smiles stringlengths 13 37 | canonsmiles stringlengths 12 39 | isSmilesEqual bool 2
classes | generic_scaffold stringlengths 12 31 | scaffold stringlengths 0 37 | rdkit_WT float64 146 259 | rdkit_MR float64 29.7 65.2 | rdkit_LogP float64 -3.99 5.42 | rdkit_HA float64 0 7 | rdkit_HD float64 0 5 | rdkit_NumAtoms float64 10 35 | rdkit_TPSA float64 0 158 |
|---|---|---|---|---|---|---|---|---|---|---|---|
COC(C=C)=CC1=C(Cl)C=C(C)S1 | C=CC(=Cc1sc(C)cc1Cl)OC | false | CCC(CC)CC1CC(C)CC1C | c1ccsc1 | 214.717 | 59.249 | 3.88322 | 2 | 0 | 24 | 9.23 |
N=C1N=CC=C1C1CONS1(=O)=O | N=C1N=CC=C1C1CONS1(=O)=O | true | CC1CCCC1C1CCCC1(C)C | N=C1N=CC=C1C1CONS1(=O)=O | 201.207 | 46.0972 | -0.79233 | 4 | 2 | 20 | 91.61 |
C=C1C(=O)NC2=C1C1=C(S2)C=NS1 | C=C1C(=O)Nc2sc3cnsc3c21 | false | CC1CC2CC3CCCC3C2C1C | C=C1C(=O)Nc2sc3cnsc3c21 | 208.267 | 55.1607 | 2.3231 | 4 | 1 | 17 | 41.99 |
CON=CS(=O)(=O)OCC(C)=NN | CON=CS(=O)(=O)OCC(C)=NN | true | CCCCC(C)(C)CCC(C)CC | 209.227 | 47.6692 | -0.7429 | 7 | 1 | 24 | 103.34 | |
NCS(=O)(=O)NC1CC1(N)CC=C | C=CCC1(N)CC1NS(=O)(=O)CN | false | CCCC1(C)CC1CC(C)(C)CC | C1CC1 | 205.283 | 51.2473 | -1.1321 | 4 | 3 | 28 | 98.21 |
CCOCC(O)C#CCS(N)(=O)=O | CCOCC(O)C#CCS(N)(=O)=O | true | CCCCC(C)CCCC(C)(C)C | 207.251 | 48.25 | -1.3243 | 4 | 2 | 26 | 89.62 | |
ON=CS(=O)(=O)CC1OC1C1CN1 | O=S(=O)(C=NO)CC1OC1C1CN1 | false | CCCC(C)(C)CC1CC1C1CC1 | C1NC1C1CO1 | 206.223 | 44.517 | -1.4421 | 6 | 2 | 23 | 101.2 |
NN=C1CC(CC1NC(N)=S)C=C | C=CC1CC(=NN)C(NC(N)=S)C1 | false | CCC1CC(CC)C(CC(C)C)C1 | N=C1CCCC1 | 198.295 | 58.2525 | 0.0989 | 3 | 3 | 27 | 76.43 |
COCOC(=CC=O)C1=NC=NS1 | COCOC(=CC=O)c1ncns1 | false | CCCCC(CCC)C1CCCC1 | c1ncsn1 | 200.219 | 46.911 | 0.6984 | 6 | 0 | 21 | 61.31 |
CC1=C(CO)N(N=N1)C(=S)NC=C | C=CNC(=S)n1nnc(C)c1CO | false | CCCC(C)C1CCC(C)C1CC | c1c[nH]nn1 | 198.251 | 52.0105 | -0.05508 | 5 | 2 | 23 | 62.97 |
CC12CC1N(CC=C2)C(=S)NN=C | C=NNC(=S)N1CC=CC2(C)CC12 | false | CCCC(C)C1CCCC2(C)CC12 | C1=CC2CC2NC1 | 195.291 | 57.6407 | 1.1269 | 2 | 1 | 26 | 27.63 |
CC(=C)C(N)(CO)CC1=NSN=N1 | C=C(C)C(N)(CO)Cc1nnsn1 | false | CCC(C)(CC1CCCC1)C(C)C | c1nnsn1 | 200.267 | 50.2262 | -0.2585 | 6 | 2 | 25 | 84.92 |
CCC#CC1CNC(=S)NC1CC | CCC#CC1CNC(=S)NC1CC | true | CCCCC1CCC(C)CC1CC | S=C1NCCCN1 | 196.319 | 59.3724 | 1.2723 | 1 | 2 | 29 | 24.06 |
OC1(CC1NN1N=CSC1=O)C#C | C#CC1(O)CC1Nn1ncsc1=O | false | CCC1(C)CC1CC1CCCC1C | O=c1scnn1NC1CC1 | 197.219 | 47.9225 | -1.0151 | 6 | 2 | 20 | 67.15 |
CC1C2=CC(O)=CN2C2=C1N=NS2 | CC1c2nnsc2-n2cc(O)cc21 | false | CC1CC2C(C)C3CCCC3C2C1 | c1cc2n(c1)-c1snnc1C2 | 193.231 | 48.4178 | 1.4996 | 5 | 1 | 20 | 50.94 |
CC1OCC(=C)C(NC(N)=S)C1C | C=C1COC(C)C(C)C1NC(N)=S | false | CC(C)CC1C(C)CCC(C)C1C | C=C1CCCOC1 | 200.307 | 57.4271 | 0.7992 | 2 | 2 | 29 | 47.28 |
C#CC1=CC=CC=C1C1=CSN=N1 | C#Cc1ccccc1-c1csnn1 | false | CCC1CCCCC1C1CCCC1 | c1ccc(-c2csnn2)cc1 | 186.239 | 53.28 | 2.1864 | 3 | 0 | 19 | 25.78 |
CC=NNC1CN(C1)S(=O)(=O)C=O | CC=NNC1CN(S(=O)(=O)C=O)C1 | false | CCCCC1CC(C(C)(C)CC)C1 | C1CNC1 | 205.239 | 48.333 | -1.2141 | 5 | 1 | 24 | 78.84 |
CC12CS(=O)(=O)C1C1OCC1OC2 | CC12COC3COC3C1S(=O)(=O)C2 | false | CC1(C)CC2(C)CCC3CCC3C12 | O=S1(=O)CC2COC3COC3C21 | 204.247 | 45.1618 | -0.4127 | 4 | 0 | 25 | 52.6 |
C=COC(=C)C(=O)C1=CNC(=N)S1 | C=COC(=C)C(=O)c1c[nH]c(=N)s1 | false | CCCC(C)C(C)C1CCC(C)C1 | N=c1[nH]ccs1 | 196.231 | 49.2769 | 1.41217 | 4 | 2 | 21 | 65.94 |
CC(C)(C1CC1O)C1=CC(Cl)=CN1 | CC(C)(c1cc(Cl)c[nH]1)C1CC1O | false | CC1CCC(C(C)(C)C2CC2C)C1 | c1c[nH]c(CC2CC2)c1 | 199.681 | 52.9425 | 2.3265 | 1 | 2 | 27 | 36.02 |
CC1NC(C)(C#C)C2OC2S1(=O)=O | C#CC1(C)NC(C)S(=O)(=O)C2OC21 | false | CCC1(C)CC(C)C(C)(C)C2CC21 | O=S1(=O)CNCC2OC21 | 201.247 | 47.4165 | -0.5328 | 4 | 1 | 24 | 58.7 |
CC1=C(SNC1=O)C(N)=CC(N)=N | Cc1c(C(N)=CC(=N)N)s[nH]c1=O | false | CC(C)CC(C)C1CCC(C)C1C | O=c1ccs[nH]1 | 198.251 | 53.7552 | -0.01961 | 4 | 4 | 23 | 108.75 |
CN1C=NC2=C3C1CCOC3=NS2 | CN1C=Nc2snc3c2C1CCO3 | false | CC1CCC2CCC3CCCC1C32 | C1=Nc2snc3c2C(CCO3)N1 | 195.247 | 50.882 | 1.5719 | 5 | 0 | 22 | 37.72 |
CC=CCC1N2C=NN=C2S1(=O)=O | CC=CCC1n2cnnc2S1(=O)=O | false | CCCCC1C2CCCC2C1(C)C | O=S1(=O)Cn2cnnc21 | 199.235 | 45.6758 | 0.5302 | 5 | 0 | 22 | 64.85 |
CC1C2OC2C(CS1(=O)=O)C1CC1 | CC1C2OC2C(C2CC2)CS1(=O)=O | false | CC1C2CC2C(C2CC2)CC1(C)C | O=S1(=O)CC2OC2C(C2CC2)C1 | 202.275 | 48.1238 | 0.5969 | 3 | 0 | 27 | 46.67 |
O=COC1=C(SN=C1C#N)C1CC1 | N#Cc1nsc(C2CC2)c1OC=O | false | CCCC1C(CC)CCC1C1CC1 | c1cc(C2CC2)sn1 | 194.215 | 45.496 | 1.42738 | 5 | 0 | 19 | 62.98 |
OCC1OC11CNNC(=S)NC=C1 | OCC1OC12C=CNC(=S)NNC2 | false | CCC1CC12CCCC(C)CCC2 | S=C1NC=CC2(CNN1)CO2 | 201.251 | 50.7019 | -1.3877 | 4 | 4 | 24 | 68.85 |
CCN1C(=S)NC2(CC2(C)N)C1=C | C=C1N(CC)C(=S)NC12CC2(C)N | false | CCC1C(C)CC2(CC2(C)C)C1C | C=C1NC(=S)NC12CC2 | 197.307 | 57.1941 | 0.57 | 2 | 2 | 28 | 41.29 |
O=CC1=C2CC(C(=O)C#N)C2=CS1 | N#CC(=O)C1Cc2c1csc2C=O | false | CCC(C)C1CC2C(CC)CCC12 | c1scc2c1CC2 | 191.211 | 46.7715 | 1.29298 | 4 | 0 | 18 | 57.93 |
CCC12CC3OC3C1(O)CS2(=O)=O | CCC12CC3OC3C1(O)CS2(=O)=O | true | CCC12CC3CC3C1(C)CC2(C)C | O=S1(=O)CC2C3OC3CC21 | 204.247 | 45.0366 | -0.5342 | 4 | 1 | 25 | 66.9 |
CC1=NN2C(CC3=C2SC=N3)=C1O | Cc1nn2c(c1O)Cc1ncsc1-2 | false | CC1CC2C3CCCC3CC2C1C | c1cc2n(n1)-c1scnc1C2 | 193.231 | 48.4438 | 1.24702 | 5 | 1 | 20 | 50.94 |
C=CCC1C=CS(=O)(=O)ONC=N1 | C=CCC1C=CS(=O)(=O)ONC=N1 | true | CCCC1CCCCC(C)(C)CC1 | O=S1(=O)C=CCN=CNO1 | 202.235 | 49.3745 | 0.3377 | 5 | 1 | 23 | 67.76 |
ON1CC(OC=CNC1=S)C1CO1 | ON1CC(C2CO2)OC=CNC1=S | false | CC1CCCCC(C2CC2)CC1C | S=C1NC=COC(C2CO2)CN1 | 202.235 | 47.9792 | -0.1791 | 4 | 2 | 23 | 57.26 |
CC1=C(NCC=O)C2=CSC=C2N1 | Cc1[nH]c2cscc2c1NCC=O | false | CCCCC1C(C)CC2CCCC21 | c1cc2cscc2[nH]1 | 194.259 | 55.4664 | 2.14862 | 3 | 2 | 23 | 44.89 |
NC1=C2OCOCCOC(N1)=C2Cl | Nc1[nH]c2c(Cl)c1OCOCCO2 | false | CC1CC2CCCCCCC1C2C | c1[nH]c2cc1OCOCCO2 | 204.613 | 47.1571 | 0.9956 | 4 | 2 | 22 | 69.5 |
O=S1(=O)NCC1CC#CC#CC#N | N#CC#CC#CCC1CNS1(=O)=O | false | CCCCCCCC1CCC1(C)C | O=S1(=O)CCN1 | 194.215 | 46.4925 | -0.79152 | 3 | 1 | 19 | 69.96 |
CC1=CC(CO)C2=C1SN=C2C=C | C=Cc1nsc2c1C(CO)C=C2C | false | CCC1CCC2C(C)CC(CC)C12 | C1=Cc2sncc2C1 | 193.271 | 55.6828 | 2.2789 | 3 | 1 | 24 | 33.12 |
CC1(C=CS(=O)(=O)C1C=O)C1CO1 | CC1(C2CO2)C=CS(=O)(=O)C1C=O | false | CCC1C(C)(C)CCC1(C)C1CC1 | O=S1(=O)C=CC(C2CO2)C1 | 202.231 | 45.7588 | -0.0989 | 4 | 0 | 23 | 63.74 |
CNN1CC2=C(NC(=O)C2)S1(=O)=O | CNN1CC2=C(NC(=O)C2)S1(=O)=O | true | CCC1CC2CC(C)CC2C1(C)C | O=C1CC2=C(N1)S(=O)(=O)NC2 | 203.223 | 44.4712 | -1.5023 | 4 | 2 | 22 | 78.51 |
OCC(ON1C=C(O)C(Cl)=C1)C#C | C#CC(CO)On1cc(O)c(Cl)c1 | false | CCC(CC)CC1CC(C)C(C)C1 | c1cc[nH]c1 | 201.609 | 47.3936 | 0.2698 | 4 | 2 | 21 | 54.62 |
OCC1=CN(CCNC=O)C(=N)S1 | N=c1sc(CO)cn1CCNC=O | false | CCCCCC1CC(CC)CC1C | N=c1[nH]ccs1 | 201.251 | 48.1532 | -0.73263 | 5 | 3 | 24 | 78.11 |
CC1=C2SNC(=O)N2C(C=C)=C1N | C=Cc1c(N)c(C)c2s[nH]c(=O)n12 | false | CCC1C(C)C(C)C2CCC(C)C12 | O=c1[nH]sc2cccn12 | 195.247 | 55.1351 | 1.22272 | 4 | 2 | 22 | 63.29 |
NC1=CS(=O)(=O)OC2=CCOC=C12 | NC1=CS(=O)(=O)OC2=CCOC=C12 | true | CC1CC(C)(C)CC2CCCCC12 | O=S1(=O)C=CC2=COCC=C2O1 | 201.203 | 44.3932 | -0.0555 | 5 | 1 | 20 | 78.62 |
CN=CN1CS(=O)(=O)C(C)C(C)N1 | CN=CN1CS(=O)(=O)C(C)C(C)N1 | true | CCCC1CC(C)C(C)C(C)(C)C1 | O=S1(=O)CCNNC1 | 205.283 | 52.1015 | -0.386 | 4 | 1 | 28 | 61.77 |
OC1C2CN(C=N)C1C1=C2N=CS1 | N=CN1CC2c3ncsc3C1C2O | false | CCC1CC2C(C)C1C1CCCC21 | c1nc2c(s1)C1CC2CN1 | 195.247 | 49.0925 | 0.56497 | 4 | 2 | 22 | 60.21 |
CON=C1C=CN2C(C)C2S1(=O)=O | CON=C1C=CN2C(C)C2S1(=O)=O | true | CCCC1CCC2C(C)C2C1(C)C | N=C1C=CN2CC2S1(=O)=O | 202.235 | 47.5928 | -0.0814 | 5 | 0 | 23 | 58.74 |
CCC(O)(C(CO)C=O)S(C)(=O)=O | CCC(O)(C(C=O)CO)S(C)(=O)=O | false | CCC(CC)C(C)(CC)C(C)(C)C | 210.251 | 46.7244 | -1.063 | 5 | 2 | 27 | 91.67 | |
CCC(=COC)C1=C(O)OC=C1Cl | CCC(=COC)c1c(Cl)coc1O | false | CCCC(CC)C1C(C)CCC1C | c1ccoc1 | 202.637 | 50.6598 | 3.0359 | 3 | 1 | 24 | 42.6 |
NNC(=S)N1CC(CC=C)CC=N1 | C=CCC1CC=NN(C(=S)NN)C1 | false | CCCC1CCCC(C(C)CC)C1 | C1=NNCCC1 | 198.295 | 58.0401 | 0.6184 | 3 | 2 | 27 | 53.65 |
CC(O)CCC(CC#N)S(C)(=O)=O | CC(O)CCC(CC#N)S(C)(=O)=O | true | CCCC(CCC(C)C)C(C)(C)C | 205.279 | 49.7766 | 0.47428 | 4 | 1 | 28 | 78.16 | |
CC(O)C1=C(Cl)C=C(Cl)C(=O)C=N1 | CC(O)c1ncc(=O)c(Cl)cc1Cl | false | CC(C)C1CCC(C)C(C)CC1C | O=c1ccccnc1 | 220.055 | 51.1608 | 1.8019 | 3 | 1 | 20 | 50.19 |
CC(C)N=C(N)C=NNS(C)(=O)=O | CC(C)N=C(N)C=NNS(C)(=O)=O | true | CC(C)CC(C)CCCC(C)(C)C | 206.271 | 53.2299 | -0.713 | 4 | 2 | 27 | 96.91 | |
C=CC1=CSN=C1NN(C=N)C=O | C=Cc1csnc1NN(C=N)C=O | false | CCC(CC)CC1CCCC1CC | c1cnsc1 | 196.235 | 52.5144 | 1.17847 | 5 | 2 | 21 | 69.08 |
CCC1C=CC=CCNC(=S)N1C | CCC1C=CC=CCNC(=S)N1C | true | CCC1CCCCCCC(C)C1C | S=C1NCC=CC=CCN1 | 196.319 | 60.7227 | 1.6973 | 1 | 1 | 29 | 15.27 |
CS(=O)(=O)NC(=C)OCC#CC=O | C=C(NS(C)(=O)=O)OCC#CC=O | false | CCCCCCC(C)CC(C)(C)C | 203.219 | 46.9115 | -0.7743 | 4 | 1 | 22 | 72.47 | |
ClC1=COC=C1N(OCC=C)C=N | C=CCON(C=N)c1cocc1Cl | false | CCCCC(CC)C1CCCC1C | c1ccoc1 | 200.625 | 51.1297 | 2.46407 | 3 | 1 | 22 | 49.46 |
CC12CNC(=S)N1N=CCC1NC21 | CC12CNC(=S)N1N=CCC1NC12 | false | CC1CCC2(C)C1CCCC1CC12 | S=C1NCC2C3NC3CC=NN12 | 196.279 | 54.6654 | -0.3349 | 3 | 2 | 25 | 49.57 |
OCS(=O)(=O)OC1CC2CC2C1O | O=S(=O)(CO)OC1CC2CC2C1O | false | CCC(C)(C)CC1CC2CC2C1C | C1CC2CC2C1 | 208.235 | 43.0994 | -0.9481 | 5 | 2 | 25 | 83.83 |
CCC1(OC)C=CCN(O)S1(=O)=O | CCC1(OC)C=CCN(O)S1(=O)=O | true | CCC1(CC)CCCC(C)C1(C)C | O=S1(=O)CC=CCN1 | 207.251 | 46.5833 | 0.3299 | 4 | 1 | 26 | 66.84 |
C=CC(=O)CC1NCC2=NSC=C12 | C=CC(=O)CC1NCc2nscc21 | false | CCC(C)CC1CCC2CCCC21 | c1snc2c1CNC2 | 194.259 | 51.5157 | 1.4326 | 4 | 1 | 23 | 41.99 |
OCC1C2OC2C=CC2=C1SN=N2 | OCC1c2snnc2C=CC2OC21 | false | CCC1C2CCCC2CCC2CC21 | C1=CC2OC2Cc2snnc21 | 196.231 | 47.4308 | 0.4082 | 5 | 1 | 21 | 58.54 |
CC(CN)C1C2NC(=S)N(C=O)C12 | CC(CN)C1C2NC(=S)N(C=O)C21 | false | CCC(C)C1C2CC(C)C(CC)C21 | S=C1NC2CC2N1 | 199.279 | 52.9211 | -0.7053 | 3 | 2 | 26 | 58.36 |
CC1C2(OS1(=O)=O)C=CC(O)C2=O | CC1C2(C=CC(O)C2=O)OS1(=O)=O | false | CC1CCC2(CC(C)(C)C2C)C1C | O=C1CC=CC12CS(=O)(=O)O2 | 204.203 | 42.3516 | -1.0265 | 5 | 1 | 21 | 80.67 |
CC1C2C(N)S(=O)(=O)NC=CC12N | CC1C2C(N)S(=O)(=O)NC=CC12N | true | CC1C2C(C)C2(C)CCCC1(C)C | O=S1(=O)CC2CC2C=CN1 | 203.267 | 48.7433 | -1.3187 | 4 | 3 | 26 | 98.21 |
NS(=O)(=O)C=C1COCC(=O)NN1 | NS(=O)(=O)C=C1COCC(=O)NN1 | true | CC1CCCC(CC(C)(C)C)CC1 | C=C1COCC(=O)NN1 | 207.211 | 43.2876 | -2.2327 | 5 | 3 | 22 | 110.52 |
CNCC1(NC(C)C=C1)S(N)(=O)=O | CNCC1(S(N)(=O)=O)C=CC(C)N1 | false | CCCC1(C(C)(C)C)CCC(C)C1 | C1=CCNC1 | 205.283 | 51.5026 | -1.2615 | 4 | 3 | 28 | 84.22 |
NN1CC(NC1=S)C1=CC(O)=CN1 | NN1CC(c2cc(O)c[nH]2)NC1=S | false | CC1CCC(C2CC(C)C(C)C2)C1 | S=C1NCC(c2ccc[nH]2)N1 | 198.251 | 51.8256 | -0.1748 | 3 | 4 | 23 | 77.31 |
CC1CNC(=S)N2CC2C(C1)C#N | CC1CNC(=S)N2CC2C(C#N)C1 | false | CCC1CC(C)CCC(C)C2CC12 | S=C1NCCCCC2CN12 | 195.291 | 53.9787 | 0.72468 | 2 | 1 | 26 | 38.83 |
NC(CCCC1=NSC=C1)C1CC1 | NC(CCCc1ccsn1)C1CC1 | false | CC(CCCC1CCCC1)C1CC1 | c1cc(CCCCC2CC2)ns1 | 196.319 | 55.7514 | 2.2031 | 3 | 1 | 29 | 38.91 |
CC12CCC1CS(=O)(=O)CC21CN1 | CC12CCC1CS(=O)(=O)CC21CN1 | true | CC1(C)CC2CCC2(C)C2(CC2)C1 | O=S1(=O)CC2CCC2C2(CN2)C1 | 201.291 | 50.2185 | 0.1731 | 3 | 1 | 28 | 56.08 |
ClC1=C2N(NCC=C2CC=O)N=C1 | O=CCC1=CCNn2ncc(Cl)c21 | false | CCCC1CCCC2CCC(C)C12 | C1=Cc2ccnn2NC1 | 197.625 | 50.1227 | 1.066 | 4 | 1 | 21 | 46.92 |
OC1=CSC=C1C(OC=C)=NN=C | C=COC(=NN=C)c1cscc1O | false | CCCC(CCC)C1CCCC1C | c1ccsc1 | 196.231 | 53.3518 | 1.976 | 5 | 1 | 21 | 54.18 |
O=S1(=O)CCOCC2=CCCNN12 | O=S1(=O)CCOCC2=CCCNN21 | false | CC1(C)CCCCC2CCCCC21 | O=S1(=O)CCOCC2=CCCNN21 | 204.251 | 47.1475 | -0.5594 | 4 | 1 | 25 | 58.64 |
CC1NCC=C1NS(=O)(=O)N(C)C | CC1NCC=C1NS(=O)(=O)N(C)C | true | CC1CCCC1CC(C)(C)C(C)C | C1=CCNC1 | 205.283 | 51.2902 | -0.742 | 3 | 2 | 28 | 61.44 |
CC(=C)C1CC2=C(N=NS2)C(C)=C1 | C=C(C)C1C=C(C)c2nnsc2C1 | false | CC(C)C1CC(C)C2CCCC2C1 | C1=Cc2nnsc2CC1 | 192.287 | 55.568 | 2.6898 | 3 | 0 | 25 | 25.78 |
CCOC1=C(SN=N1)N1CC1C#C | C#CC1CN1c1snnc1OCC | false | CCCC1CCCC1C1CC1CC | c1nnsc1N1CC1 | 195.247 | 51.045 | 0.7586 | 5 | 0 | 22 | 38.02 |
CN1C(N)=NC2=C(C=CS2)C1=NO | Cn1c(N)nc2sccc2c1=NO | false | CCC1C(C)C(C)CC2CCCC21 | N=c1[nH]cnc2sccc12 | 196.235 | 50.3529 | 0.5069 | 6 | 2 | 21 | 76.43 |
CCC=NN=C(OC)C1=CC=CS1 | CCC=NN=C(OC)c1cccs1 | false | CCCCCC(CC)C1CCCC1 | c1ccsc1 | 196.275 | 56.648 | 2.5369 | 4 | 0 | 25 | 33.95 |
N=C1C(CC#C)=C(NS1(=O)=O)C=O | C#CCC1=C(C=O)NS(=O)(=O)C1=N | false | CCCC1C(CC)CC(C)(C)C1C | N=C1C=CNS1(=O)=O | 198.203 | 46.3222 | -0.62703 | 4 | 2 | 19 | 87.09 |
NCC1(N)C=CC(=C1)N(O)C(N)=S | NCC1(N)C=CC(N(O)C(N)=S)=C1 | false | CCC1(C)CCC(C(C)C(C)C)C1 | C1=CCC=C1 | 200.267 | 53.6067 | -0.9689 | 4 | 4 | 25 | 101.53 |
C=C(OC1=NSC=N1)C1=CCNC1 | C=C(Oc1ncsn1)C1=CCNC1 | false | CC(CC1CCCC1)C1CCCC1 | C=C(Oc1ncsn1)C1=CCNC1 | 195.247 | 50.6297 | 0.9602 | 5 | 1 | 22 | 47.04 |
CC#CC1(CCOS1(=O)=O)C(C)C | CC#CC1(C(C)C)CCOS1(=O)=O | false | CCCC1(C(C)C)CCCC1(C)C | O=S1(=O)CCCO1 | 202.275 | 50.5078 | 1.1546 | 3 | 0 | 27 | 43.37 |
CC1=CC2(O)CC1(C)S(=O)(=O)NC2 | CC1=CC2(O)CNS(=O)(=O)C1(C)C2 | false | CC1CC2(C)CCC(C)(C)C1(C)C2 | O=S1(=O)NCC2C=CC1C2 | 203.263 | 48.6513 | -0.2408 | 3 | 2 | 26 | 66.4 |
CC(C1COCC1C=O)S(O)(=O)=O | CC(C1COCC1C=O)S(=O)(=O)O | false | CCC1CCCC1C(C)C(C)(C)C | C1CCOC1 | 208.235 | 44.8736 | -0.2758 | 4 | 1 | 25 | 80.67 |
CCC1(OC1S(=O)(=O)CC#C)C#N | C#CCS(=O)(=O)C1OC1(C#N)CC | false | CCCC(C)(C)C1CC1(CC)CC | C1CO1 | 199.231 | 46.1278 | 0.06308 | 4 | 0 | 22 | 70.46 |
CC1CCC2=C(SC=N2)C=C1C#C | C#CC1=Cc2scnc2CCC1C | false | CCC1CC2CCCC2CCC1C | C1=Cc2scnc2CCC1 | 189.283 | 56.409 | 2.742 | 2 | 0 | 24 | 12.89 |
NN1C2=C(SC(=O)S2)C=CCC1=O | NN1C(=O)CC=Cc2sc(=O)sc21 | false | CC1CC2CCCC(C)C(C)C2C1 | O=C1CC=Cc2sc(=O)sc2N1 | 214.271 | 53.7904 | 0.7934 | 5 | 1 | 19 | 63.4 |
CC(OC1=NC2=C(COC2)S1)=NO | CC(=NO)Oc1nc2c(s1)COC2 | false | CCC(C)CC1CC2CCCC2C1 | c1nc2c(s1)COC2 | 200.219 | 46.1305 | 1.3597 | 6 | 1 | 21 | 63.94 |
CN1OC2=C(NC(=O)N2C1=S)C#C | C#Cc1[nH]c(=O)n2c(=S)n(C)oc12 | false | CCC1CC(C)C2C(C)C(C)CC12 | O=c1[nH]cc2o[nH]c(=S)n12 | 195.203 | 48.0237 | 0.26989 | 5 | 1 | 18 | 55.34 |
CC1C2CN(C2)C1C1=NSN=C1C | Cc1nsnc1C1C(C)C2CN1C2 | false | CC1CCCC1C1C2CC(C2)C1C | c1nsnc1C1CC2CN1C2 | 195.291 | 51.614 | 1.46912 | 4 | 0 | 26 | 29.02 |
CC1(ON=C(C#C)C1=C)S(O)(=O)=O | C#CC1=NOC(C)(S(=O)(=O)O)C1=C | false | CCC1CCC(C)(C(C)(C)C)C1C | C=C1C=NOC1 | 201.203 | 46.4466 | 0.166 | 4 | 1 | 20 | 75.96 |
CC1(CO)C=CCC1(O)S(C)(=O)=O | CC1(CO)C=CCC1(O)S(C)(=O)=O | true | CCC1(C)CCCC1(C)C(C)(C)C | C1=CCCC1 | 206.263 | 48.7434 | -0.3219 | 4 | 2 | 27 | 74.6 |
OC(=O)C(=N)NC(=S)N1CCC=C1 | N=C(NC(=S)N1C=CCC1)C(=O)O | false | CC(C)C(C)CC(C)C1CCCC1 | C1=CNCC1 | 199.235 | 51.5592 | 0.14217 | 3 | 3 | 22 | 76.42 |
OCC1=CC(COCC1)S(O)(=O)=O | O=S(=O)(O)C1C=C(CO)CCOC1 | false | CCC1CCCCC(C(C)(C)C)C1 | C1=CCCOCC1 | 208.235 | 45.9414 | -0.4182 | 4 | 2 | 25 | 83.83 |
CCC(=O)C1CN2C(=N)SN=C2C1 | CCC(=O)C1Cc2nsc(=N)n2C1 | false | CCC(C)C1CC2CCC(C)C2C1 | N=c1snc2n1CCC2 | 197.263 | 48.4507 | 0.57547 | 5 | 1 | 24 | 58.74 |
CCC1=COC2CS(=O)(=O)N(O)C12 | CCC1=COC2CS(=O)(=O)N(O)C12 | true | CCC1CCC2CC(C)(C)C(C)C12 | O=S1(=O)CC2OC=CC2N1 | 205.235 | 44.4473 | 0.0823 | 4 | 1 | 24 | 66.84 |
CC1NCC2=CSC(CC=C1)=C2N | CC1C=CCc2scc(c2N)CN1 | false | CC1CCCC2CCC(CC1)C2C | C1=CCc2cc(cs2)CNC1 | 194.303 | 57.8771 | 1.9207 | 3 | 2 | 27 | 38.05 |
CC1=NC(CO)=CC2=C1C(=O)SN2 | Cc1nc(CO)cc2[nH]sc(=O)c12 | false | CCC1CC(C)C2C(C)CCC2C1 | O=c1s[nH]c2ccncc12 | 196.231 | 50.9005 | 0.78532 | 4 | 2 | 21 | 65.98 |
CC1(CC(N)=O)CC1OS(N)(=O)=O | CC1(CC(N)=O)CC1OS(N)(=O)=O | true | CC(C)CC1(C)CC1CC(C)(C)C | C1CC1 | 208.239 | 44.5156 | -1.1395 | 4 | 2 | 25 | 112.48 |
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