CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
98,148,777 | CCOc1ccc(N([C@H](C)C(=O)N[C@@H]2C[C@@H]3CC[C@@H]2C3)S(C)(=O)=O)cc1 |
168,095,447 | CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O)C(O)C(=O)NCCC(=O)NCCC(=O)CC1(CCCCc2ccccc2CCCCC2(CC(=O)O)CC2)CC1 |
5,028,866 | NC(=O)c1ccsc1NC(=O)CSc1nnnn1-c1ccccc1 |
121,295,363 | C=C(OC)C(=O)Nc1cc(OC)c(OC)cc1C(=O)O[C@H]1C[C@H](O[C@@H]2C(=O)C(NC(=O)OC)=C3/C(=C\CSSSC)[C@]2(O)C#C/C=C\C#C[C@@H]3O[C@@H]2O[C@H](C)[C@@H](NO[C@H]3C[C@H](O)[C@H](SC)[C@@H](C)O3)[C@H](O)[C@H]2C[C@H]2C[C@H](OC)[C@@H](NC(C)C)CO2)O[C@@H](C)[C@@H]1O |
91,176,646 | Cc1ccc(S(=O)(=O)N2C(CCCNC(=O)C3CCCC3)CCC2c2ccc(F)cc2)cc1 |
56,689,430 | Cc1cc2c(c(=O)ccn2-c2cn[nH]c2C)c(=O)o1 |
167,110,726 | COc1cc(F)c(Br)cc1C(=O)NC1C2CCC(C2)C1C(=O)O |
158,231,108 | C.CC.CC.CCC1=NOC(C(C)C)C1.CCC1CC(C(C)C)=NO1 |
16,245,166 | Cc1ccc(Nc2nc(COC(=O)[C@H](Cc3ccccc3)NC(=O)OCc3ccccc3)cs2)cc1 |
20,805,949 | COc1ccc(-c2cc3ncnn3c(Nc3ccc4cn[nH]c4c3)n2)cc1OC |
170,442,265 | Cc1cc(NCCN(C)C)nnc1-c1ccc2sccc2c1O |
163,813,598 | CCCC1C2CCCCC2CC2CCCC21 |
169,570,255 | CCCC(CC)c1cccnc1C(=O)O |
27,001,148 | C[N+](C)=C1C=CC(=C(c2ccc(N3CCOCC3)s2)c2ccc(N3CCOCC3)s2)S1 |
142,599,312 | C=C1CC(C)(C)CC(CN)(CCC(CO[N+](=O)[O-])O[N+](=O)[O-])C1 |
18,913,596 | c1ccc2c(c1)CCC1CCCC(C2)C1 |
58,040,350 | CCCOC(=O)CCNc1nc(Nc2cccc(C(F)(F)F)c2)nc(OCC(F)(F)F)n1 |
156,954,133 | CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCC(C)C |
91,914,120 | Cc1ccc(C(=O)N2CCC(Oc3ccc(C(=O)N4CCOCC4)cn3)CC2)cc1 |
168,258,141 | C#CC.C/C=N\N1C=CC(Oc2ccc(N/C(=N/C=C/CCC)c3nc4c(cc3C)OCC(C)CN4CCCCC)cc2C)=CC1.CC.CCC(C)CC(F)(/C=C/C(C)=O)CC |
738,764 | Cc1ccc2nc(-c3cc(N)cc(N)c3)oc2c1 |
58,710,529 | CCOC(=O)c1cc([C@@H](C)NC(=O)OC(C)(C)C)[nH]n1 |
161,645,503 | COc1cc(-c2nc3cc(N4CCCN(C(C)C)CC4)ccc3n2CC(=O)CC(C)(C)C)ccc1F |
4,658,102 | O=S(=O)(Oc1ccc(Cl)cc1)C1CCCCC1 |
143,103,886 | C=C/C(=C\C(C)=C/C)c1c(C)cc(O)cc1C.CC(C)(C)OC(=O)CCc1ccc(N)cc1F |
144,854,807 | COc1cc(N=S(C)(=O)C2CC2)cc2ncnc(Nc3ccc(F)cc3OC3CCOC3)c12 |
27,184,525 | O=[N+]1c2ccccc2N([O-])[C@H](CSc2nc3ccccc3[nH]2)[C@@H]1CSc1nc2ccccc2[nH]1 |
129,307,027 | CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3c(F)cc(N4CCCC4)cc3F)C[C@@]21C |
11,693,148 | CC(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C |
69,296,934 | CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2F)n(-c2ccc3ncccc3c2)n1 |
158,707,378 | C=C(C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@](O)(COC)CC[C@@H]4[C@H]3CC[C@]12C.C=C(C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C.C=C(CBr)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@](O)(COC)CC[C@@H]4[C@H]3CC[C@]12C.C=C(CBr)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C.C=C(CO)[C@H]1CC[C@H]2[C@@H... |
162,450,505 | Cc1cn([C@H]2C[C@H](OP(O)(=S)OC[C@H]3OC(n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP(=O)(S)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3OP(O)(=S)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3OP(O)(=S)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP(O)(=S)OC[C@]34O[C@@H](n5cc(C)c(=O)[nH]c5=O)[C@H](O[C@H]3C)[C@@H]4OP(O)(=S)OC[C@]3... |
68,424,368 | CCOC(=O)CC(Cc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)c1cc(C)[nH]n1 |
162,181,100 | C.CCN(CCC(=O)OCC(=O)c1ccccc1)c1ccc(/N=N/c2c(C#N)cc([N+](=O)[O-])cc2[N+](=O)[O-])c(NC(=O)OC)c1 |
25,003,270 | NC(=O)Nc1[nH]c(-c2cccc(CO)c2)cc1C(N)=O |
118,529,380 | CC(=O)Oc1ccc(-c2n[nH]c(-c3ccc(OC(C)=O)cc3)n2)cc1 |
161,549,946 | CCC(C)(C)OC(=O)N1CCC(O)CC1.O=C(c1ccccc1)C1(O)CCCCC1 |
159,910,244 | Cc1c(CC#N)sc([C@H](C)C2CCN(C(=O)OC(C)(C)C)CC2)c1C.Cc1c([C@H](C)C2CCN(C(=O)OC(C)(C)C)CC2)sc2c1C(=O)NCC2.O=C=O |
18,931,224 | COc1cc(OC)c(C(=O)CCCCCl)cc1NS(=O)(=O)c1ccc(S(=O)(=O)c2ccc(C(F)(F)F)cn2)s1 |
89,936,031 | CCC1COC[C@H](C(C)(C)C)C1C(C)(C)C |
16,799,803 | CCCn1/c(=N/C(=O)c2nc3ccccc3s2)sc2cc(S(C)(=O)=O)ccc21 |
14,834,822 | O=C=NCCc1cccnc1 |
89,898,211 | Cn1c(Nc2cc(CNC3(C)CCCCC3)ccc2Cl)nc2cc(C(=O)NCCN3CCCCC3)ccc21 |
118,306,144 | CC(=O)N1c2c(F)cc(-c3cnn(C4CC4)c3)c(OC3CCC3)c2CCC1C |
148,400,730 | N[C@H](CNC(=O)C1(c2ccc(F)cc2)CCCC1)C1C2CC3CC1CC(C(=O)Cc1ccncc1)(C3)C2 |
6,454,272 | C=C(C)C(=O)OC.C=C(C)C(=O)OCCOC(=O)C(=C)C.C=CCOC(=O)OCCOCCOC(=O)OCC=C |
69,916,651 | CCOCCn1cnc(C(=O)OCC)n1 |
144,759,132 | COc1cc(-c2ccc(Cl)c(C)c2)ccc1-n1c(=O)ccc2cc(S(=O)Oc3c(F)c(F)c(F)c(F)c3F)ccc21 |
88,828,967 | CCCCCC1=Nc2ccc(-c3ccccc3)cc2C1=S(=O)=O |
14,834,731 | Cc1ccc(O)c2c1C(c1ccccc1)C(C)C2=O |
135,841,608 | CCCn1c(=O)c2[nH]c(/C=C/c3ccc(O)c(OC)c3)nc2n(CCC)c1=O |
88,010,742 | CCOOC(=O)CCc1ccc(OCCn2c(C)nc3ccccc3c2=O)cc1 |
117,617,367 | CN(CCO)c1ccc(/C=C/c2ccc(/C=C/C3=C(C#N)C(=C(C#N)C#N)OC3(C)C)s2)c(OCc2ccccc2)c1 |
92,375,192 | C[C@H](NC(=O)c1ccc(NC(=O)C2=CSCCO2)cc1)c1ccccc1 |
20,190,139 | O=C(Cl)C(NC(=O)N1CCN(Cc2ccccc2)C(=O)C1=O)c1ccccc1 |
144,735,604 | C=CC(=O)Nc1ccc(C2=CC(C)=CC3NC=CC3=C2)cc1F.[H][H].[H][H] |
140,048,358 | Cn1cc(C(=O)NCc2ccc(C(C)(C)C)cc2)c(OS(C)(=O)=O)n1 |
72,895,198 | COCC1(NC(=O)Nc2ccc3[nH]ccc3c2)CCCC1 |
95,283,279 | O=C(c1cnc(-c2ccccn2)s1)N1CCC[C@@H](n2cccn2)C1 |
22,923,794 | CCOc1ccc(NC(=O)c2cnc(C(=O)O)c(OC)c2)cc1 |
155,179,943 | CC(C)(C)c1ncnc2c1NCC(C1CCN(C(=O)Nc3nc(C(C)(C)C)c4ccccc4n3)C1)N2 |
25,647,123 | COCCCNC(=O)c1cccc(S(=O)(=O)N2C[C@@]3(C)C[C@@H]2CC(C)(C)C3)c1 |
145,801,591 | CC(N)OC(C)(N)C(C)O |
125,898,940 | COc1cc(/C=C(\C#N)C(=O)Nc2ccccc2C)cc(I)c1OCc1cc(C)cc(C)c1 |
141,424,349 | CNC1CCC(Nc2ccnc3ccc(-c4cc(Cl)c(O)c(Cl)c4)cc23)CC1 |
140,233,303 | OC1CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)(O)C1(O)O |
92,685,195 | CC[C@H](NC(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC)c1ccc(C)cc1 |
45,009,501 | Cc1cccc(CN2CCC(C(=O)Nc3ccc(S(=O)(=O)Nc4cccc(Cl)c4)cc3)CC2)c1 |
157,360,855 | N#Cc1ccc(CCCC(=O)[C@@H]2CCCN2)cc1 |
122,635,099 | Cn1cncc1/C=C/C(=O)c1nccs1 |
146,428,357 | C=C(Cl)/C=C(\C=CC)C12CC1CN(C(=O)c1cnn3c1NCCC3C)C2 |
153,621,823 | CC1CCCN1.c1cc(Nc2ccc3scnc3c2)c2ccsc2n1 |
43,908,068 | CCOC(=O)c1ccc(NC(=O)c2ccc(F)cc2)cc1Cl |
100,214,614 | CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1 |
21,131,995 | Cc1ncc(C(O)P(C)(C)=O)c2c1OC(C)(C)OC2.[Ac] |
170,690,068 | CN1CCN(c2c([N+](=O)[O-])ccc(Oc3ccccc3Cl)c2Cl)C[C@@H]1CO |
160,794,951 | CC(C)C1(C)CCC1.CC(C)C1(c2ccccc2)CCC1.CC(C)C12CC(C1)C2.CC(C)C1CC(C)(F)C1.CC(C)C1CC12CC2.CC(C)C1CCC1 |
165,064,389 | CC(=O)c1sc(OC2CCCC2)nc1C |
168,428,418 | C#C[C@]1(COC(=O)OCCC23CC4CC(CC(C4)C2)C3)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O.C#C[C@]1(COC(=O)OCCC23CC4CC(CC(C4)C2)C3)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1OC(=O)C(C)C.CC(C)C(=O)Cl |
121,336,262 | OCCCCOI |
135,738,370 | CCOc1ccc(S(=O)(=O)NC(CCCc2ccccc2)C(C)C)cc1-c1nn2c(C3CCCC3)nc(C)c2c(=O)[nH]1 |
87,138,141 | CCOC1C=CC=C2Oc3ncccc3C(=CCCN3CCC(O)(c4ccc(Cl)cc4)CC3)C=C21 |
170,410,080 | Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(C1CC(N3CCOC3=O)C1)[C@H](CC(C)(C)C)CO2 |
20,208,504 | O=c1oc(NCc2ccccc2)nc2ccc(I)cc12 |
9,943,630 | CCCC1CC(=O)N(C(Cc2cscn2)C(N)=O)C1 |
156,395,576 | C=C/C=C(C)/N=C/C(C)CSN/C(Cl)=N/C |
71,387,767 | Cc1ccc(C(NC(=S)S)c2ccccc2)cc1C |
169,829,776 | CC(=O)Nc1ccc(O[C@H]2O[C@H](CC(C(=O)O)C(=O)O)[C@@H](O)[C@H](O)[C@@H]2O)cc1 |
45,882,207 | CNS(=O)(=O)c1cc(/C=C/C(=O)NCCN2CCN(c3cccc(C)c3)CC2)ccc1OC |
21,028,293 | O=C1CCN(C2CCCCC2OCCc2c(Cl)cccc2Cl)C1 |
97,856,066 | Cc1noc(C)c1[C@@H](C)C(=O)NCc1cccc(C(=O)O)c1 |
53,601,943 | c1ccc2nc(CSc3nnc(N4CCCC4)s3)ccc2c1 |
130,404,580 | COc1ccccc1N1CC[C@@](C)(C(=O)c2ccc(C)cc2)C1=O |
1,812,469 | O=C1NC(=S)N(c2ccccc2F)C(=O)/C1=C/c1ccc(N2CCCCC2)o1 |
118,183,844 | C=CCO[C@H]1CO[C@H]2C1CCC[C@H]2OCC=C |
97,443,349 | COc1cccc(CCc2ccccc2-c2nc([C@H]3CCOC3)no2)c1 |
98,125,635 | COC(=O)c1c(OC)c(Cl)c2c(c1OC)C(=O)[C@]1(O2)C(OC)=CC(=O)[C@@H](C(=O)OC)[C@@H]1C |
52,926,132 | CCCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCCCCCCCC |
97,970,178 | CC(=O)C1=NN(c2ccc(Cl)cc2)[C@@]2(S1)c1ccccc1C(c1ccc(Br)cc1)=NN2c1ccccc1 |
60,177,666 | Cn1c(C(=O)N2CCC(c3ccccc3)CC2)cc2cc(F)ccc21 |
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