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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
NC(=N)OCC1=CSC2=C1OCO2 | N=C(N)OCc1csc2c1OCO2 | false | CC(C)CCC1CCC2CCCC21 | c1cc2c(s1)OCO2 | 200.219 | 47.1451 | 0.88687 | 5 | 2 | 21 | 77.56 |
CCON1SC(=O)C(C)=C1C1CN1 | CCOn1sc(=O)c(C)c1C1CN1 | false | CCCC1CC(C)C(C)C1C1CC1 | O=c1cc(C2CN2)[nH]s1 | 200.263 | 51.1807 | 0.31102 | 5 | 1 | 25 | 53.17 |
CC(CO)(CO)CCC1=CSN=C1 | CC(CO)(CO)CCc1cnsc1 | false | CCC(C)(CC)CCC1CCCC1 | c1cnsc1 | 201.291 | 52.7136 | 1.0666 | 4 | 2 | 28 | 53.35 |
O=C1CN2CC3=C(N=CS3)C12C#N | N#CC12C(=O)CN1Cc1scnc12 | false | CCC12C(C)CC1CC1CCCC12 | O=C1CN2Cc3scnc3C12 | 191.215 | 44.822 | 0.26028 | 5 | 0 | 18 | 56.99 |
CC12C(CCC1=O)C(C=O)S2(=O)=O | CC12C(=O)CCC1C(C=O)S2(=O)=O | false | CCC1C2CCC(C)C2(C)C1(C)C | O=C1CCC2CS(=O)(=O)C12 | 202.231 | 44.9078 | -0.2799 | 4 | 0 | 23 | 68.28 |
CN(C)C1=CSC2=C1OC(=O)CO2 | CN(C)c1csc2c1OC(=O)CO2 | false | CC1CCC2CCC(C(C)C)C2C1 | O=C1COc2sccc2O1 | 199.231 | 49.776 | 1.1119 | 5 | 0 | 22 | 38.77 |
C1N=CNC2CC3=NSC=C3CC12 | C1=NCC2Cc3csnc3CC2N1 | false | C1CCC2CC3CCCC3CC2C1 | C1=NCC2Cc3csnc3CC2N1 | 193.275 | 53.2947 | 0.858 | 4 | 1 | 24 | 37.28 |
CC(CN)C1CC1N1C=C(Cl)C=N1 | CC(CN)C1CC1n1cc(Cl)cn1 | false | CCC(C)C1CC1C1CCC(C)C1 | c1cnn(C2CC2)c1 | 199.685 | 52.5994 | 1.6923 | 3 | 1 | 27 | 43.84 |
CC(N)=CC(CC1=CC=CS1)=NN | CC(N)=CC(Cc1cccs1)=NN | false | CCC(CC(C)C)CC1CCCC1 | c1ccsc1 | 195.291 | 57.5898 | 1.4678 | 4 | 2 | 26 | 64.4 |
CC=C1C=C(C)OC2=C1NC=C2Cl | CC=C1C=C(C)Oc2c(Cl)c[nH]c21 | false | CCC1CC(C)CC2C(C)CCC12 | C=C1C=COc2cc[nH]c21 | 195.649 | 53.8387 | 3.3676 | 1 | 1 | 23 | 25.02 |
N=C1SN=CN1OC=CC1COC1 | N=c1sncn1OC=CC1COC1 | false | CC1CCCC1CCCC1CCC1 | N=c1sncn1OC=CC1COC1 | 199.235 | 45.9877 | 0.01277 | 6 | 1 | 22 | 60.13 |
CCN(N1C=C(O)C(Cl)=C1)C(C)=N | CCN(C(C)=N)n1cc(O)c(Cl)c1 | false | CCC(C(C)C)C1CC(C)C(C)C1 | c1cc[nH]c1 | 201.657 | 53.2655 | 1.80217 | 3 | 2 | 25 | 52.25 |
C=C1CC(NC(=S)NN1C=O)C#N | C=C1CC(C#N)NC(=S)NN1C=O | false | CCC1CC(C)CC(CC)C(C)C1 | C=C1CCNC(=S)NN1 | 196.235 | 49.9304 | -0.36652 | 3 | 2 | 21 | 68.16 |
CC1=C(CC(=O)C1NC(N)=S)C=C | C=CC1=C(C)C(NC(N)=S)C(=O)C1 | false | CCC1CC(C)C(CC(C)C)C1C | O=C1CC=CC1 | 196.275 | 56.2301 | 0.6635 | 2 | 2 | 25 | 55.12 |
C=C1CC2CC3CS(=O)(=O)N3C2=C1 | C=C1C=C2C(C1)CC1CS(=O)(=O)N21 | false | CC1CC2CC3CC(C)(C)C3C2C1 | C=C1C=C2C(C1)CC1CS(=O)(=O)N21 | 197.259 | 49.3608 | 0.8641 | 2 | 0 | 24 | 37.38 |
COC1=CS(=O)(=O)C2C1C2(C)CO | COC1=CS(=O)(=O)C2C1C2(C)CO | true | CCC1CC(C)(C)C2C1C2(C)CC | O=S1(=O)C=CC2CC21 | 204.247 | 46.4826 | -0.1004 | 4 | 1 | 25 | 63.6 |
O=CC1CS(=O)(=O)CC2CC12C#C | C#CC12CC1CS(=O)(=O)CC2C=O | false | CCC1CC(C)(C)CC2CC12CC | O=S1(=O)CCC2CC2C1 | 198.243 | 47.5808 | -0.1306 | 3 | 0 | 23 | 51.21 |
NC=CS(=O)(=O)NC(=C)CNC=O | C=C(CNC=O)NS(=O)(=O)C=CN | false | CCCCC(C)CC(C)(C)CCC | 205.239 | 48.5896 | -1.4046 | 4 | 3 | 24 | 101.29 | |
NC1=C2C(CCS2(=O)=O)=C2CCN12 | Nc1c2c(c3n1CC3)CCS2(=O)=O | false | CC1C2CCC2C2CCC(C)(C)C12 | O=S1(=O)CCc2c1cn1c2CC1 | 198.247 | 48.3052 | -0.0438 | 4 | 1 | 23 | 65.09 |
CC1CC=C(CN2SN=NC2=N)O1 | CC1CC=C(Cn2snnc2=N)O1 | false | CC1CCC(CC2CCCC2C)C1 | N=c1nnsn1CC1=CCCO1 | 198.251 | 47.0007 | 0.51177 | 6 | 1 | 23 | 63.79 |
CNCC1=C2CCC(C=C)C2=NS1 | C=CC1CCc2c1nsc2CNC | false | CCCC1CCC2C(CC)CCC12 | c1snc2c1CCC2 | 194.303 | 56.1367 | 2.0783 | 3 | 1 | 27 | 24.92 |
CN=C1SC(N)=C(N)N1C(C)C#N | CN=c1sc(N)c(N)n1C(C)C#N | false | CCC(C)C1C(CC)CC(C)C1C | N=c1[nH]ccs1 | 197.267 | 52.9448 | 0.32908 | 6 | 2 | 24 | 93.12 |
C=NNCC1CS(=O)(=O)OC2CC12 | C=NNCC1CS(=O)(=O)OC2CC12 | true | CCCCC1CC(C)(C)CC2CC12 | O=S1(=O)CCC2CC2O1 | 204.251 | 47.8085 | -0.4437 | 5 | 1 | 25 | 67.76 |
COC=CC=C1NS(=O)(=O)C2NC12 | COC=CC=C1NS(=O)(=O)C2NC12 | true | CCCCCC1CC(C)(C)C2CC12 | C=C1NS(=O)(=O)C2NC12 | 202.235 | 46.9992 | -0.7387 | 4 | 2 | 23 | 77.34 |
CCN=C1SC(=CN1OC=C)C#N | C=COn1cc(C#N)sc1=NCC | false | CCCC1CC(CC)CC1CCC | N=c1[nH]ccs1 | 195.247 | 49.905 | 0.91398 | 5 | 0 | 22 | 50.31 |
CC12CCC3NS(=O)(=O)C1C23C#C | C#CC12C3CCC1(C)C2S(=O)(=O)N3 | false | CCC12C3CCC1(C)C2C(C)(C)C3 | O=S1(=O)NC2CCC3C2C31 | 197.259 | 48.2385 | 0.0899 | 2 | 1 | 24 | 46.17 |
CCC(=O)C1=C(CN(C)C)SN=N1 | CCC(=O)c1nnsc1CN(C)C | false | CCC(C)C1CCCC1CC(C)C | c1csnn1 | 199.279 | 51.9215 | 1.1924 | 5 | 0 | 26 | 46.09 |
OC1C2CS(=O)(=O)C1C(=N)N1CC21 | N=C1C2C(O)C(CS2(=O)=O)C2CN12 | false | CC1C2CC2C2CC(C)(C)C1C2C | N=C1C2CC(CS2(=O)=O)C2CN12 | 202.235 | 45.2923 | -1.56443 | 4 | 2 | 23 | 81.23 |
CNCC(CC1=NC(C)=CS1)=NN | CNCC(Cc1nc(C)cs1)=NN | false | CCCC(CC)CC1CCC(C)C1 | c1cscn1 | 198.295 | 56.1041 | 0.52812 | 5 | 2 | 27 | 63.3 |
ClC1=CN(NC2CCOC=C2)N=C1 | Clc1cnn(NC2C=COCC2)c1 | false | CC1CCC(CC2CCCCC2)C1 | C1=CC(Nn2cccn2)CCO1 | 199.641 | 50.0947 | 1.3826 | 4 | 1 | 23 | 39.08 |
CC1(N)C(N)C2=C(OC1=C)N=CS2 | C=C1Oc2ncsc2C(N)C1(C)N | false | CC1CC2CCCC2C(C)C1(C)C | C=C1CCc2scnc2O1 | 197.263 | 51.4028 | 0.7664 | 5 | 2 | 24 | 74.16 |
COC1=CNC(=C1)N=CNC(N)=S | COc1c[nH]c(N=CNC(N)=S)c1 | false | CCC1CCC(CCCC(C)C)C1 | c1cc[nH]c1 | 198.251 | 55.4178 | 0.5163 | 3 | 3 | 23 | 75.43 |
O=C1C2C3OC1C1=C(C23)C(=O)SN1 | O=C1C2OC3C1C3c1c2[nH]sc1=O | false | CC1CCC2C3CC4C(C3C)C4C12 | O=C1C2OC3C1C3c1c2[nH]sc1=O | 195.199 | 43.7917 | 0.1724 | 4 | 1 | 18 | 59.16 |
CN(O)C=NC1CC(=O)CS1(=O)=O | CN(O)C=NC1CC(=O)CS1(=O)=O | true | CC(C)CCC1CC(C)CC1(C)C | O=C1CCS(=O)(=O)C1 | 206.223 | 45.2403 | -0.9506 | 5 | 1 | 23 | 87.04 |
N1C2=CSC=C2C=C1C1=NN=NO1 | c1scc2[nH]c(-c3nnno3)cc12 | false | C1CCC(C2CC3CCCC3C2)C1 | c1scc2[nH]c(-c3nnno3)cc12 | 192.203 | 47.2627 | 1.6744 | 5 | 1 | 17 | 67.6 |
NC12CCCC11C2(N)COS1(=O)=O | NC12CCCC13C2(N)COS3(=O)=O | false | CC1(C)CCC2(C)C3(C)CCCC132 | O=S1(=O)OCC2C3CCCC321 | 204.251 | 45.2906 | -1.3223 | 5 | 2 | 25 | 95.41 |
CN1N=CC2(C)C1=NC=CS2(=O)=O | CN1N=CC2(C)C1=NC=CS2(=O)=O | true | CC1CCC2(C)C1CCCC2(C)C | O=S1(=O)C=CN=C2NN=CC21 | 199.235 | 50.1548 | -0.0256 | 5 | 0 | 22 | 62.1 |
CC1=C(C=NS1)C(CO)C(=O)CO | Cc1sncc1C(CO)C(=O)CO | false | CCC(C)C(CC)C1CCCC1C | c1cnsc1 | 201.247 | 48.7706 | 0.08882 | 5 | 2 | 24 | 70.42 |
CC(O)C1=C(C(C)=NO)C(N)=NS1 | CC(=NO)c1c(N)nsc1C(C)O | false | CCC(C)C1C(C)CCC1C(C)C | c1cnsc1 | 201.251 | 51.1577 | 0.9768 | 6 | 3 | 24 | 91.73 |
CNN=C1CCC(C1)OS(C)(=O)=O | CNN=C1CCC(OS(C)(=O)=O)C1 | false | CCCC1CCC(CC(C)(C)C)C1 | N=C1CCCC1 | 206.267 | 50.0625 | 0.0905 | 5 | 1 | 27 | 67.76 |
CS(=O)(=O)NC1CN2C3CC(C3)C12 | CS(=O)(=O)NC1CN2C3CC(C3)C12 | true | CC(C)(C)CC1CC2C3CC(C3)C12 | C1C2CC1N1CCC21 | 202.279 | 48.7735 | -0.6194 | 3 | 1 | 27 | 49.41 |
CC=C1CC(CC2=NSC=C2)C=C1 | CC=C1C=CC(Cc2ccsn2)C1 | false | CCC1CCC(CC2CCCC2)C1 | C=C1C=CC(Cc2ccsn2)C1 | 191.299 | 56.822 | 3.208 | 2 | 0 | 26 | 12.89 |
CC(C)OC1=C(C=C)N(C)C(=O)S1 | C=Cc1c(OC(C)C)sc(=O)n1C | false | CCC1C(CC(C)C)CC(C)C1C | O=c1[nH]ccs1 | 199.275 | 55.415 | 1.877 | 4 | 0 | 26 | 31.23 |
CC1N(C=C)S(=O)(=O)C(N)C11CN1 | C=CN1C(C)C2(CN2)C(N)S1(=O)=O | false | CCC1C(C)C2(CC2)C(C)C1(C)C | O=S1(=O)CC2(CN2)CN1 | 203.267 | 49.1269 | -1.2094 | 4 | 2 | 26 | 85.34 |
C=C1CC2CC2S(=O)(=O)C2CC1O2 | C=C1CC2CC2S(=O)(=O)C2CC1O2 | true | CC1CC2CC2C(C)(C)C2CC1C2 | C=C1CC2CC2S(=O)(=O)C2CC1O2 | 200.259 | 47.8498 | 0.8646 | 3 | 0 | 25 | 43.37 |
CNCC=C1CCN=CNC(=S)N1 | CNCC=C1CCN=CNC(=S)N1 | true | CCCCC1CCCCCC(C)C1 | C=C1CCN=CNC(=S)N1 | 198.295 | 58.8551 | -0.0142 | 3 | 3 | 27 | 48.45 |
CNC(=S)N1CC(C=C)C(C1)C#C | C#CC1CN(C(=S)NC)CC1C=C | false | CCC(C)C1CC(CC)C(CC)C1 | C1CCNC1 | 194.303 | 59.2407 | 0.8579 | 1 | 1 | 27 | 15.27 |
CCC1CC1(C)NC=CS(O)(=O)=O | CCC1CC1(C)NC=CS(=O)(=O)O | false | CCC1CC1(C)CCCC(C)(C)C | C1CC1 | 205.279 | 50.6273 | 1.1236 | 3 | 2 | 28 | 66.4 |
NNC(=S)NC1=CCC(C=C)=CC1 | C=CC1=CCC(NC(=S)NN)=CC1 | false | CCC(C)CC1CCC(CC)CC1 | C1=CCC=CC1 | 195.291 | 58.6538 | 1.1143 | 2 | 3 | 26 | 50.08 |
CC12CCCC3NC(=S)NC13CN2 | CC12CCCC3NC(=S)NC31CN2 | false | CC1CC2CCCC3(C)CCC23C1 | S=C1NC2CCCC3NCC32N1 | 197.307 | 55.6471 | 0.1173 | 2 | 3 | 28 | 36.09 |
CN1CC=COC(=CN)S(=O)(=O)N1 | CN1CC=COC(=CN)S(=O)(=O)N1 | true | CCC1CCCCC(C)CC1(C)C | C=C1OC=CCNNS1(=O)=O | 205.239 | 47.1809 | -0.9459 | 5 | 2 | 24 | 84.66 |
CC(=O)C1=COC(=N1)C1=CN=CS1 | CC(=O)c1coc(-c2cncs2)n1 | false | CC(C)C1CCC(C2CCCC2)C1 | c1coc(-c2cncs2)n1 | 194.215 | 47.6155 | 2.0007 | 5 | 0 | 19 | 55.99 |
CON1SN=C2C(CC=C)CN=C12 | C=CCC1CN=C2C1=NSN2OC | false | CCCC1CCC2C(CC)CCC12 | C1CC2=NSNC2=N1 | 197.263 | 54.48 | 1.472 | 5 | 0 | 24 | 37.19 |
CN1C(=O)NC2=C1C1CN1S2(=O)=O | Cn1c2c([nH]c1=O)S(=O)(=O)N1CC21 | false | CC1CC2C(C1C)C1CC1C2(C)C | O=c1[nH]c2c([nH]1)S(=O)(=O)N1CC21 | 201.207 | 42.6665 | -1.2276 | 4 | 1 | 20 | 74.94 |
CNC(=S)NN1CC(C=O)C(=C)C1 | C=C1CN(NC(=S)NC)CC1C=O | false | CCC(C)CC1CC(C)C(CC)C1 | C=C1CCNC1 | 199.279 | 55.0604 | -0.3178 | 3 | 2 | 26 | 44.37 |
ClC1=C(C=O)N=C(C=C)C2=C1CC2 | C=Cc1nc(C=O)c(Cl)c2c1CC2 | false | CCC1CC(CC)C2CCC2C1C | c1cc2c(cn1)CC2 | 193.633 | 52.1335 | 2.2891 | 2 | 0 | 21 | 29.96 |
CCCN(C)NC(=S)NC(C)=NO | CCCN(C)NC(=S)NC(C)=NO | true | CCCC(C)CC(C)CC(C)CC | 204.299 | 56.6859 | 0.5149 | 4 | 3 | 29 | 59.89 | |
C=CC1=CCONS(=O)(=O)C=CO1 | C=CC1=CCONS(=O)(=O)C=CO1 | true | CCC1CCCCC(C)(C)CCC1 | O=S1(=O)C=COC=CCON1 | 203.219 | 46.5125 | 0.4087 | 4 | 1 | 22 | 64.63 |
C=CC(=O)CC1=NNC(=S)NC1=C | C=CC(=O)CC1=NNC(=S)NC1=C | true | CCC(C)CC1CCC(C)CC1C | C=C1C=NNC(=S)N1 | 195.247 | 55.2654 | 0.479 | 3 | 2 | 22 | 53.49 |
CON1C=C2N=C3SNN=C3C2=C1 | COn1cc2nc3s[nH]nc-3c2c1 | false | CCC1CC2CC3CCCC3C2C1 | c1[nH]cc2c3n[nH]sc-3nc12 | 194.219 | 48.8817 | 0.9841 | 5 | 1 | 19 | 55.73 |
CC(N)(CN)CC(=C)NS(N)(=O)=O | C=C(CC(C)(N)CN)NS(N)(=O)=O | false | CCC(C)(C)CC(C)CC(C)(C)C | 208.287 | 51.6467 | -1.6406 | 4 | 4 | 29 | 124.23 | |
C1NC2CNN=C(C12)C1=NC=CS1 | c1csc(C2=NNCC3NCC23)n1 | false | C1CCC(C2CCCC3CCC32)C1 | c1csc(C2=NNCC3NCC23)n1 | 194.263 | 51.9344 | 0.0384 | 5 | 2 | 23 | 49.31 |
C=CC=C(C#N)C1=CS(=O)(=O)CC1 | C=CC=C(C#N)C1=CS(=O)(=O)CC1 | true | CCCC(CC)C1CCC(C)(C)C1 | O=S1(=O)C=CCC1 | 195.243 | 50.3798 | 1.32478 | 3 | 0 | 22 | 57.93 |
O=C1NC(=NS1)C1=COC(C1)C#N | N#CC1CC(c2nsc(=O)[nH]2)=CO1 | false | CCC1CCC(C2CCC(C)C2)C1 | O=c1[nH]c(C2=COCC2)ns1 | 195.203 | 45.8147 | 0.48478 | 5 | 1 | 18 | 78.77 |
COCC1=C(CNC(=S)NN1)C#N | COCC1=C(C#N)CNC(=S)NN1 | false | CCCC1CCC(C)CCC1CC | S=C1NCC=CNN1 | 198.251 | 51.3871 | -0.60722 | 4 | 3 | 23 | 69.11 |
CC1CC2=CSC(NCCN)=C2O1 | CC1Cc2csc(NCCN)c2O1 | false | CCCCC1CCC2CC(C)CC12 | c1scc2c1CCO2 | 198.291 | 55.6571 | 1.4421 | 4 | 2 | 27 | 47.28 |
CC1NC(=S)NNC(=O)C(=C)C#C1 | C=C1C#CC(C)NC(=S)NNC1=O | false | CC1CCC(C)C(C)CCC(C)C1 | C=C1C#CCNC(=S)NNC1=O | 195.247 | 53.3901 | -0.5566 | 2 | 3 | 22 | 53.16 |
CCS(=O)(=O)CNN(C)C=NC=O | CCS(=O)(=O)CNN(C)C=NC=O | true | CCCCC(C)CCC(C)(C)CC | 207.255 | 49.7825 | -1.0003 | 4 | 1 | 26 | 78.84 | |
CC#CC(CO)C1CN1NC(N)=S | CC#CC(CO)C1CN1NC(N)=S | true | CCCC(CC)C1CC1CC(C)C | C1CN1 | 199.279 | 54.4409 | -0.9494 | 3 | 3 | 26 | 61.29 |
CCN1C(C)C1CC(N)S(N)(=O)=O | CCN1C(C)C1CC(N)S(N)(=O)=O | true | CCC1C(C)C1CC(C)C(C)(C)C | C1CN1 | 207.299 | 51.3296 | -0.9576 | 4 | 2 | 30 | 89.19 |
CC1NC2C3(NC13)C(=O)CS2(=O)=O | CC1NC2C3(NC13)C(=O)CS2(=O)=O | true | CC1CC2C(C)(C)CC(C)C23CC13 | O=C1CS(=O)(=O)C2NCC3NC132 | 202.235 | 44.8342 | -1.9877 | 5 | 2 | 23 | 85.18 |
COC(=C)S(=O)(=O)C(N=CN)C#C | C#CC(N=CN)S(=O)(=O)C(=C)OC | false | CCCC(CC)C(C)(C)C(C)CC | 202.235 | 50.3692 | -0.5349 | 4 | 1 | 23 | 81.75 | |
NC(=O)C=C1CN(O)S(=O)(=O)C1=C | C=C1C(=CC(N)=O)CN(O)S1(=O)=O | false | CC(C)CC1CC(C)C(C)(C)C1C | C=C1CNS(=O)(=O)C1=C | 204.207 | 43.8297 | -1.0536 | 4 | 2 | 21 | 100.7 |
NC1=CSC(=N1)C1CN=CNC1=C | C=C1NC=NCC1c1nc(N)cs1 | false | CC1CCC(C2CCCCC2C)C1 | C=C1NC=NCC1c1nccs1 | 194.263 | 54.9021 | 0.9541 | 5 | 2 | 23 | 63.3 |
OCC1C2OC3C(C12)C1=CSN=C31 | OCC1C2OC3c4nscc4C3C12 | false | CCC1C2CC3C4CCCC4C3C12 | c1snc2c1C1C2OC2CC21 | 195.243 | 46.5348 | 0.9185 | 4 | 1 | 22 | 42.35 |
CC1=C(N=CS1)C1NN=COC1=C | C=C1OC=NNC1c1ncsc1C | false | CC1CCCCC1C1CCCC1C | C=C1OC=NNC1c1cscn1 | 195.247 | 51.4447 | 1.56942 | 5 | 1 | 22 | 46.51 |
COC1=NC2=C(CC(O2)=CCN)S1 | COc1nc2c(s1)CC(=CCN)O2 | false | CCCC1CC2CC(CC)CC2C1 | C=C1Cc2scnc2O1 | 198.247 | 50.1354 | 0.9292 | 5 | 1 | 23 | 57.37 |
CNNC(=S)N1N2CC2C=C1CO | CNNC(=S)N1C(CO)=CC2CN21 | false | CCCC(C)C1C(CC)CC2CC21 | C1=CC2CN2N1 | 200.267 | 52.2952 | -1.2137 | 4 | 3 | 25 | 50.54 |
CC1=NSC=C1CC(=O)N(O)C=N | Cc1nscc1CC(=O)N(O)C=N | false | CCC(C)C(C)CC1CCCC1C | c1cnsc1 | 199.235 | 47.9712 | 0.81889 | 5 | 2 | 22 | 77.28 |
NN1CC(=CCC=C)C=CS1(=O)=O | C=CCC=C1C=CS(=O)(=O)N(N)C1 | false | CCCCC1CCC(C)(C)C(C)C1 | C=C1C=CS(=O)(=O)NC1 | 200.263 | 51.8502 | 0.5217 | 3 | 1 | 25 | 63.4 |
CCC1(CNN2C=NSC2=N1)C#C | C#CC1(CC)CNN2C=NSC2=N1 | false | CCC1(CC)CCC2CCCC2C1 | C1=NSC2=NCCNN12 | 194.263 | 55.2147 | 0.6347 | 5 | 1 | 23 | 39.99 |
CC#CC1=C(C)CC2=C1C=C(N)S2 | CC#CC1=C(C)Cc2sc(N)cc21 | false | CCCC1C(C)CC2CC(C)CC21 | C1=Cc2ccsc2C1 | 189.283 | 58.4794 | 2.6832 | 2 | 1 | 24 | 26.02 |
OCC1C(CC#N)=CC2=C1N=CS2 | N#CCC1=Cc2scnc2C1CO | false | CCCC1CC2CCCC2C1CC | C1=Cc2scnc2C1 | 192.243 | 50.1478 | 1.52968 | 4 | 1 | 21 | 56.91 |
CN1C=C(Cl)C2=C1C(O)C(=O)CC2 | Cn1cc(Cl)c2c1C(O)C(=O)CC2 | false | CC1CCC2C(C)CC(C)C2C1C | O=C1CCc2cc[nH]c2C1 | 199.637 | 48.7108 | 1.2272 | 3 | 1 | 23 | 42.23 |
CNCC(=C)S(=O)(=O)ONC(N)=O | C=C(CNC)S(=O)(=O)ONC(N)=O | false | CCCC(C)C(C)(C)CCC(C)C | 209.227 | 45.7906 | -1.3508 | 5 | 3 | 24 | 110.52 | |
CC1=CC(=NS1)N(N)C=NCCO | Cc1cc(N(N)C=NCCO)ns1 | false | CCCCCC(C)C1CCC(C)C1 | c1cnsc1 | 200.267 | 53.9622 | 0.15222 | 5 | 2 | 25 | 74.74 |
CN=CN(C(C)C=C)C(=S)N(C)N | C=CC(C)N(C=NC)C(=S)N(C)N | false | CCCC(C(C)CC)C(C)C(C)C | 200.311 | 60.4624 | 0.6114 | 3 | 1 | 29 | 44.86 | |
CNS(=O)(=O)C(O)C1(C)CON=C1 | CNS(=O)(=O)C(O)C1(C)C=NOC1 | false | CCC(C)(C)C(C)C1(C)CCCC1 | C1=NOCC1 | 208.239 | 46.5373 | -1.1237 | 5 | 2 | 25 | 87.99 |
CCCN=C1N(SC(O)=C1C)C=O | CCCN=c1c(C)c(O)sn1C=O | false | CCCCC1C(CC)CC(C)C1C | N=c1ccs[nH]1 | 200.263 | 51.5803 | 0.91262 | 5 | 1 | 25 | 54.59 |
CC1(N)CC1(CO)N1SC(=N)N=C1 | CC1(N)CC1(CO)n1cnc(=N)s1 | false | CCC1(C2CCC(C)C2)CC1(C)C | N=c1ncn(C2CC2)s1 | 200.267 | 48.2279 | -0.76723 | 6 | 3 | 25 | 87.92 |
CCCCC(C)C1=C(SN=N1)C=O | CCCCC(C)c1nnsc1C=O | false | CCCCC(C)C1CCCC1CC | c1csnn1 | 198.291 | 53.2365 | 2.6443 | 4 | 0 | 27 | 42.85 |
OC1C2CCS(=O)(=O)C1C1CC21O | O=S1(=O)CCC2C(O)C1C1CC21O | false | CC1C2C3CC3(C)C1CCC2(C)C | O=S1(=O)CCC2CC1C1CC21 | 204.247 | 44.7454 | -1.0848 | 4 | 2 | 25 | 74.6 |
CCS(=O)(=O)OCCC(C=O)=CN | CCS(=O)(=O)OCCC(C=O)=CN | true | CCC(CC)CCCC(C)(C)CC | 207.251 | 48.3642 | -0.2157 | 5 | 1 | 26 | 86.46 | |
OCC12CC1N=C(N2)C1=CSN=N1 | OCC12CC1N=C(c1csnn1)N2 | false | CCC12CC(C3CCCC3)CC1C2 | c1snnc1C1=NC2CC2N1 | 196.235 | 47.8035 | -0.6087 | 6 | 2 | 21 | 70.4 |
NCC1=CC(CCOCC=C)=NS1 | C=CCOCCc1cc(CN)sn1 | false | CCCCCCC1CCC(CC)C1 | c1cnsc1 | 198.291 | 54.7254 | 1.3469 | 4 | 1 | 27 | 48.14 |
CCC1CC1(C)ONC(=S)NC=N | CCC1CC1(C)ONC(=S)NC=N | true | CCCC(C)CCC1(C)CC1CC | C1CC1 | 201.295 | 55.5411 | 1.17777 | 3 | 3 | 28 | 57.14 |
OC1(C=CC2CS(=O)(=O)C=C12)C#C | C#CC1(O)C=CC2CS(=O)(=O)C=C21 | false | CCC1(C)CCC2CC(C)(C)CC21 | O=S1(=O)C=C2CC=CC2C1 | 196.227 | 48.2826 | -0.151 | 3 | 1 | 21 | 54.37 |
CS(=O)(=O)C(=CC#C)N1C=CC=C1 | C#CC=C(n1cccc1)S(C)(=O)=O | false | CCCC(C1CCCC1)C(C)(C)C | c1cc[nH]c1 | 195.243 | 52.3818 | 0.9643 | 3 | 0 | 22 | 39.07 |
CN1C2C3C4C3C1(C)C2N4C(N)=S | CN1C2C3C4C3C1(C)C2N4C(N)=S | true | CC(C)C1C2C3C4C(C)C(C)(C23)C14 | N1C2C3NC4C2C4C13 | 195.291 | 53.1364 | -0.3849 | 2 | 1 | 26 | 32.5 |
CCC1(OS(N)(=O)=O)C(C)OC1C | CCC1(OS(N)(=O)=O)C(C)OC1C | true | CCC1(CC(C)(C)C)C(C)CC1C | C1COC1 | 209.267 | 47.2232 | 0.1625 | 4 | 1 | 28 | 78.62 |
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