3CCc3ccccn3)CC2)cc1 |
11,148,647 | C=CC[C@H](O)CO[Si](C)(C)C(C)(C)C |
117,775,744 | CCNC(=O)c1cc2c(-c3cc(S(=O)(=O)CC)ccc3F)cn(C)c(=O)c2[nH]1 |
130,398,492 | CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)O)CC[C@@H]1C)[C@H]1OC2(C=C[C@@H](NOCc3ccccc3)[C@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C |
132,089,520 | COc1nc(C)cc(C)c1CN1CCCc2sc([C@H](C)C3CCN(CC(C)(C)F)CC3)c(C)c2C1=O |
5,931,559 | COc1cc(/C=N\NC(=O)c2ccccc2-n2cccc2)c(Br)cc1OCc1ccccc1Cl |
1,939,843 | COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc(OC)c1OC |
14,687,919 | C#CCOP(N)(=S)OC |
15,174,928 | O=C(COc1ccc(OCCNCC(O)COc2ccccc2)cc1)NC1CCCC1 |
155,312,489 | C/N=C(/C=C(\N)c1ccccc1C)NC(=O)c1ccc2cc(-c3ccc(F)cc3)cnc2c1 |
125,175,515 | CN(C)C[C@H]1COCCN(C(=O)Nc2cccc3c4c(oc23)CCCC4)C1 |
126,749,369 | Cn1cc([C@@H]2C[C@H]2c2c(C(=O)O)cnn2-c2cccc(C3CCCN(C(=O)OC(C)(C)C)C3)c2)nn1 |
170,014,601 | CCOC(=O)[C@H](N)[C@H](C)CCO |
87,403,741 | CS(=O)(=O)OC[C@H](O)c1cccc(C(F)(F)F)c1 |
15,166,994 | O=C(O)CNc1cc(C(=O)O)nc2ccccc12 |
59,297,125 | CC(C)CCC[C@@H](C)C1CC[C@@]2(C)C3CCC4C(C)(C)[C@@H](O)CC[C@]45C[C@@]35CC[C@]12C |
139,496,152 | Cc1ccc2c(c1)c1cc(C)ccc1n2-c1ccc(-c2ccccc2C#N)cc1-c1ccc(-n2c3ccc(C)cc3c3cc(C)ccc32)c(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1 |
155,637,480 | COc1nnc(Oc2c(Cl)cc(B(O)O)cc2Cl)cc1C(C)C |
1,227,890 | O=C1S/C(=C\C=C\c2ccco2)C(=O)N1CCOc1ccc(F)cc1 |
166,143,046 | CC(CCC(=O)NC=O)N1C(=O)c2cccc(N3CC4(CN(c5ccc(N)cc5)C4)C3)c2C1=O |
134,256,326 | CCOc1cc(N2CCN(C)CC2)ccc1Nc1nc(Nc2ccccc2C(=O)NC)c2sccc2n1 |
118,404,958 | CCn1c2ccccc2c2cc(-c3cccc(-c4ccc5c(c4)c4ccccc4n5C)c3)ccc21 |
153,595,035 | C=O.COCn1cc(C(=O)c2nc(-c3noc(C)n3)cs2)c2ccccc21 |
156,424,777 | Cc1ccc2ccc3c(-c4ccccc4)cc(-c4cccc(-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccncc7)n6)cc5)c4)nc3c2n1 |
87,486,303 | CC(C)(C)OC(=O)n1c(-c2ccc(OS(C)(=O)=O)c3c2C(=O)NC3)cc2cc(CN3CCN(CCO)CC3)ccc21 |
100,130,224 | CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccc(C)cc1 |
125,164,176 | CCCCOCC(=O)N[C@@H](C)c1nc(C)sc1C |
140,828,475 | CC(C)(c1ccc(-c2ccc(O)c(F)c2)cc1)c1ccc(-c2ccc(O)c(F)c2)cc1 |
89,141,478 | CCC(Nc1c2c(nc3cc(Cl)ccc13)CCCC2)NC1CCc2[nH]c(=O)ccc2C1 |
125,794,776 | COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(OCc5ccccc5C#N)cc4)c(=O)n32)c1 |
117,598,753 | O=C(O)N(Cc1ccccc1)S(=O)(=O)C1CC1 |
91,754,700 | CCCCCC(/C=C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)CCCC(=O)O)C1CC1 |
141,925,716 | COC(=O)C(CCSC)NC(=O)c1ccc(/C=C/c2cccc3ccccc23)cc1-c1ccccc1C |
166,107,872 | CCCCCCC#CC(=O)c1cccnc1N |
155,005,515 | CNC(=O)c1cncc(-c2cnc(Cl)c(NSc3ccc(C(C)C)cc3)c2)c1 |
94,487,168 | Cn1nc(CC(=O)N2CCO[C@@H]3CCC[C@@H]32)c2ccccc2c1=O |
87,840,387 | CCCC(=O)OC(OCC(=O)O)OC(C)=O |
70,119,749 | CC1CN(Cc2ccccc2)CCC1(O)c1cc(F)cc2occc12.C[C@@H]1CNCC[C@@H]1c1cc(F)cc2occc12 |
164,639,066 | CCC1(CC)CNC(=O)[C@H]1NC(=O)c1cc(-c2ccncc2)nn1C |
167,609,961 | CC[C@@H]1C[C@@]12O[C@@H](OC)[C@H]1OC(C)(C)OC12.CC[C@H]1C[C@]12O[C@@H](OC)[C@H]1OC(C)(C)OC12.CC[C@H]1C[C@]12O[C@@H](OC)[C@H]1OC(C)(C)OC12.CO[C@@H]1O[C@@]2(C[C@H]2COC(=O)c2ccccc2)C2OC(C)(C)O[C@@H]21.O=C=O.O=C=O |
53,694,320 | CON=C(C(=O)O)c1ccccc1COc1ccc(C)cc1C |
100,517,085 | O=C(Nc1ccc(N2CCCCC2)cc1)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 |
24,533,817 | Cc1cc(=O)oc(C)c1C(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 |
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