CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
170,405,307 | CC(c1cncc(Br)c1)C(O)Nc1ncc(C#N)s1 |
68,725,322 | CC1(C)COCC(C)(C)N1.CC1CNCC(C)O1 |
125,922,399 | CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Br)cc(I)c3OCc3ccc(C#N)cc3)c(=O)n2[C@@H]1c1cccs1 |
14,703,861 | CC(C)OC(=O)[C@@H]1OCO[C@H]1C(=O)OC(C)C |
19,802,962 | C=CCC1c2c(N)c3c4c(c2N)C(CC=C)(CC=C)C1(COC4=O)C3 |
147,490,069 | C=CC(=O)OCCCc1ccc(-c2ccc(OCCOC(=O)C(=C)COC)cc2OC)cc1 |
117,754,192 | C[C@@H]1CC2OC2(C)[C@@H](C=O)C1(C)C |
129,483,394 | CCOc1cc(CN2CCOC[C@@H]2[C@@H]2CCC[C@H]2OC)ccc1OC |
18,709,932 | CC(C)(C(=O)Cl)C(=O)C(C)(C)c1ccccc1 |
90,436,108 | OCCOCC(O)c1ccc(Br)cc1 |
118,037,824 | COc1ccc(N(C)C(=O)[C@H](Cc2cccs2)NC(=O)NS(=O)(=O)c2ccccc2C)cc1 |
162,028,799 | C.CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2c(c1)OCO2)C(C)(C)C.[H][H] |
168,853,376 | CCCCC1CCC(c2ccc(-c3cc(F)c(N=C=S)c(F)c3)c(F)c2)CC1 |
156,502,887 | C[C@H](CN(C)C)NC(=O)C1(c2ccc(-c3cccn3C)nc2)CCN(c2ccc(C(F)(F)F)cc2C#N)CC1 |
155,545,738 | c1ccc2[nH]c(-c3ccc(Cn4cc(COc5ccc(-c6ccc(OCc7cn(Cc8ccc(-c9nc%10ccccc%10[nH]9)o8)nn7)cc6)cc5)nn4)o3)nc2c1 |
19,706,726 | NC(Cc1nc2cc(Cl)ccc2cc1CP(=O)(O)O)C(=O)O |
134,352,894 | CC(=O)Nc1sc(CC(F)(F)F)cc1C(N)=O |
130,341,435 | C[C@@H](O)[C@H](NOC(=O)CNOC(=O)[C@H](CCCCN)NOC(=O)[C@H](CO)NOC(=O)[C@H](CCCN=C(N)N)NOC(=O)[C@H](CO)NOC(=O)CN)C(=O)O |
159,144,318 | CC(C)(C)[C@H](c1nc(-c2ccccc2)cn1Cc1ccccc1)N1CC(CO)COC1=O.CC1(C)OCC(CN[C@@H](c2nc(-c3ccccc3)cn2Cc2ccccc2)C(C)(C)C)CO1 |
18,427,874 | CCON=C=C1C=CC(C(=O)Nc2ccc3c(c2)CCC(CC(=O)OCC)O3)C=C1 |
121,528,619 | Cn1ccnc(Sc2nc3ccc(Cl)cc3[nH]2)c1=O |
157,147,624 | CCl.Cc1ccc(S(=O)(=O)Cl)cc1.Cc1ccc(S(=O)(=O)n2c(Cl)nc3ccccc32)cc1.Clc1nc2ccccc2[nH]1 |
88,843,504 | CC(C)(C)c1ccccc1.[O-][Si]([O-])([O-])[O-].[Zr+4] |
13,726,613 | CN1CC(CCN2CCC2)Oc2ncc(Br)cc2C1=S |
159,236,528 | CC(C)(C)Cc1ccc(Cl)cc1.CC(C)(C)Cc1ccc(F)cc1.CC(C)(C)Cc1cccc(Cl)c1.CC(C)(C)Cc1cccc(F)c1.CC(C)(C)Cc1ccccc1.Cc1cc(F)cc(CC(C)(C)C)c1.Cc1ccc(CC(C)(C)C)cc1.Cc1cccc(CC(C)(C)C)c1 |
57,543,110 | NC(=O)c1ccc(-c2ccc(C(=O)NCc3cccnc3)c(NCCc3ccccn3)n2)cc1 |
164,940,085 | N/C(=C\C=C1\C=Cc2ccc(-c3ccccc3)nc2C1)c1cccc(-c2ccc3nc(-c4ccccc4)c4ccc5sc6ccccc6c5c4c3c2)c1 |
138,512,894 | COc1cccc(Cn2cc(Cn3c(=O)c(O)c(C(=O)O)c4sccc43)nn2)c1 |
156,359,609 | CCN1CCN(Cc2ccc(NC(=O)C3Cc4cc(Nc5ccnc6[nH]ccc56)cnc4C(C)C3)cc2C(F)(F)F)CC1 |
70,660,779 | CN(c1nc2nc(C(=O)O)[nH]c2nc1-c1ccc(F)cc1)C1CCCCC1 |
157,193,954 | N#Cc1cnc(C(=O)CCc2cccnc2)nc1 |
22,515,399 | O=C(Nc1nnc(-c2cccs2)s1)C(=O)c1c[nH]c2ccccc12 |
141,535,581 | O=C(Nc1c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)cc1Br)c1cccc(N(CC2CC2)C(=O)c2ccc(OC(F)(F)F)cc2)c1F |
124,380,237 | CCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2ccc(OCC#N)cc2)c2ccc(C)cc2)cc1 |
163,671,985 | Cl[Sb](Cl)Br.[Al].[Li] |
148,545,701 | CCOC(=O)C(=[N+]=[N-])c1ccc(C(C)(C)C)nc1C(C)(C)C |
134,283,667 | O[C@@H]1CCc2ccc(Cl)cc2[C@@H]1O |
145,773,898 | CCCCCCCCCCc1cc(C=O)c(Cc2cc3sc(Cc4sc(-c5ccccc5)cc4OC)cc3s2)s1 |
86,654,954 | CC(C)(C)OC(=O)c1[nH]c2ccc(C(F)(F)F)cc2c1-n1c(=O)c2cscc2n(C(=O)OC(C)(C)C)c1=O |
117,674,036 | O=C(O)NC(c1cccc(OCCCCCCCCCNC[C@@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1)C1CCCCC1 |
126,222,123 | COc1cccc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)c1OCC(=O)Nc1ccccc1 |
155,708,449 | CSCc1cn2ccc(-c3noc(C(F)(F)F)n3)cc2n1 |
92,858,650 | CCN(CC)CCC[C@@H](C)Nc1c2ccccc2nc2cc(Cl)cc(Cl)c12 |
138,608,767 | CC(C)c1cnn2c(N(C(=O)OC(C)(C)C)C3CCN(C(=O)OC(C)(C)C)CC3)cc(Cl)nc12 |
89,048,190 | CCC(C)(C)c1noc2ccccc12 |
155,282,185 | CC(C)N1CCN(c2ccc(Nc3ncc(F)c(N4CCc5ncn(C(C)C)c5C4)n3)nc2)CC1 |
117,779,099 | O=C(O)Cn1c2cnccc2c2ccc(C(=O)O)cc21 |
139,648,384 | C=CC1=C/C(=N\CC)NN(N)N1 |
53,470,410 | CC(C)(C)NC(=O)C(c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccc(F)c(F)c1 |
167,154,545 | c1ccc(-c2ccc(-n3c4ccccc4c4c5c6ccccc6n(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5ccc43)c(-c3ccccc3)c2)cc1 |
162,392,985 | COC(=O)C[C@H]1O[C@@H](S[C@@H]2CN(C(C)=O)C[C@H](n3cc(-c4cccc(F)c4)nn3)[C@H]2O)[C@H](OC)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1OC(C)=O |
161,017,301 | CC(C)(C)OCCN1CC2(C1)CN(CCOC(C)(C)C)C2.CC(C)C(=O)COCCN1CCN(C(C)C)CC1.CC(C)C(=O)COCCN1CCN(c2ccc(C(=O)C(C)C)cn2)CC1.CC(C)CCCCCOC(=O)C(C)C.CC(C)CCCCCOCCC(=O)C(C)C.CC(C)CCCCOCC(=O)C(C)C.CC(C)CCOCC(=O)C(C)C.CC(C)CCOCCCCOCC(=O)C(C)C.CC(C)CCOCCCOCC(=O)C(C)C.CC(C)CCOCCOCCC(C)C.CC(C)CCO[C@H](C)[C@@H](C)OCCC(C)C |
18,543,640 | COc1cc(OCC#N)c([N+](=O)[O-])cc1Cl |
141,974,423 | C=C(O)[C@H](CSSC[C@@H](C(=O)O)N1C(=O)c2ccccc2C1=O)N1C(=O)c2ccccc2C1=O |
101,879,101 | C=CCN[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC |
146,391,761 | c1ccc2cc3c(cc2c1)c1c2ccccc2ccc1n3-c1nc(-c2ccc3ccc4ccccc4c3c2)nc2sc3ccccc3c12 |
59,560,811 | CCCCCCCCCCCCOc1cc(C2([C@H](O)c3ccc(O[Si](C)(C)C(C)(C)C)cc3)SCCCS2)ccc1C |
141,063,292 | CCC(CC)N1OC(N)=CC1c1coc2ccccc12 |
138,714,469 | NCCCCN(Cc1cc2ccccc2[nH]1)[C@H]1CCCc2cccnc21 |
21,502,636 | Cc1ccc(S(=O)(=O)C(Cl)(Cl)SCl)cc1C |
69,313,438 | CCOC(=O)c1cnn(C(c2ccccc2)c2ccccc2)c1 |
162,510,475 | N#Cc1cc2ccc(C(=O)CBr)cc2o1 |
92,857,016 | COC(=O)/C=C\CCOS(C)(=O)=O |
130,379,476 | CC1C(c2ccc3c(c2)C2(c4ccccc4O3)c3ccccc3-c3ccccc32)=CC=CC1c1nc(-c2ccccc2)nc2ccccc12 |
983,976 | Cc1cc(=O)oc2cc(OC(=O)[C@H]3CCCN3C(=O)OC(C)(C)C)c(Cl)cc12 |
87,184,328 | CC(=O)OC(C)(/C=C(\C)C(=O)O)C(C)=O |
3,050,314 | COc1ccc(CC(C)(C)OC(=O)[C@H](C)N)cc1 |
3,098,457 | O=C(c1cccc([N+](=O)[O-])c1)c1ccc2c(c1)C(=O)N(c1ccc(-c3nc4ccccc4[nH]3)cc1)C2=O |
158,437,452 | CC(=O)c1ccc2ccc3ccccc3c2c1.CC(C)(C)OC(=O)Nc1ccc2c(c1)-c1ccccc1C(=O)C2=O.Nc1ccc2c(c1)-c1ccccc1C(=O)C2=O.O=C(Cl)C(Cl)(Cl)Cl.O=C(O)c1ccc2c(c1)-c1ccccc1C(=O)C2=O.O=C(O)c1ccc2ccc3ccccc3c2c1.O=C1C(=O)c2ccc(NC(=O)C(Cl)(Cl)Cl)cc2-c2ccccc21 |
69,121,413 | CCOC(=O)Oc1sc2ccccc2c1OCC(=O)c1ccc(F)cc1 |
87,850,183 | N#CCNC(=O)C(CNC(=O)c1ccc(F)c(F)c1)C1CCCCC1 |
87,885,068 | COc1ccc(C2=NOC(C)(/C=N/O)C2)cc1OC1CCCC1 |
54,430,356 | COP(=O)(CCc1c(C(C)C)c2ccccc2n1-c1ccc(F)cc1)C[C@H](CC(=O)O)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C |
156,722,110 | CC(C)[C@@H](OCc1ccc(F)c(OC(F)F)c1)C(=O)N[C@@H](C)c1ccc(C(=O)O)cc1 |
23,675,874 | CN(C)Cc1ccc(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)cc1 |
25,616,611 | COC(=O)c1sccc1S(=O)(=O)N1CCC[C@@H](C(F)(F)F)C1 |
157,460,515 | CCCNCC(=O)C[C@H](C)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)C12.[H][H] |
155,051,308 | O=C(NC12CC3CC(C1)C(C3)C2)c1cn(-c2ccc(F)cc2F)c2nc(N3CC[C@@H](F)C3)ccc2c1=O |
132,055,525 | Cn1cc(-c2ccc3cnc(NC(=O)CN4CCC(C(F)F)CC4)cc3c2)cn1 |
24,704,134 | N#Cc1ccc(F)c(CN2CCN(c3ccccn3)CC2)c1 |
97,454,175 | O=C(NCc1noc(-c2ccco2)n1)Nc1ccccc1OC[C@@H]1CCCO1 |
143,586,519 | Cc1c(O)[nH]c(=O)c(C(=O)O)c1O |
130,223,610 | C#CC1(/C(C)=C\N(C)c2ccc(F)cn2)C=C1 |
69,127,504 | O=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(OCCN(CC2CC2)C(=O)/C=C/c2ccco2)cc1)C(=O)O |
136,408,282 | [H]/N=C(\N)c1ccc(O)c(S(=O)(=O)NCCc2ccc(C(C)C)cc2NCC(=O)NCCC(=O)O)c1 |
100,344,643 | COc1ccc(N(CC(=O)NCCOc2cc(C)ccc2C)S(C)(=O)=O)cc1OC |
68,581,016 | CCCCCC(C)(C)c1ccc(Oc2ccc3c4c(cccc24)C(=O)N(CC(CC)CCCC)C3=O)cc1 |
157,027,065 | CN1CCN(c2nc(NCCS(=O)(=O)NC3CCCC3)c3ncnnc3n2)CC1 |
155,243,707 | CCCC(=O)OC(C)O/C(=C(/C=N/C)c1ccc(C(C)(C)C)cc1)c1ccccc1C(F)(F)F |
145,365,673 | COc1cccc(OC)c1OC.N/C(=C\N(N)c1cccc(C(F)(F)F)c1)C(=O)NC1c2cc3c(cc2CCC1COC=O)OCO3 |
1,048,324 | CCOc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc(F)cc4)ccc3o2)cc1 |
46,908,364 | COc1cc(C(C)(C)c2cnc(SCC3CCN(CC(=O)O)CC3)n2-c2ccc(F)cc2)ccc1Cl |
167,276,091 | Cc1oc2ccccc2c1CN(C)C(=O)/C=C/c1cnc2c(c1)N[C@H](C)[C@H](N)C(=O)N2 |
158,266,471 | C#Cc1c(C)cc(OC2C(C)(C)C(CC(=O)c3ccc(N4CCC(OC5CC(Oc6ccc(C(=O)NC7CCC(=O)CC7=O)c(OC)c6)C5)CC4)cc3)C2(C)C)cc1C.C#Cc1c(C)cc(OC2C(C)(C)C(CC(=O)c3ccc(N4CCC5(CC4)CN(C4CC(Oc6ccc(C(=O)NC7CCC(=O)CC7=O)c(OC)c6)C4)CCO5)cc3)C2(C)C)cc1C.C=C1CCC(NC(=O)c2ccc(OC3CC(OC4CCN(c5ccc(C(=O)CC6C(C)(C)C(Oc7ccc(C#N)c(OC)c7)C6(C)C)cc5)CC4)C3)cc2OC... |
20,683,784 | CNC(=O)c1ccc(NC(C)=O)cc1O |
54,005,202 | CCN1CCC(c2cccnc2)CC1 |
95,836,862 | COc1cccc(-c2cnc(N)nc2[C@@H]2CCCCN2C(=O)COc2ccccc2)c1 |
157,896,412 | COC(=O)c1ccc2nc(OC)sc2c1 |
143,223,338 | [H]/N=C/c1c(Nc2ccccc2)nc(-c2ccc(C(N)=O)cc2)n(-c2ccc(Cl)cc2)c1=O |
58,815,612 | CCOC(=O)N1C2CCC(N3CCC4(CCCc5ccccc54)CC3)CCC1CC2 |
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