CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
25,021,438 | CCCCOC(=O)/C=C\c1ccccc1 |
110,165,687 | COc1ccccc1CN(CC(=O)O)C(=O)c1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1C |
155,158,199 | [H]/N=C(C(/C)=C/C=C\C(=C)NC(=O)c1cc2c(cc1F)CCN(C(=O)N1CCOCC1)C2)\N1CCCC/C1=N\[H] |
26,196,033 | Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)Nc4ccc(S(=O)(=O)N(C)C)cc4)cc3C2=O)c1 |
160,030,558 | CC(C)(C)c1cc(O)cc(C(C)(C)C)c1.CCCc1nc2cc(C(C)(C)C)cc(C(C)(C)C)c2oc1=O.O=C=O |
144,775,915 | Cc1ccc(/C=C/c2cccc(C3=C(C#N)NC4CC4=C3)c2)s1 |
156,326,342 | O=C1c2ccc3c4c(ccc(c24)C(=O)N1c1ccccc1)C(=O)N(c1cccc2ccccc12)C3=O |
95,722,387 | CCCc1cnc(C)nc1N1CCC[C@@H](Nc2ccc3c(c2)OCCO3)C1 |
169,907,403 | COCC(c1cc(Cl)nnc1OC)n1cc(NC(=O)[C@H]2NC(OC(C)(C)C)=C3CC3C2C2CC2)cn1 |
11,601,933 | COc1ccc(-c2noc(CCC#Cc3ccccn3)n2)cc1 |
5,017,600 | Cc1cc(Cl)ccc1B(O)O |
16,036,081 | COCCSc1ccc(-c2nc(COC3CCN(C(=O)OC(C)(C)C)CC3)no2)cc1 |
45,218,820 | CN(C(=O)CN1CCCC1=O)C1CCCN(C2Cc3ccccc3C2)C1 |
94,074,056 | Cn1cc(CNC2CCCCCC2)c2ccccc21 |
9,572,274 | Cc1ccc(-c2cc(-c3ccc(Cl)cc3)nc(/N=C3\C(=O)N(CN(C)C)c4ccccc43)n2)cc1 |
90,326,001 | O=C(O)c1cc(Cc2cccc(OC(F)(F)F)c2)on1 |
142,200,043 | C=c1cccc/c1=C/c1ccccc1C.CC |
134,544,220 | CCOC1CC(n2cc(NC(=O)c3ccc(-c4cnn(COP(=O)(O)O)c4)o3)c(-c3ccc(C(C)OCCn4cc(NC(=O)c5ccc(-c6cn[nH]c6)o5)c(-c5ccccn5)n4)cn3)n2)C1 |
163,209,778 | CC(C)n1cc(-c2ccnc(Nc3ccc(N4CCN(CCCCCCC(=O)NO)CC4)cc3)n2)nn1 |
122,638,218 | CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@H]1OC2(CCCC2)Oc2c(Cl)cccc21 |
155,544,496 | O=c1cc(OCCCN2CCN(c3ccccc3F)CC2)c2ccccc2o1 |
125,681,835 | COc1ccc(OC)c(NC(=O)c2ccccc2N2C(=O)[C@@H]3C[C@H](Br)[C@@H](Br)C[C@H]3C2=O)c1 |
156,834,501 | N#C[C@@H]1CC[C@@H](NCC(=O)NO)CN1 |
153,786,227 | O=C(NN1CCCCC1)Oc1c(-c2ccccc2)sc(-c2ccccc2)c1O |
170,316,696 | COc1ccccc1C(=O)NCC1(c2cccs2)CCC(OC(=O)NCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)CC1 |
68,917,263 | COc1ccc(-c2ccc3nc(N)nc(NCCN)c3n2)cc1OC |
70,438,764 | COc1cc(/C(C)=C/C2NNC(=O)CC2C)cc(OC)c1S(C)(=O)=O |
92,230,311 | COc1ccc(N2C(=O)CC[C@H](C(=O)N3CCN(c4ccc(F)cc4)CC3)[C@H]2c2ccc(OC)c(OC)c2)cc1 |
158,509,468 | Cn1ccc(-c2ccc3sc(-c4ccc(N5CCCC5)nc4F)nc3n2)c1.Cn1ccc(-c2ccc3sc(-c4ccc(N5CCC[C@H](F)C5)nc4)nc3n2)c1.Cn1cccc1-c1ccc2sc(-c3ccc(N4CCCC4)nc3F)nc2n1.F[C@@H]1CCN(c2ccc(-c3nc4nc(-c5cccnc5)ccc4s3)cn2)C1.F[C@H]1CCN(c2ccc(-c3nc4nc(-c5cccnc5)ccc4s3)cn2)C1.Fc1nc(N2CCCC2)ccc1-c1nc2nc(-c3ccccc3)ccc2s1.Fc1nc(N2CCCC2)ccc1-c1nc2nc(-c3cc... |
70,270,102 | CCCCCNc1nc(N)nc(F)n1 |
144,669,189 | CN/C(NC1CC1)=C(\N)C(N)=O.Nc1ccc(C2CCN(C3CCCC3)CC2)cc1 |
42,889,919 | CC(Sc1nc(N)cc(N)n1)c1nc(C(C)(C)C)no1 |
59,572,494 | Cc1cc(C(C)(C)C)cc(C)c1N1c2ccnc(C)c2Oc2cccnc21 |
146,428,199 | CNc1ccc(CN(C)CCOC2CC(C)(C/N=C(C)/C(=C\N)c3ccc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C=O)CC2C)cc1 |
132,065,801 | [H]/N=C(/c1ccc(C(=O)Nc2ccc(OCNCCCCN)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C |
137,051,550 | COc1cc(/C=N\NC(=O)Cn2c([N+](=O)[O-])cnc2C)cc(Br)c1O |
68,538,868 | C/C1=C/CC(/C(C)=C/c2csc(CNC(=O)OC(C)(C)C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC1 |
87,517,809 | CCN(CC)P(N)(N)=NP(N)(N)=S |
121,251,646 | COc1c(F)cccc1-c1ccc(C(=O)NS(=O)(=O)c2cccc(N)n2)c(Oc2c(C)cc(C)cc2C)n1 |
1,968,439 | Cc1ccc(N/C=C/C(=O)c2ccco2)c(O)c1 |
26,944,476 | C[C@H](NS(=O)(=O)c1ccc(F)c(F)c1F)c1ccc2ccccc2c1 |
130,450,036 | C1=CC(c2ccc3c(c2)c2cccnc2n3-c2ccccc2)=C(c2ccccc2-c2ccc3c(-c4ccccc4)c4ccccc4c(-c4ccccc4)c3c2)CC1 |
66,738,822 | CCCC(OC(c1ccc(F)cc1)c1ccc(F)cc1)N1CCN(C(=O)c2ccccc2)CC1 |
96,996,426 | CC1(C)CCC[C@@H]1Br |
95,352,369 | CC(C)(C)C[C@@H](O)CNC(=O)Cc1csc(-c2cccs2)n1 |
145,365,181 | Nc1ncnc2c1ccn2C1CCC(CN2CCCC23CCN(C2CC2)CC3)O1 |
170,134,845 | N#Cc1ccccc1-c1ccc(-c2nc(-c3cc(-c4ccccc4C#N)ccc3-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)nc(-c3cc(-c4ccccc4C#N)ccc3-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)n2)cc1 |
16,468,315 | COc1ccc(CNc2nc(NCc3ccc(OC)c(OC)c3)n(C(=O)C(C)C)n2)cc1OC |
167,102,009 | CC(C)Oc1c(F)cc(F)cc1C(C)C |
45,806,188 | CCCCCNC(=O)c1cccnc1-n1cncn1 |
154,286,749 | CC(C)CC(C)(C)CNCc1cccc(CNCC(C)(C)CC(C)C)n1 |
140,505,927 | COc1ccc(CN2CCCC2)cc1-c1ccc(O)c2c1C[C@@]1(C)C[C@@]3(C)[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O |
53,516,556 | CC(C)OCCN1CCC(N2CCCC2)CC1 |
57,682,748 | O=C(Nc1ccc2c(c1)NCCC2)c1ccc(-c2ccccc2)nc1 |
143,042,934 | CCCN(C)O/C(=C\Nc1cccc(C(=O)NCCCN2CCCCCC2)c1)S/C=C(\C)C#N.COCCC(C)NC=O |
25,987,296 | COc1ccc(OC)c(S(=O)(=O)N(C)[C@H](C)c2ccc(-n3cncn3)cc2)c1 |
157,420,376 | CCCCCCCC/C=C\CCCCCCCCN(CCO)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC.CCCCCCCCCOC(=O)CCCCCCCN(CCO)CCCCCCCC(=O)OC(CCC)CCCCCCCC.CCCCCCCCCOC(=O)CCCCCCCN(CCO)CCCCCCCC(=O)OC(CCCCC)CCCCCCCC.CCCCCCCCCOC(=O)CCCCCCCN(CCO)CCCCCCCC(=O)OC(CCCCCC)CCCCCCCC.CCCCCCCCCOC(=O)CCCCCCCN(CCO)CCCCCCCOC(=O)C(CCCCCCCC)CCCCCCCC |
46,074,448 | CC(C)CCc1nc(N2CCN(C(=O)C3CC3)CC2)c2cnn(-c3cccc(Cl)c3)c2n1 |
143,632,113 | COc1cc(C)c([S+]([O-])N(C)CCC(=O)NC2CCC(N3CCC(CCN(C)C)CC3)CC2)c(C)c1 |
159,573,827 | CC(C)(O)c1cc(Nc2[nH]nc3ncc(F)cc23)nc(C2CCCCC2)n1.Cc1cc(Nc2[nH]nc3ncc(F)cc23)nc(-c2ccccc2Cl)c1C.Cc1cc(Nc2[nH]nc3ncc(F)cc23)nc(C2CC2)n1.Fc1cnc2n[nH]c(Nc3cc(C(F)(F)F)cc(-c4ccccc4Cl)n3)c2c1 |
140,239,548 | CCCCCCCCCCC1CN(C)C1=O |
141,312,787 | CNC(=O)C1(C(F)(F)F)CC1OC |
139,704,537 | COC(=O)CCC1=NC(c2ccc(S(C)(=O)=O)cc2)C(c2ccc(F)cc2)O1 |
137,087,759 | O=C(Nc1cncc(-c2cnc3n[nH]c(-c4cc5c(-c6cc(O)cc(F)c6)cccc5[nH]4)c3c2)c1)C1CCC1 |
11,633,715 | CC(C)N1CCN(c2cccc3[nH]c(CN(C(C)C)C4CCCc5cccnc54)nc23)CC1 |
155,230,664 | Cc1cccnc1Nc1nnc(-c2ccc(OC3CCN(C)CC3)cn2)s1 |
125,790,998 | Cc1cc(/C=N/c2cccc(Cl)c2Cl)c(C)n1-c1ccc(F)cc1 |
26,328,001 | CC(=O)N1CCCN(c2nc(CN(C)[C@H](C)c3cccs3)nc3c(C)cccc23)CC1 |
59,209,331 | O=C(c1ccccc1-c1ccc(C(F)(F)F)cc1)N1CCC(c2nc(C(=O)N(Cc3ccccc3)C(CO)c3ccccc3)cs2)CC1 |
68,207,544 | Cc1cccc(F)c1C(=O)N1CCCC(C(=O)Nc2cccc(C(C)(C)C)c2)C1c1ccc(NC2CCNC2)cc1 |
170,129,401 | CC(=O)c1sc(C(=O)OCc2ccccc2)cc1C |
100,117,526 | CCOc1ccccc1N(CCCC(=O)NCCCc1cccc(OC)c1)S(C)(=O)=O |
160,647,239 | c1ccc2c(c1)Nc1ccccc1-n1c(CCCN3CCCC3)nnc1-2 |
11,691,511 | COC(=O)c1cc(C)c2c(c1)S(=O)(=O)Cc1cc(N3CCN(CCO)CC3)cc(Cl)c1O2 |
71,054,776 | O=C(O)c1ccc2nc(C(F)(F)F)nc(N3CC(O)C(N4CCC5(CC4)Cc4cc(Cl)ccc4O5)C3)c2c1 |
168,920,017 | COC[C@@H](NC(=O)c1cnccn1)C(=O)N[C@@H](C[C@H]1C[C@@H]1c1ccccc1)B(O)O |
70,853,142 | O=C(Nc1ccnc(N2CCCC2)c1)c1ccc2cccc(-c3cccc(C(F)(F)F)c3)c2n1 |
128,983,791 | CCc1cccc2c(CC(=O)N3C[C@@H](OC)C[C@H]3C(N)=O)c[nH]c12 |
4,360,225 | CCCCCc1nnc(NC(=O)C2CCC(CCCC)CC2)s1 |
1,938,350 | [H]/N=C1C(=C\c2ccc(OCCOc3ccccc3)cc2)/C(=O)N=C2SC(C(F)(F)F)=NN2/1 |
124,381,481 | CC(=O)Oc1ccc(/C=N\NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccccc3)cc2)cc1 |
161,133,632 | C.COCCNCCON(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C |
126,604,571 | O=C(Cl)C1=C/C=C\[C@H](CCl)C/C=C\1 |
57,496,118 | Cc1csc([C@H]2CCCN2C(=O)c2cc(C(=O)N[C@@H](Cc3ccccc3)[C@@H](O)[C@H]3CCCN3)cc(C(F)(F)F)c2)n1 |
102,020,727 | CCCCCC12[Si](C)(C)[Si](C)(C)C(c3ccc(-c4ccc(OC(F)(F)F)cc4)cc3)([Si](C)(C)[Si]1(C)C)[Si](C)(C)[Si]2(C)C |
90,210,213 | CC(C)(C)N[C@H](CO)c1ccc(C(C)(C)C)cc1 |
59,883,954 | C[C@H]1COC2(CCCC2)N1 |
117,673,165 | Cc1ccccc1-c1cccc2c1oc1c(N(c3ccccc3)c3cc(C4CCCCC4)c4ccc5c(N(c6ccccc6)c6cccc7c6oc6c(-c8ccccc8C)cccc67)cc(C6CCCCC6)c6ccc3c4c65)cccc12 |
69,698,317 | CC(=O)NC[C@H]1CN(c2ccc([N+]3(CCc4ccccc4)CCC(C#N)CC3)c(F)c2)C(=O)O1 |
776,334 | COc1cc(/C=C(/C#N)C(N)=O)ccc1OCc1cccc(Cl)c1 |
158,927,181 | CS(=O)(=O)Oc1cccc(C2(C(=O)N[C@H](CN3CCCC3)c3ccccc3)CC2)c1.S |
57,479,743 | O=C(C1CCC(O)CC1)N1c2ccccc2CCC1CN1CCN(C2=COC(C3=CC=CCC3)=CO2)CC1 |
124,347,332 | COC(=O)c1cc(NC(=O)c2ccc(C)c(NS(=O)(=O)c3ccccc3)c2)cc(C(=O)OC)c1 |
89,448,767 | CC1(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1 |
163,563,826 | C1=CC2C(c3ccccc3N2c2cccc(-c3ccccc3)c2)c2c1oc1cccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4cccc(-c5ccccc5)c4)n3)c21 |
389,238 | COc1ccc2oc(=O)c(-c3csc(-c4ccccc4)n3)cc2c1 |
136,434,594 | COCCCCCN(C(=S)c1c(O)c2cc(Cl)ccc2n(C)c1=O)c1ccccc1 |
164,838,987 | CCOC(=O)C1=C(CN2CC(O)CC(F)(F)C2)NC(c2nccs2)=NC1c1ccc(F)cc1Cl |
126,165,635 | COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)ccc1OCC(=O)Nc1ccccc1 |
171,098,677 | Nc1ccc(CCN2CCN(c3ccc(C4CCC(=O)NC4=O)cc3)CC2)cc1 |
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