CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
5,918,691 | CCOc1ccc(C(=O)NCC(=O)N/N=C\c2ccc(OC(=O)c3ccccc3C)cc2)cc1 |
134,597,310 | C=NC(=O)N(CC)c1cc(SC)cnc1C |
170,361,835 | CC(C)N1CC(CN2CCN(CC3CCN(C)CC3)CC2)C1 |
89,582,837 | CCCCOC(=O)N1CCCC1C(=O)OC1CCc2cc3c(cc2C1=O)COc1cc(Cl)ccc1-3 |
162,159,286 | CCCCCCCCCCCCSc1nnc(-c2ccccc2)o1.CCSc1nnc(-c2ccccc2)o1.CSc1nnc(-c2ccccc2)o1.Clc1ccc(-c2nnc(SCCC3OCCCO3)o2)cc1.Fc1ccc(CCSc2nnc(-c3ccccc3)o2)cc1.Fc1ccc(CSc2nnc(-c3ccc(Cl)cc3)o2)cc1.Fc1ccc(CSc2nnc(-c3ccccc3)o2)cc1.Fc1ccc(CSc2nnc(-c3cccnc3)o2)cc1.O=C(CSc1nnc(-c2ccccc2)o1)c1ccc(Br)cc1.c1ccc(-c2nnc(SC3CCCCC3)o2)cc1 |
124,135,583 | CCCC1CCC(c2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(OC(F)(F)C=C(F)F)c(F)c4)c(F)c3)cc2)OC1 |
124,448,029 | Cc1c(/C=N\NC(=O)COc2ccc(-c3ccccc3)cc2)c2ccccc2n1C |
68,064,380 | Cc1ccc(N(C)c2ccc(C(=O)c3ccc(NC(=O)c4ccc5c(c4)OCO5)c(C(=O)O)c3)nc2)cc1 |
161,371,463 | Brc1cnn2c1C1(CCC2)SCCCS1.CC1(C)C(=O)N(Br)C(=O)N1Br.FC1(F)CCCn2ncc(Br)c21.Nc1c2c(cc3c1CCC3)CCC2.O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1cnn2c1C(F)(F)CCC2.O=C1CCCn2ncc(Br)c21.O=S(O)Nc1cnn2c1C(F)(F)CCC2.SCCCS |
121,225,709 | CCCCN(c1nc(N(C)CCCN(CCN(CCCN(C)c2nc(N(CCCC)C3CC(C)(C)N(C)C(C)(C)C3)nc(N(CCCC)C3CC(C)(C)N(C)C(C)(C)C3)n2)c2nc(N(CCCC)C3CC(C)(C)N(C)C(C)(C)C3)nc(N(CCCC)C3CC(C)(C)N(C)C(C)(C)C3)n2)c2nc(N(CCCC)C3CC(C)(C)N(C)C(C)(C)C3)nc(N(CCCC)C3CC(C)(C)N(C)C(C)(C)C3)n2)nc(N(CCCC)C2CC(C)(C)N(C)C(C)(C)C2)n1)C1CC(C)(C)N(C)C(C)(C)C1 |
100,229,075 | CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1Cl |
140,198,953 | Cc1cnc(C)n1CC(C)C(=O)CC(C)O |
134,201,779 | CCn1cncc1-c1cn(C(=O)OC(C)(C)C)c2ccc(OC)cc12 |
163,451,715 | COC1CN(C(N)=O)C(C(N)=O)(c2ccc(Cl)cc2)C1 |
140,170,807 | C=CCOc1ccc2[nH]nc(NC(=O)COCc3ccccc3)c2c1 |
70,776,839 | Cn1cccc1-c1cc(C(=O)NCCc2nc3c(s2)CCCC3)[nH]n1 |
66,762,314 | COc1ccc(-c2ccc3c(c2)N(CC(C)NCC(=O)N2CCC[C@H]2C#N)CC3)cc1 |
140,971,569 | C[C@]12CCC(=O)NC1=CC[C@H]1[C@@H]3CCC[C@@]3(CC(=O)NC3CCCC3)CC[C@@H]12 |
89,925,633 | Nc1nnn2c1CCC2c1ccc(F)cc1 |
131,806,642 | CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCC(C)C |
66,601,326 | N[C@@H](Cc1cn(F)c2ccccc12)C(=O)O |
170,265,097 | CC(=O)N1CCN(C(C)(C)CCC(C)(C)N(C)CC2CCCN2)CC1 |
71,353,201 | CC1CN(N)CCO1 |
24,896,963 | COc1ccc(Cl)cc1C(=O)/N=c1/sc(C(C)(C)C)cn1CC1CCCCO1 |
157,587,216 | Brc1ccccc1.C.FC(F)(F)C(c1ccc(N(c2ccccc2)c2ccc(N(c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1)(c1ccc(N(c2ccccc2)c2ccc(N(c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1)C(F)(F)F.FC(F)(F)C(c1ccc(Nc2ccc(N(c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1)(c1ccc(N... |
10,073,193 | Cc1nc2cc(OC[C@@H](O)CN3CCN(CC(=O)Nc4ccc(C#N)cc4)CC3)ccc2s1 |
87,756,983 | N[C@H]1CCCN(P(N)(=O)NC(=O)c2ccc(Cl)cc2)C1=O |
66,649,148 | Cc1ccc(-c2ccc(CNc3nc(N)nc(-c4ccc(CC(N)C(=O)O)cc4)n3)cc2)cc1 |
144,633,511 | CNc1nnc(CCCCc2nnc(NC(=O)C/C(N)=N/NN)s2)s1.NN/N=C(\N)CC=O |
167,454,215 | c1ccc(-n2c3ccccc3c3ccc(-c4ccc(-c5nc6c(ccc7sc8ccccc8c76)o5)cc4)cc32)cc1 |
57,912,200 | Cc1c(C)c(-c2nc3c(C)c(C)c(C)c(C)c3o2)c(C)c([N+](=O)[O-])c1C |
78,035,811 | NC(=O)c1cc(-c2cncnc2C(N)Cc2cc(F)cc(F)c2)ccc1F |
68,496,825 | O=[N+]([O-])c1ccccc1Cc1nsc(N2CCNCC2)n1 |
673,938 | c1ccc(CSc2nnc(-c3ccco3)n2-c2ccccc2)cc1 |
87,671,794 | CC=Cc1oc(OC(=O)O)cc(=O)c1OCc1ccc(C)cc1 |
19,930,474 | CN1CCC(n2nc(-c3ccc(Cl)c(Cl)c3)c3cnccc32)CC1 |
126,412,406 | O=C(O)c1ccc(COc2ccc3ccccc3c2C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc1 |
167,467,721 | CC1(C)CC(C(=O)Nc2c[nH]c3ccc(OCCC4C[C@@H]5CN(CC(F)(F)F)C[C@@H]5C4)cc23)C1 |
14,998,918 | c1ccc(C[N+]2=C(C3CCCCC3)c3ccccc3CC2)cc1 |
170,585,495 | C=NC1=C(/C=N/CC)C(C)CN(c2cnc3c(c2C)NCCO3)C1.CC(=O)Cc1ccc(C)cc1.CCC(C)(O)CC.CS |
132,240,363 | Cc1cc(C2=CSC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C=O |
119,072,308 | CCn1ccc(C(=O)N2CC[C@]3(OC)CC[C@@H](OC)C[C@H]23)n1 |
86,581,526 | CCOC(=O)NC(=O)c1ccsc1NC(=O)c1ccnc(NC(=O)N2CCCCC2)c1 |
70,886,342 | CC1(C)C2=c3c(c4cc(-c5ccc6sc7ccccc7c6c5)cc5c4n3-c3c1cccc3C5(C)C)=CC(c1ccc3sc4ccccc4c3c1)C2 |
13,486,713 | O=C(O)CCCC1=NS(=O)(=O)c2ccc(C(F)(F)F)cc2N1 |
139,849,275 | CCCCCC1CCC(C2CCc3c(cc(F)c(OC(F)(F)F)c3F)C2)CC1 |
126,226,021 | COc1ccc(C(=O)N/N=C/c2cc(Cl)ccc2OC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1 |
118,162,724 | CC(N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@](F)(Cl)[C@@H]1O)Oc1ccccc1)C(=O)O |
95,221,370 | CC(C)[C@@H](C(=O)N1CCC2(CC1)CN(C)CCN2C)c1ccc(Cl)cc1 |
6,279,098 | C/C(=N\OCc1nc2c3cnn(-c4ccccc4)c3ncn2n1)c1ccccc1 |
68,891,945 | CC(C)(C)CC(NC(=O)Oc1ccoc1)C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)c1ccccn1 |
89,146,921 | COc1cc2ncnc(Oc3cccc(N)c3)c2cc1OCCN1CCC(CO)CC1 |
88,437,490 | C/C(=N\O)c1ccc(Sc2cc([C@@]3(O)CCO[C@@H](C)C3)cs2)cc1CC#N |
141,305,389 | CN1CCc2ccc(Nc3cc(N(C)c4ccccc4)ncn3)cc2C1 |
32,081,830 | Cc1nnc(NC(=O)c2cnn(-c3cccc(Cl)c3)c2C)s1 |
97,475,805 | Cc1csc(CN2CCC3(CC2)C[C@H](COCC2CC2)N(C)C3)n1 |
140,446,584 | NC(N)=NCCC[C@H](NC(=O)COC1(Br)CC=Cc2ccccc21)C(=O)O |
163,371,203 | COC(=O)CN1CC2(CC2)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2C1=O |
69,830,542 | NCCOc1cccc(-c2nc3c(OC(N)=O)cccc3[nH]2)c1 |
100,350,337 | COc1ccccc1OC[C@@H](C)NC(=O)Cc1cccs1 |
158,159,741 | CNCC(=O)OCc1cccnc1N(C)C(=O)OCn1nc(C(=O)Nc2ccc(C)cc2Cl)cc1F |
92,149,927 | CCCCCCCCCCCC1=NC[C@H](C)N1 |
57,769,505 | CCOCCNc1c(N2CCN(C(=O)CCC(=O)N[C@H](C)c3ccccc3)CC2)cnn(-c2ccccc2)c1=O |
124,629,897 | CCOC(=O)[C@@]1(C)CCNC1=O |
88,707,408 | CC1CCCC(C)(C)C1(O)CCC1CO1 |
67,168,636 | CS(=O)(=O)c1cccc(-c2cccc3c2OCC[C@H]2CN(C(=O)O)C[C@H]32)c1 |
88,436,032 | O=C(O)/C=C/C(=C\CCc1ccc(C23CC4CC(CC(C4)C2)C3)c(OCC(=O)O)c1)c1cccc(C(F)(F)F)c1 |
2,896,355 | CCOC(=O)N1CCN(C(=O)c2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)CC1 |
135,238,307 | C=CC(=O)Nc1cncc(-c2cnc3c(c2)c(-c2ccnc(C#N)c2)cn3COC(=O)[C@@H](N)[C@@H](C)CC)c1 |
1,317,592 | O=[N+]([O-])c1ccc(CN2CCC(N3CCN(c4ccccc4F)CC3)CC2)cc1 |
11,438,988 | CC(=O)[C@H]1CC[C@H]2[C@@H]3[C@H](C)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C |
164,901,498 | CC.CCC/C(COC(=O)N(C)C1CCCC1)=C(N)/C(C)=C/C=C(/OC1CCCCC1)C(C)C.CCC=O.CCCC.CNC |
40,105,749 | CCc1ccccc1N(C(C)=O)c1nc(CSc2nc(C)c(CC(N)=O)s2)cs1 |
136,876,907 | Cc1cc(=O)[nH]c(-c2cccc(NC(=O)COc3ccc(S(=O)(=O)Nc4ccc(Br)cc4)cc3)c2)n1 |
93,125,226 | COc1cccc([C@H](CC(=O)NCCCN2CCOCC2)c2c[nH]c3ccccc23)c1OC |
26,863,025 | C[C@@H]1CN(S(=O)(=O)c2ccc(NC(=O)Cc3ccccc3[N+](=O)[O-])cc2)C[C@H](C)O1 |
140,495,049 | CC(C)(C)[Si](C)(C)OC1CCCC(OC(=O)c2ccccc2OCO)CCC1 |
3,024,182 | N#CC(=NN=C(N)N)c1ccc(Cl)cc1Cl |
134,235,288 | C[C@H](NC(=O)[C@@H](O)C1CCC1)C(=O)NN |
164,163,494 | C[C@@H](COC(=O)NCCOCCN1C(=O)CC(SC[C@H](N)C(=O)O)C1=O)NC(=O)N(C[C@@H]1CNC[C@@H]1F)C[C@@H](c1nc(C2(C)CC(F)=CC=C2F)cn1Cc1ccccc1)C1CCOCC1 |
4,440,934 | Cc1c(C(=O)Nc2cccc(Cl)c2)sc2ncnc(N(C)c3ccccc3)c12 |
125,031,184 | CC[C@@H]1/C=C/C=C/C[C@H](C)[C@@H](O)[C@](C)(O)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H](C)/C=C/C(=O)O[C@H]2[C@@H](C)[C@@H](CC1)O[C@@]1(CC[C@@H](C)[C@H](C[C@H](C)O)O1)[C@@H]2C |
166,832,329 | C/C(=C\CC(C)(C)CN1C(=O)C=CC1=O)COCC(C)(C)C |
87,113,978 | NC(=O)C1=CC(C(F)(F)F)=CCC1=C1C=CNN1 |
125,430,893 | COc1cc(NC2=CC(=O)NC2)ccc1-n1cccc1 |
141,487,094 | c1ccc([Se]c2nnc(-c3ccccc3)o2)cc1 |
1,306,144 | CC/N=C1/S[C@@H](CC(=O)Nc2ccc(OC(C)=O)cc2)C(=O)N1CC |
168,736,043 | O=C1C(=Cc2nc3oc(-c4ccccc4)nc3n2-c2cccnc2)C(=O)c2cc3ccccc3cc21 |
27,375,571 | CCn1c(SCC(=O)Nc2ccc(NC(C)=O)cc2)nc2c(-c3ccc(C)cc3)csc2c1=O |
100,172,171 | O=C(Nc1nnc(S(=O)(=O)NCCSCc2ccccc2)s1)c1ccc(Cl)cc1Cl |
22,989,370 | Cc1cc2nc(C(C)(C)C(=O)OC(C)C)cn2nc1NCCCN1CCC(OC(c2ccccc2)c2ccccc2)CC1 |
156,487,966 | Cc1cc(NC(=O)c2c(C)c(C(=O)C(=O)NC3CC4CC3C4)n(C)c2C)ccc1F |
339,437 | C=CC(O)Cn1ccnc1[N+](=O)[O-] |
11,785,105 | COc1nc(SCC(N)c2nccn2C)cnc1NS(=O)(=O)c1cccc(Cl)c1Cl |
118,734,441 | [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H]3NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](CCSC)NC(=O)[C@H](Cc4ccccc4)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)CSSC[C@H](NC(=O)[C@@H](CSSC[C@H](C(=O)NC(CCCCN)C(=O)N[C@H](Cc4ccc(O)cc4)C(=O)NC(C(=O)N[C@@H](Cc4ccccc4)C(N)=O)... |
130,231,235 | CCCCNc1ncc2c(-c3ccc(S(=O)(=O)N4CCCCC4)cc3)nn(C3CCC(O)CC3)c2n1 |
153,423,546 | CC1(C)c2ccc(-c3ccccn3)[c-]c2N(c2ccc3c4cccc5c6ccc[c-]c6n(c3n2)c54)c2ccccc21.[Pt+2] |
162,352,271 | O=C(O)c1ccc2nc(CN3CCC(c4cccc(OCc5cc6ccoc6cc5F)n4)CC3)n(C[C@@H]3CCO3)c2n1 |
144,411,803 | CC.CCc1nc2ccccc2[nH]c1=O.Cc1cc(C(=O)N[C@@H](CCCCCC(F)(F)CC2CC2C(=O)NS(=O)(=O)C2(C)CC2)C(=O)N2CCCC2C(N)=O)no1 |
146,603,320 | c1ccc(N(c2ccccc2)c2ccc3c4ccc(N(c5ccccc5)c5ccccc5)cc4c4c5cc(N(c6ccccc6)c6ccc(-c7cccc8cc(N(c9ccccc9)c9ccc%10c%11ccc(N(c%12ccccc%12)c%12ccc%13ccccc%13c%12)cc%11c%11c%12cc(N(c%13ccccc%13)c%13ccc%14ccccc%14c%13)ccc%12c%12ccc(N(c%13ccccc%13)c%13ccc%14ccccc%14c%13)cc%12c%11c%10c9)ccc78)cc6)ccc5c5ccc(N(c6ccccc6)c6ccccc6)cc5c4c... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.