CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
156,197,476 | COc1ccc2nccc(Oc3ccc(NC(=O)c4c[nH]c(CO)c(-c5ccc(F)cc5)c4=O)cc3F)c2n1 |
153,295,376 | [C-]#[N+]/C(C#N)=C(/C#N)OCC |
135,325,953 | Cc1nocc1C(=O)NC(C)c1cc(F)c(CN2[C@@H](C)CC[C@H](c3ccccc3)S2(=O)=O)cc1F |
130,307,675 | CON1CN(c2ccc(C(=O)NC(C)(C)C)nn2)C(O)C1C |
23,444,453 | Cc1c(N(C(=O)O)C(C)(C)C)ccc2nc(NC3CC4CCC(C3)N4C)oc(=O)c12 |
159,092,481 | CCc1cc2[nH]c3cc(-c4c(C)noc4C)cnc3c2cn1.O=C=O |
42,597,035 | CC1(C)CC(=O)C2=C(C1)Nc1c(ccc3ccccc13)C2c1ccccc1O |
95,840,174 | O=C(C1CCCCC1)N1CCC[C@@H](c2[nH]ncc2-c2ccc(Cl)cc2)C1 |
166,478,456 | CN(C)C(=O)CCc1nc2c(N3CC(N(C)C)C3)nc3c(F)c(Br)c(CCC#N)cc3c2n1C1C2CC1N(C(=O)OC(C)(C)C)C2 |
71,047,890 | Cc1cc(Nc2cc(NC3CCOCC3)nc(-c3cccc4c3OCC4)n2)n[nH]1 |
67,415,240 | CCc1nc2ccccn2c1C(=O)NCc1ccc(N2CCC(c3ccc(F)cc3)CC2)cc1 |
129,554,473 | O=C(NCc1cccnc1)[C@@H]1CN(C(=O)Cc2ccccc2)[C@@H]2CCO[C@@H]21 |
90,061,060 | c1ccc(-n2ccc3ccc4c5cc(-c6ccc(N(c7ccc(-c8ccccn8)cc7)c7ccc(-c8ncccn8)cc7)cc6)ccc5n(-c5ccccc5)c4c32)cc1 |
157,002,077 | CC/C=C/C/C=C/C=C/C(O)CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC(C)C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O |
52,948,538 | Oc1ccc(C(F)(F)F)cc1N1CNc2cc(C(F)(F)F)ccc21 |
144,156,197 | CCC(CC)(OCC(O)COc1ccc(C2(c3ccc(C(CC)(CC)OCC4CS4)cc3)CC(C)c3ccccc32)cc1)c1ccc(C2(c3ccc(OCC4CS4)cc3)CC(C)c3ccccc32)cc1 |
170,051,042 | Cc1ccc(CCN(C)Cc2c(C=O)cc(C)c(Br)c2O)cc1 |
136,011,881 | COc1cccc([C@H]2CC(=O)Nc3c2cnn3Cc2ccc(Cl)cc2)c1 |
158,997,850 | CC(C)=NN(C)C.CC(C)N(C)C.CN=C(C)C.CO/N=C(\C)C(C)C.COC(C)C.CON=C(C)C.CON=C(C)C |
71,958,942 | CCCN1C(c2ccc(OC)cc2)=NS(=O)(=O)c2cc(NC(C)=O)ccc21 |
154,336,505 | CNC(=O)SONC(C)=O |
4,261,859 | CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc2ccccc12 |
3,721,615 | COc1cc(C(=O)NNC(=O)c2cc([N+](=O)[O-])ccc2N)cc(OC)c1OC |
140,013,858 | CCOC(Cc1ccc(OCC=C(C)C#Cc2ccc(-c3ccc(C#CC(C)=CCOc4ccc(C(C)(OCC)C(=O)O)cc4)cc3)cc2)cc1)C(=O)O |
162,672,941 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OC(C)(C)C)C(=O)O[C@H]1CC[C@]2(C)[C@H]3C[C@@H](O)[C@@H]4[C@@H]([C@]5(C)CC[C@H](C(C)(C)O)O5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C |
136,102,010 | COc1ccc(OC)c(CCNC(=O)Nc2cnc3ccc(-c4cc(Cl)c(O)c(Cl)c4)cc3n2)c1 |
100,016,006 | COc1ccc2cc(NC(=O)c3c(C)cc(C)n(C[C@H]4CCCO4)c3=O)cnc2c1 |
150,793,699 | CC(=O)OC1=C(NC(=O)O)OC(C)(c2ccccc2F)C1=O |
94,799,241 | CC(C)CNC(=O)CN1C(=O)N[C@@](C)(c2cccc(C#N)c2)C1=O |
129,330,222 | CN(C[C@@H]1CCc2nc(C(F)(F)F)cn2C1)c1ncc(C(N)=O)cc1Cl |
144,212,535 | Cc1nc(I)c2ccoc2n1 |
143,657,170 | CC.NC(CC(O)CCc1ccc(OS)cc1)C(=O)O |
139,560,972 | Cc1ccc(CC(=O)O)c(OCc2cc(-c3cccc(CN)c3)c3ccn(C(C)C)c3c2)c1 |
118,728,522 | O=c1c2ccccc2ncn1CCCCCN1CCN(Cc2ccccc2)CC1 |
72,324,865 | CNC(=O)C(NC(CCc1ccc(C(F)(F)F)nc1)c1ccc(F)c(OC(F)(F)F)c1)c1ccc(F)cc1 |
164,900,379 | CC(C)(C)OC(=O)N1CC2(CC(n3nc(-c4cccnc4)c(I)c3CC#N)C2)C1 |
148,433,030 | CCCCCCCCNOc1cc2sc(C(C)(C)C)cc2s1 |
16,695,634 | C[Si](C)(C)NPN([Si](C)(C)C)[Si](C)(C)C |
118,552,404 | c1ccc(C2=NC(c3cc(-c4ccc(-c5cccc(-c6ccccn6)c5)cc4)cc(-c4cccnc4)c3)Nc3ccc(-c4ccccc4)cc32)cc1 |
144,369,908 | CCc1ccco1.CN |
32,908,221 | C[C@]12CCC(=O)N1[C@@H](C(=O)NC[C@H](c1ccco1)N1CCCCC1)CS2 |
140,546,240 | CCCCCCCS(CCCCCCC)=NC(=S)S |
7,768,415 | O=C1C[C@@H](C(=O)N2CCc3ccccc32)CN1c1ccc2c(c1)OCCO2 |
125,514,104 | Nc1cnc2c(F)cc(I)cc2c1N |
92,767,435 | CCCCC[C@@H](C)NC(=O)c1cncn1-c1ccc(-c2cc(C)cc(C)c2)cc1 |
118,336,155 | CC(C)(C)OC(=O)NCCCCCC(=O)NCCOCCNC(=O)CCCCCNC(=O)OC(C)(C)C |
154,996,970 | O=C(C[C@@H](Cc1ccc2ccccc2c1)n1cc(C(Cc2ccc(OCc3ccccc3)cc2)NC(=O)c2ccc(F)c(F)c2)nn1)NO |
70,452,012 | CC1=C(C(=O)OCC(Oc2ccccc2)C(C)Cl)C(c2ccccc2Cl)C(C(=O)OCC(Oc2ccccc2)C(C)Cl)=C(C)N1 |
70,438,650 | COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)N(C(=O)[C@H](Br)Cc1ccccc1)C(=O)[C@@H]1CCCN1 |
163,638,882 | [B]C1=CC(I)=C(c2c(I)cc(N)c3n[nH]nc23)/C(=I/CC)C1=C |
155,017,642 | Cc1ccccc1N(C1=CC=CCC1)c1ccc(-c2ccc(-c3nc(-c4cccc5ccccc45)cc(-c4cccc5ccccc45)n3)cc2)c2ccccc12 |
161,502,052 | CCC(C)CC(CC(CC)CC)C(C)(C)C |
161,828,144 | Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CCC[C@@H](O)CC(=O)O)cc2Cl)cccc1-c1cccc(-c2cn(CC3CCNC3)nn2)c1C |
170,533,602 | CCC1=C[N+](C)(C)C(=O)[N+](C)(CC(C)CC)C1=O |
12,694,051 | CN1CCC(SCc2ccc(Cl)cc2Cl)(c2ccccc2F)CC1 |
161,090,625 | CC.CC.CCn1c(=O)c2c(ncn2C)n(-c2ccc(Cl)cc2)c1=O.CCn1c(=O)c2c(ncn2C)n(-c2ccccc2)c1=O.CCn1c(=O)c2ncn(C)c2n(-c2ccc(Cl)cc2)c1=O.CCn1c(=O)c2ncn(C)c2n(-c2ccccc2)c1=O |
46,497,323 | Cc1cc(NC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)NC(=O)c2ccccc2F)ccc1Br |
71,303,193 | CC(C)(C)OC(=O)N1CCC(CSc2cnccn2)CC1 |
146,393,049 | CC/C(N)=C/C(N)=C\S |
140,827,568 | Cc1cc2oc3ccc4ccccc4c3c2cc1-c1cccc[n+]1C |
57,726,697 | CC(C)n1oc(=O)nc1C1(C[C@H](C)NCC(=O)N2[C@H](C#N)C[C@@H]3C[C@@H]32)c2ccc(C(=O)N(C)C)cc2CCc2cc(C(=O)N(C)C)ccc21 |
121,263,595 | CC(Br)CC(C#N)CC(Cl)CCCCC(C)(C)C |
70,383,934 | O=C(O)CC(=O)c1ccccc1C1CCN(Cc2ccccc2)C1 |
92,848,057 | O=C(N/N=C\c1ccc([N+](=O)[O-])s1)c1ccccc1OCc1ccc(Br)cc1 |
157,918,336 | O=C=O.O=C=O.O=C=O.[C-]#[N+]c1ccc(-n2ncc(Br)c2-c2c(C)n(-c3cccc(C(F)(F)F)c3)c(=O)n(CC)c2=O)cc1.[C-]#[N+]c1ccc(-n2ncc(C)c2-c2c(C)n(-c3cccc(C(F)(F)F)c3)c(=O)n(CC)c2=O)cc1.[C-]#[N+]c1ccc(-n2ncc(C)c2-c2c(C)n(-c3cccc(C(F)(F)F)c3)c(=O)n([C@H](C)NC=O)c2=O)cc1.[C-]#[N+]c1ccc(-n2nccc2-c2c(C)n(-c3cccc(C(F)(F)F)c3)c(=O)n(CC)c2=O)cc... |
144,539,615 | C=CCC/C=C(\C)C=O.CC.CC1CC2C=CC1N(C)C2 |
25,600,560 | O=C(Nc1nncs1)[C@H]1CCCN(C(=O)c2cccc3ccccc23)C1 |
126,403,844 | COc1cc(C=NNC(=O)c2[nH]c3c(Cl)cc(Cl)cc3c2-c2ccccc2)ccc1OC(=O)c1ccc(Br)cc1 |
165,346,157 | FC(F)Oc1cc(C(F)F)c2ccccc2c1 |
97,055,133 | NC[C@H]1CCc2nnc(C(F)F)n2C1 |
19,431,539 | O=C(NC(C(=O)O)(C1CCC1)C1CCC1)OCc1ccccc1 |
30,887,258 | Cc1cc2ncc(C(=O)NCCCOC(C)C)c(C)n2n1 |
145,327,052 | CC1C=CC(c2ccc(-n3c4ccccc4c4c3ccc3c5ccccc5n(-c5ccccc5)c34)cc2)=CC1 |
12,225,444 | CSc1nncc(=O)n1C |
56,995,287 | c1ccc(-c2ccc(CCc3ccccn3)cc2)cc1 |
156,409,177 | O=C(O)c1c(F)cc(O)c(O)c1Cl |
95,626,040 | C[C@@H]1C(=O)NCCN1S(=O)(=O)Cc1ccccc1C(F)(F)F |
12,223,300 | COc1cc2c(cc1OC)N(C)C1=NCCN1C2=O |
24,428,578 | NS(=O)(=O)c1ccc(NC(=O)CN(Cc2ccccc2)Cc2ccco2)cc1 |
140,548,320 | Cc1c(C)c(C)c2c(c1C)CCC(C(=O)OO)O2 |
16,203,117 | Cc1cccc(C)c1NC(=S)[C@@H](C)N |
68,819,105 | O=C(/C=C/c1ccc(CNC2CC2)cc1)Nc1ccc(-c2ccc(Cl)cc2)cc1 |
161,868,670 | CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4cccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)c4)cc3)cc21.c1ccc(-c2ccc(N(c3ccc(-c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc4)cc3)c3ccc4ccccc4c3)cc2)cc1.c1ccc(-c2ccc(N(c3ccc(-c4cccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)c4)cc3)c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3ccccc3-4)cc2)cc1.c1ccc(-c2... |
92,340,395 | COC(=O)N/N=C(/C[C@@]1(O)C(=O)Nc2ccccc21)c1ccc(Cl)cc1Cl |
58,440,869 | CC(C)NC(=O)c1ccccc1NC(=O)Nc1nc2c(s1)CN(CC1CCCCC1)CC2 |
166,166,923 | Cn1ccn(-c2ccc(-c3cc(F)cc(-c4ccnc(N5CCNC(C(F)(F)F)C5)c4)c3O)cc2Cl)c1=O |
34,178,334 | CCOC(=O)C[C@H](N)[C@@H]1CCN(C(=O)OC(C)(C)C)C1 |
69,867,592 | COC(=O)CC(NC(=O)CNC(=O)OCc1ccccc1)c1ccc(O)cc1 |
5,163,531 | COc1ccccc1NC(=O)CSc1nnc(-c2cccc(C)c2)n1-c1ccc(Cl)cc1 |
69,455,514 | CC(C)(C)[Si](C)(C)OCc1ccc(C(=O)N2CCCc3ccccc32)cc1N |
141,240,547 | O=[N+]([O-])c1ccc(Sc2cccc(C3OCCCO3)c2)c(F)c1 |
89,742,632 | C=CCN(C)C(=O)C(F)(C(F)(F)F)C(C)(CC)OC(F)F |
140,938,752 | O=C(NC1CCC1)N1c2nc(-c3cccc(C(F)(F)F)c3)ncc2N2CCC1C2 |
155,027,706 | C=CN/C(N=C)=C(\C)NCc1cc(C)cc(F)c1 |
57,862,080 | CCOC(=O)c1cc(C2=C(c3cc(Br)ccc3OCc3ccc(F)cc3F)CCC2)cnc1C(F)(F)F |
20,237,950 | C=CCCCCSC1C2CCC(O2)C1CCCCCCC(=O)O |
58,995,998 | Cn1/c(=C/C=C2\CCC(/C=C/C3=[N+](C)c4cccc5cccc3c45)=C2c2ccccc2)c2cccc3cccc1c32 |
139,623,828 | CCCCCN(CCCCC)C(F)CCCC |
5,049,136 | Cc1ccc(C)c2[nH]c(=O)c(CCNC(=O)C3c4ccccc4Oc4ccccc43)cc12 |
97,148,224 | O=C(NCCNc1cccnc1)[C@H]1CCC(=O)N(Cc2ccc(Cl)cc2)C1 |
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