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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
O=S(=O)(CC#N)C1(CC1C#C)C#C | C#CC1CC1(C#C)S(=O)(=O)CC#N | false | CCCC(C)(C)C1(CC)CC1CC | C1CC1 | 193.227 | 47.9038 | -0.05012 | 3 | 0 | 20 | 57.93 |
NN=C1OC(=O)C(O)C2=CSC=C12 | NN=C1OC(=O)C(O)c2cscc21 | false | CCC1CC(C)C(C)C2CCCC12 | N=C1OC(=O)Cc2cscc21 | 198.203 | 46.0952 | -0.0414 | 6 | 2 | 19 | 84.91 |
CNC1CN(C)C1C1=COC(=O)S1 | CNC1CN(C)C1c1coc(=O)s1 | false | CCC1CC(C)C1C1CCC(C)C1 | O=c1occ(C2CCN2)s1 | 200.263 | 51.0737 | 0.2758 | 5 | 1 | 25 | 45.48 |
CC1(N)CCN(C1)N=C1SC=NS1 | CC1(N)CCN(N=c2scns2)C1 | false | CC1(C)CCC(CC2CCCC2)C1 | c1nsc(=NN2CCCC2)s1 | 216.335 | 54.3364 | 0.4434 | 6 | 1 | 25 | 54.51 |
CS(=O)(=O)N1CC1C(N=CN)C#N | CS(=O)(=O)N1CC1C(C#N)N=CN | false | CCCC(CC)C1CC1C(C)(C)C | C1CN1 | 202.239 | 47.4182 | -1.49062 | 4 | 1 | 23 | 99.32 |
OCCN1C=NCS(=O)(=O)C1C=O | O=CC1N(CCO)C=NCS1(=O)=O | false | CCCC1CCCC(C)(C)C1CC | O=S1(=O)CN=CNC1 | 206.223 | 45.9226 | -1.7801 | 6 | 1 | 23 | 87.04 |
CN1CC=C2C=C(C)S(=O)(=O)N=C12 | CC1=CC2=CCN(C)C2=NS1(=O)=O | false | CC1CCC2CC(C)C(C)(C)CC12 | O=S1(=O)C=CC2=CCNC2=N1 | 198.247 | 50.8248 | 0.5039 | 3 | 0 | 23 | 49.74 |
CCC(=O)CNC1=C(O)C=C(N)S1 | CCC(=O)CNc1sc(N)cc1O | false | CCC(C)CCC1CC(C)CC1C | c1ccsc1 | 200.263 | 54.1839 | 1.4269 | 5 | 3 | 25 | 75.35 |
NC1=C2N(CC2=O)C2=C1SC=C2Cl | Nc1c2n(c3c(Cl)csc13)CC2=O | false | CC1CC2C1C(C)C1CCC(C)C12 | O=C1Cn2c1cc1sccc12 | 212.661 | 53.5679 | 2.1347 | 4 | 1 | 18 | 48.02 |
OCC(=O)OC(C=C)C1=CN=NS1 | C=CC(OC(=O)CO)c1cnns1 | false | CCC(C)CC(CC)C1CCCC1 | c1csnn1 | 200.219 | 46.0248 | 0.3007 | 6 | 1 | 21 | 72.31 |
CC1C(N)(CC1(C)S(N)(=O)=O)C=C | C=CC1(N)CC(C)(S(N)(=O)=O)C1C | false | CCC1(C)CC(C)(C(C)(C)C)C1C | C1CCC1 | 204.295 | 52.4086 | -0.0431 | 3 | 2 | 29 | 86.18 |
CC(=CC(CO)=NO)C1=CSC=C1 | CC(=CC(CO)=NO)c1ccsc1 | false | CCC(CC)CC(C)C1CCCC1 | c1ccsc1 | 197.259 | 54.2773 | 1.9739 | 4 | 2 | 24 | 52.82 |
CC(CN)N1CC(O)C2=NSN=C12 | CC(CN)N1CC(O)c2nsnc21 | false | CCC(C)C1CC(C)C2CCCC21 | C1Cc2nsnc2N1 | 200.267 | 50.7312 | -0.2613 | 6 | 2 | 25 | 75.27 |
CC(C)COC1=NSC(OC=O)=N1 | CC(C)COc1nsc(OC=O)n1 | false | CCCC1CCC(CCC(C)C)C1 | c1ncsn1 | 202.235 | 46.934 | 1.1081 | 6 | 0 | 23 | 61.31 |
CC12CC3NCC1S(=O)(=O)CC23O | CC12CC3NCC1S(=O)(=O)CC32O | false | CC1(C)CC2(C)C3CCC1C2(C)C3 | O=S1(=O)CC2C3CC2C1CN3 | 203.263 | 47.0393 | -1.1037 | 4 | 2 | 26 | 66.4 |
C=C1OC2CC1C(NS2(=O)=O)C=O | C=C1OC2CC1C(C=O)NS2(=O)=O | false | CCC1CC(C)(C)C2CC(C)C1C2 | C=C1OC2CC1CNS2(=O)=O | 203.219 | 44.0275 | -0.6368 | 4 | 1 | 22 | 72.47 |
CCC1CC(=O)S(=O)(=O)CCC1C | CCC1CC(=O)S(=O)(=O)CCC1C | true | CCC1CC(C)C(C)(C)CCC1C | O=C1CCCCCS1(=O)=O | 204.291 | 50.9728 | 1.3839 | 3 | 0 | 29 | 51.21 |
C=NNC1CC2(CCN2)S(=O)(=O)C1 | C=NNC1CC2(CCN2)S(=O)(=O)C1 | true | CCCC1CC(C)(C)C2(CCC2)C1 | O=S1(=O)CCCC12CCN2 | 203.267 | 50.2272 | -0.9317 | 5 | 2 | 26 | 70.56 |
CC(C)OC1C=CC(=C)OS1(=O)=O | C=C1C=CC(OC(C)C)S(=O)(=O)O1 | false | CC(C)CC1CCC(C)CC1(C)C | C=C1C=CCS(=O)(=O)O1 | 204.247 | 48.2938 | 1.1674 | 4 | 0 | 25 | 52.6 |
CS(=O)(=O)N1NCC=CC(O)C=C1 | CS(=O)(=O)N1C=CC(O)C=CCN1 | false | CC1CCCCC(C(C)(C)C)CC1 | C1=CCNNC=CC1 | 204.251 | 48.9723 | -0.803 | 4 | 2 | 25 | 69.64 |
CC(N)C1=CSC2=C1C=CNNC2 | CC(N)c1csc2c1C=CNNC2 | false | CC(C)C1CCC2CCCCCC21 | C1=Cc2ccsc2CNN1 | 195.291 | 55.9308 | 1.3463 | 4 | 3 | 26 | 50.08 |
OC1CC2CC22OS(=O)(=O)NCC12 | O=S1(=O)NCC2C(O)CC3CC32O1 | false | CC1CC2CC23CC(C)(C)CCC13 | O=S1(=O)NCC2CCC3CC23O1 | 205.235 | 42.9593 | -1.0095 | 4 | 2 | 24 | 75.63 |
NC1C=CC2=C1C(=CC2)S(N)(=O)=O | NC1C=CC2=C1C(S(N)(=O)=O)=CC2 | false | CC1CCC2CCC(C(C)(C)C)C12 | C1=CC2=C(C=CC2)C1 | 198.247 | 49.9486 | -0.2438 | 3 | 2 | 23 | 86.18 |
NN1SC2=C(OC=CC2C=C)C1=O | C=CC1C=COc2c1sn(N)c2=O | false | CCC1CCCC2C(C)C(C)CC12 | O=c1[nH]sc2c1OC=CC2 | 196.231 | 51.4354 | 0.7993 | 5 | 1 | 21 | 57.25 |
CCC(=C)N(C=CC=O)S(C)(=O)=O | C=C(CC)N(C=CC=O)S(C)(=O)=O | false | CCCCC(C(C)CC)C(C)(C)C | 203.263 | 51.3178 | 0.8843 | 3 | 0 | 26 | 54.45 | |
CN(O)C1=NC2CC(N1O)S2(=O)=O | CN(O)C1=NC2CC(N1O)S2(=O)=O | true | CC(C)C1CC2CC(C1C)C2(C)C | O=S1(=O)C2CC1NC=N2 | 207.211 | 41.7228 | -1.1611 | 7 | 2 | 22 | 93.44 |
CC1CN(C=O)S(=O)(=O)CCC1O | CC1CN(C=O)S(=O)(=O)CCC1O | true | CCC1CC(C)C(C)CCC1(C)C | O=S1(=O)CCCCCN1 | 207.251 | 46.3446 | -0.8247 | 4 | 1 | 26 | 74.68 |
C1OC2=CC1N=C1NC(OC2)=NS1 | C1=C2COC3=NSC(=NC1CO2)N3 | false | C1CC2CCC(C2)CC2CCC1C2 | C1=C2COC3=NSC(=NC1CO2)N3 | 197.219 | 49.3717 | 0.2627 | 6 | 1 | 20 | 55.21 |
CC1=C(C(=O)N(O)C=N)C(Cl)=CO1 | Cc1occ(Cl)c1C(=O)N(O)C=N | false | CCC(C)C(C)C1C(C)CCC1C | c1ccoc1 | 202.597 | 45.1947 | 1.67989 | 4 | 2 | 20 | 77.53 |
CC(C)S(=O)(=O)N(O)CC1(C)CO1 | CC(C)S(=O)(=O)N(O)CC1(C)CO1 | true | CC(C)C(C)(C)C(C)CC1(C)CC1 | C1CO1 | 209.267 | 46.9053 | 0.2047 | 4 | 1 | 28 | 70.14 |
CNC1C2NC1(C)C1=C2SC(=N)N1 | CNC1C2NC1(C)c1[nH]c(=N)sc12 | false | CCC1C2CC1(C)C1CC(C)CC21 | N=c1[nH]c2c(s1)C1CC2N1 | 196.279 | 50.6008 | 0.01677 | 4 | 4 | 25 | 63.7 |
CC(N)CN1OC(C)C(N)S1(=O)=O | CC(N)CN1OC(C)C(N)S1(=O)=O | true | CC(C)CC1CC(C)C(C)C1(C)C | O=S1(=O)CCON1 | 209.271 | 47.7976 | -1.4161 | 5 | 2 | 28 | 98.65 |
COC1=NCC(N1)(C#C)S(O)(=O)=O | C#CC1(S(=O)(=O)O)CN=C(OC)N1 | false | CCC1CCC(CC)(C(C)(C)C)C1 | C1=NCCN1 | 204.207 | 45.5593 | -1.1907 | 5 | 2 | 21 | 87.99 |
CC1=COC(=N)N1C1=CC(O)=CS1 | Cc1coc(=N)n1-c1cc(O)cs1 | false | CC1CCC(C2C(C)CCC2C)C1 | N=c1occn1-c1cccs1 | 196.231 | 48.1685 | 1.62529 | 5 | 2 | 21 | 62.15 |
NCC1COC2(CC2)ON1C(N)=S | NCC1COC2(CC2)ON1C(N)=S | true | CCC1CCC2(CC2)CC1C(C)C | C1COC2(CC2)ON1 | 203.267 | 50.4688 | -0.6888 | 4 | 2 | 26 | 73.74 |
COC1OC=CC11CC=CS1(=O)=O | COC1OC=CC12CC=CS2(=O)=O | false | CCC1CCCC12CCCC2(C)C | O=S1(=O)C=CCC12C=COC2 | 202.231 | 46.4298 | 0.5738 | 4 | 0 | 23 | 52.6 |
CC(=O)CC1=NC(C2CO2)=C(O)S1 | CC(=O)Cc1nc(C2CO2)c(O)s1 | false | CC(C)CC1CC(C)C(C2CC2)C1 | c1nc(C2CO2)cs1 | 199.231 | 46.8568 | 1.0515 | 5 | 1 | 22 | 62.72 |
CC1=NN=C(CN2CC(C2)C=C)S1 | C=CC1CN(Cc2nnc(C)s2)C1 | false | CCC1CC(CC2CCC(C)C2)C1 | c1nnc(CN2CCC2)s1 | 195.291 | 53.61 | 1.46432 | 4 | 0 | 26 | 29.02 |
CC1=NOCC2(C)C1S(=O)(=O)N2N | CC1=NOCC2(C)C1S(=O)(=O)N2N | true | CC1CCCC2(C)C(C)C(C)(C)C12 | O=S1(=O)NC2CON=CC21 | 205.239 | 46.2002 | -0.9611 | 5 | 1 | 24 | 84.99 |
ClC1=C2N(SC3=C2C(=C)OC3)N=C1 | C=C1OCc2sn3ncc(Cl)c3c21 | false | CC1CCC2CC3CCC(C)C3C12 | C=C1OCc2sn3nccc3c21 | 212.661 | 51.902 | 2.5501 | 4 | 0 | 18 | 26.53 |
CC1=CC(O)=C(OC(=O)NC=C)S1 | C=CNC(=O)Oc1sc(C)cc1O | false | CCCC(C)CC1CC(C)CC1C | c1ccsc1 | 199.231 | 50.0775 | 1.99402 | 4 | 2 | 22 | 58.56 |
CC(=O)CON=CC1=CSN=C1N | CC(=O)CON=Cc1csnc1N | false | CC(C)CCCCC1CCCC1C | c1cnsc1 | 199.235 | 50.7534 | 0.6648 | 6 | 1 | 22 | 77.57 |
CCC12CNCC1NC1=C2SN=C1 | CCC12CNCC1Nc1cnsc12 | false | CCC12CCCC1CC1CCCC12 | c1nsc2c1NC1CNCC21 | 195.291 | 54.3634 | 1.1882 | 4 | 2 | 26 | 36.95 |
CC(CCC1=C(C)SC=C1)=CC=C | C=CC=C(C)CCc1ccsc1C | false | CCCC(C)CCC1CCCC1C | c1ccsc1 | 192.327 | 61.331 | 4.12142 | 1 | 0 | 29 | 0 |
ON1C(=S)NC23COC2COC=C13 | ON1C(=S)NC23COC2COC=C13 | true | CC1CC23CCC2CCCC3C1C | S=C1NC2=COCC3OCC23N1 | 200.219 | 45.8652 | -0.4251 | 4 | 2 | 21 | 53.96 |
CN1C2=C(CS1(=O)=O)OCC=C2C | CC1=CCOC2=C1N(C)S(=O)(=O)C2 | false | CC1CCCC2CC(C)(C)C(C)C12 | O=S1(=O)CC2=C(C=CCO2)N1 | 201.247 | 48.2848 | 0.4497 | 3 | 0 | 24 | 46.61 |
CC(=C)C1C=C(C)C(C#N)S1(=O)=O | C=C(C)C1C=C(C)C(C#N)S1(=O)=O | false | CCC1C(C)CC(C(C)C)C1(C)C | O=S1(=O)CC=CC1 | 197.259 | 50.6798 | 1.19798 | 3 | 0 | 24 | 57.93 |
CCC1=C2SN=CN2N=C1CCO | CCc1c(CCO)nn2cnsc12 | false | CCCC1CC2CCCC2C1CC | c1cc2sncn2n1 | 197.263 | 51.0318 | 0.888 | 5 | 1 | 24 | 50.42 |
CC1CCCC=NN(C)S(=O)(=O)N1 | CC1CCCC=NN(C)S(=O)(=O)N1 | true | CC1CCCCCC(C)C(C)(C)C1 | O=S1(=O)NCCCCC=NN1 | 205.283 | 51.6235 | 0.3108 | 3 | 1 | 28 | 61.77 |
CC1(O)C=CCCC(N)=CS1(=O)=O | CC1(O)C=CCCC(N)=CS1(=O)=O | true | CC1CCCCC(C)(C)C(C)(C)C1 | O=S1(=O)C=CCCC=CC1 | 203.263 | 50.188 | 0.2598 | 4 | 2 | 26 | 80.39 |
NC(=O)CNC(=S)N1C=CCC1=N | N=C1CC=CN1C(=S)NCC(N)=O | false | CC(C)CCC(C)C1CCCC1C | N=C1CC=CN1 | 198.251 | 53.1178 | -0.45713 | 3 | 3 | 23 | 82.21 |
CC1C(CC2CO2)C2=NSC(C)=C12 | Cc1snc2c1C(C)C2CC1CO1 | false | CC1CCC2C(CC3CC3)C(C)C12 | c1snc2c1CC2CC1CO1 | 195.287 | 52.364 | 2.44112 | 3 | 0 | 26 | 25.42 |
CON1C=C(Cl)C(Cl)=C1OC=CC | CC=COc1c(Cl)c(Cl)cn1OC | false | CCCCC1C(CC)CC(C)C1C | c1cc[nH]c1 | 222.071 | 52.398 | 2.7657 | 3 | 0 | 22 | 23.39 |
CN=CNC(=C)CC1=NSNC1=O | C=C(Cc1ns[nH]c1=O)NC=NC | false | CCCCC(C)CC1CCCC1C | O=c1cns[nH]1 | 198.251 | 53.1304 | 0.1353 | 4 | 2 | 23 | 70.14 |
CN1SC2=C(N=CC(N)=C2Cl)C1=N | Cn1sc2c(Cl)c(N)cnc2c1=N | false | CC1CC2C(C)C(C)CCC2C1C | N=c1[nH]sc2cccnc12 | 214.681 | 53.8681 | 1.34987 | 5 | 2 | 20 | 67.69 |
OC1C(=C)C2=NC=NN=C2S1(=O)=O | C=C1c2ncnnc2S(=O)(=O)C1O | false | CC1C2CCCCC2C(C)(C)C1C | C=C1CS(=O)(=O)c2nncnc21 | 199.191 | 42.0536 | -1.0095 | 6 | 1 | 18 | 93.04 |
CC(C(C)(C=C)C=C)S(=O)(=O)C=C | C=CC(C)(C=C)C(C)S(=O)(=O)C=C | false | CCC(C)(C)C(C)C(C)(CC)CC | 200.303 | 57.0798 | 2.3115 | 2 | 0 | 29 | 34.14 | |
CNCC#CS(=O)(=O)C(=O)C=NO | CNCC#CS(=O)(=O)C(=O)C=NO | true | CCCCCC(C)(C)C(C)CCC | 204.207 | 45.908 | -1.4319 | 6 | 2 | 21 | 95.83 | |
CCC1=C(C)N(NC=O)C(S1)=NO | CCc1sc(=NO)n(NC=O)c1C | false | CCCC1C(CC)CC(CC)C1C | N=c1[nH]ccs1 | 201.251 | 49.1982 | 0.41022 | 5 | 2 | 24 | 66.62 |
CCC1=NSC2=C1CN(C)CC2N | CCc1nsc2c1CN(C)CC2N | false | CCC1CCC2C(C)CC(C)CC12 | c1nsc2c1CNCC2 | 197.307 | 54.7544 | 1.1507 | 4 | 1 | 28 | 42.15 |
OCC1(C=CNS1(=O)=O)C#CC=C | C=CC#CC1(CO)C=CNS1(=O)=O | false | CCCCC1(CC)CCCC1(C)C | O=S1(=O)CC=CN1 | 199.231 | 48.9853 | -0.6464 | 3 | 2 | 22 | 66.4 |
CC(=N)NS(=O)(=O)C(=O)C1COC1 | CC(=N)NS(=O)(=O)C(=O)C1COC1 | true | CC(C)CC(C)(C)C(C)C1CCC1 | C1COC1 | 206.223 | 44.7722 | -0.92403 | 5 | 2 | 23 | 96.32 |
CN1C=C(N=N1)C1=CS(=O)(=O)C=N1 | Cn1cc(C2=CS(=O)(=O)C=N2)nn1 | false | CC1CCC(C2CCC(C)(C)C2)C1 | O=S1(=O)C=NC(c2c[nH]nn2)=C1 | 198.207 | 46.3918 | -0.4298 | 6 | 0 | 19 | 77.21 |
ON=CC1C(C=C)C(C#C)S1(=O)=O | C#CC1C(C=C)C(C=NO)S1(=O)=O | false | CCCC1C(CC)C(CC)C1(C)C | O=S1(=O)CCC1 | 199.231 | 49.2943 | 0.0474 | 4 | 1 | 22 | 66.73 |
CCS(=O)(=O)CN=CN(C)C(N)=O | CCS(=O)(=O)CN=CN(C)C(N)=O | true | CCC(C)(C)CCCC(C)C(C)C | 207.255 | 50.1662 | -0.5826 | 4 | 1 | 26 | 92.83 | |
CC1=C2COC=CC2CS(=O)(=O)N1 | CC1=C2COC=CC2CS(=O)(=O)N1 | true | CC1CC(C)(C)CC2CCCCC12 | O=S1(=O)CC2C=COCC2=CN1 | 201.247 | 48.2045 | 0.3535 | 3 | 1 | 24 | 55.4 |
CC#CC1=NC(CC(O)C=C)=NS1 | C=CC(O)Cc1nsc(C#CC)n1 | false | CCCC1CCC(CC(C)CC)C1 | c1ncsn1 | 194.259 | 52.3688 | 0.9989 | 4 | 1 | 23 | 46.01 |
ClC1=C(NC2C=CNC2=O)OC=C1 | O=C1NC=CC1Nc1occc1Cl | false | CC1CCCC1CC1CCCC1C | O=C1NC=CC1Nc1ccco1 | 198.609 | 48.4114 | 1.357 | 3 | 2 | 20 | 54.27 |
CCN=C1SC(O)=C2COC(=O)N12 | CCN=c1sc(O)c2n1C(=O)OC2 | false | CCCC1CC(C)C2CCC(C)C12 | N=c1scc2n1C(=O)OC2 | 200.219 | 45.6608 | 0.6741 | 6 | 1 | 21 | 63.82 |
OC1CCC(C#C)C(C=C)S1(=O)=O | C#CC1CCC(O)S(=O)(=O)C1C=C | false | CCC1CCC(C)C(C)(C)C1CC | O=S1(=O)CCCCC1 | 200.259 | 50.4686 | 0.3174 | 3 | 1 | 25 | 54.37 |
NC1CN(C(=C)C=C)C(=S)NC1=C | C=CC(=C)N1CC(N)C(=C)NC1=S | false | CCC(C)C1CC(C)C(C)CC1C | C=C1CCNC(=S)N1 | 195.291 | 58.8921 | 0.7172 | 2 | 2 | 26 | 41.29 |
CN1N=C(N)SC1=NC1CCC1=O | Cn1nc(N)sc1=NC1CCC1=O | false | CC1CC(C)C(CC2CCC2C)C1 | O=C1CCC1N=c1[nH]ncs1 | 198.251 | 49.0894 | -0.304 | 6 | 1 | 23 | 73.27 |
CCC(C)(C=O)C1=NC(C)=C(C)S1 | CCC(C)(C=O)c1nc(C)c(C)s1 | false | CCC(C)(CC)C1CC(C)C(C)C1 | c1cscn1 | 197.303 | 55.295 | 2.62654 | 3 | 0 | 28 | 29.96 |
C=C(C1=NNCC1)S(=O)(=O)CC#C | C#CCS(=O)(=O)C(=C)C1=NNCC1 | false | CCCC(C)(C)C(C)C1CCCC1 | C1=NNCC1 | 198.247 | 51.8145 | -0.1026 | 4 | 1 | 23 | 58.53 |
OC1C2CNC(C1=C)S(=O)(=O)NC2 | C=C1C(O)C2CNC1S(=O)(=O)NC2 | false | CC1C2CCC(C1C)C(C)(C)CC2 | C=C1CC2CNC1S(=O)(=O)NC2 | 204.251 | 47.35 | -1.618 | 4 | 3 | 25 | 78.43 |
CC1CC(C)(C1)S(=O)(=O)N(C)N=C | C=NN(C)S(=O)(=O)C1(C)CC(C)C1 | false | CCC(C)C(C)(C)C1(C)CC(C)C1 | C1CCC1 | 204.295 | 53.0348 | 1.0522 | 3 | 0 | 29 | 49.74 |
CC(=CCC1=CN=C(N)S1)C(O)=O | CC(=CCc1cnc(N)s1)C(=O)O | false | CC1CCC(CCC(C)C(C)C)C1 | c1cscn1 | 198.247 | 51.6232 | 1.2987 | 4 | 2 | 23 | 76.21 |
CN1SC=C2NNC(=O)C=CN=C12 | Cn1scc2[nH][nH]c(=O)ccnc1-2 | false | CC1CCCC2C(C)CCC2CC1 | O=c1ccnc2[nH]scc-2[nH][nH]1 | 196.235 | 50.3064 | 0.7272 | 4 | 2 | 21 | 66.47 |
OCC#CC1=NN=CNC(=S)NC1 | OCC#CC1=NN=CNC(=S)NC1 | true | CCCCC1CCCCC(C)CC1 | S=C1NC=NN=CCN1 | 196.235 | 54.5252 | -1.1559 | 4 | 3 | 21 | 69.01 |
NCCN1C2=NSC=C2CNC1=O | NCCN1C(=O)NCc2csnc21 | false | CCCC1C(C)CCC2CCCC21 | O=C1NCc2csnc2N1 | 198.251 | 50.7501 | 0.1314 | 4 | 2 | 23 | 71.25 |
S=C1NC2CC2N(CC#N)C(=S)N1 | N#CCN1C(=S)NC(=S)NC2CC21 | false | CCCC1C(C)CC(C)CC2CC21 | S=C1NC(=S)NC2CC2N1 | 212.303 | 55.9794 | -0.28452 | 3 | 2 | 21 | 51.09 |
CC(=C)C=COC1=CCOS1(=O)=O | C=C(C)C=COC1=CCOS1(=O)=O | false | CC(C)CCCC1CCCC1(C)C | O=S1(=O)C=CCO1 | 202.231 | 47.9938 | 1.2942 | 4 | 0 | 23 | 52.6 |
CC(OC=C)=CC1=CC(O)=C(C)S1 | C=COC(C)=Cc1cc(O)c(C)s1 | false | CCCC(C)CC1CC(C)C(C)C1 | c1ccsc1 | 196.271 | 55.6538 | 3.28302 | 3 | 1 | 25 | 29.46 |
NCC1=CC2NS(=O)(=O)C1C1OC21 | NCC1=CC2NS(=O)(=O)C1C1OC21 | true | CCC1CC2CC(C)(C)C1C1CC21 | O=S1(=O)NC2C=CC1C1OC21 | 202.235 | 45.4299 | -1.6773 | 4 | 2 | 23 | 84.72 |
CC(N)C(CS(N)(=O)=O)C(C)=NO | CC(=NO)C(CS(N)(=O)=O)C(C)N | false | CCC(C)C(CC(C)(C)C)C(C)C | 209.271 | 50.0091 | -0.9116 | 5 | 3 | 28 | 118.77 | |
CC(C)=C1CNNS(=O)(=O)C1=CN | CC(C)=C1CNNS(=O)(=O)C1=CN | true | CCC1C(C(C)C)CCCC1(C)C | C=C1CNNS(=O)(=O)C1=C | 203.267 | 50.7026 | -0.4395 | 4 | 3 | 26 | 84.22 |
CNC1=NC(CCC=C(C)C)=NS1 | CNc1nc(CCC=C(C)C)ns1 | false | CCC1CCC(CCCC(C)C)C1 | c1ncsn1 | 197.307 | 57.2077 | 2.4786 | 4 | 1 | 28 | 37.81 |
O=S1(=O)C2NC2CC2CN3CC2C13 | O=S1(=O)C2NC2CC2CN3CC2C31 | false | CC1(C)C2CC2CC2CC3CC2C31 | O=S1(=O)C2NC2CC2CN3CC2C31 | 200.263 | 46.5895 | -1.0095 | 4 | 1 | 25 | 59.32 |
CC1C=CC(=C)C11CNS(=O)(=O)O1 | C=C1C=CC(C)C12CNS(=O)(=O)O2 | false | CC1CCC(C)C12CCC(C)(C)C2 | C=C1C=CCC12CNS(=O)(=O)O2 | 201.247 | 48.1825 | 0.3519 | 3 | 1 | 24 | 55.4 |
O=CNC1=CSC(=N1)C#CC1CN1 | O=CNc1csc(C#CC2CN2)n1 | false | CCCC1CCC(CCC2CC2)C1 | C(#CC1CN1)c1nccs1 | 193.231 | 50.4694 | 0.0347 | 4 | 2 | 20 | 63.93 |
CC1OC2C3CC(C1C3O)S2(=O)=O | CC1OC2C3CC(C1C3O)S2(=O)=O | true | CC1CC2C3CC(C1C3C)C2(C)C | O=S1(=O)C2CC3CC2COC31 | 204.247 | 44.6466 | -0.4748 | 4 | 1 | 25 | 63.6 |
CN=C(NC(N)=S)C1(C)NCC1=O | CN=C(NC(N)=S)C1(C)NCC1=O | true | CCC(CC(C)C)C1(C)CCC1C | O=C1CNC1 | 200.267 | 54.6948 | -1.2211 | 4 | 3 | 25 | 79.51 |
NNS(=O)(=O)C1CCC=COCO1 | NNS(=O)(=O)C1CCC=COCO1 | true | CCC(C)(C)C1CCCCCCC1 | C1=COCOCCC1 | 208.239 | 45.4419 | -0.5962 | 5 | 2 | 25 | 90.65 |
CN1C=C(Cl)C2=C1N(O)C=NC2=N | Cn1cc(Cl)c2c(=N)ncn(O)c21 | false | CC1CCC(C)C2C(C)CC(C)C12 | N=c1nc[nH]c2[nH]ccc12 | 198.613 | 46.7532 | 0.74497 | 5 | 2 | 20 | 66.83 |
CN=C1C=NSN1C(=O)C=C(C)C | CN=c1cnsn1C(=O)C=C(C)C | false | CCC1CCCC1C(C)CC(C)C | N=c1cns[nH]1 | 197.263 | 51.6485 | 1.0815 | 5 | 0 | 24 | 47.25 |
NN(C(=C)CO)S(=O)(=O)C1CCO1 | C=C(CO)N(N)S(=O)(=O)C1CCO1 | false | CCC(C)C(C)C(C)(C)C1CCC1 | C1COC1 | 208.239 | 45.529 | -1.2557 | 5 | 2 | 25 | 92.86 |
CNC1=C(C)SN=C1CC(=O)C=O | CNc1c(CC(=O)C=O)nsc1C | false | CCC(C)CC1CCC(C)C1CC | c1cnsc1 | 198.247 | 51.1727 | 0.80372 | 5 | 1 | 23 | 59.06 |
O=C(CC=CC1=CSC=N1)C1CN1 | O=C(CC=Cc1cscn1)C1CN1 | false | CC(CCCC1CCCC1)C1CC1 | O=C(CC=Cc1cscn1)C1CN1 | 194.259 | 52.5627 | 1.0873 | 4 | 1 | 23 | 51.9 |
CC1=NSC(O1)=NOC1(C)COC1 | Cc1nsc(=NOC2(C)COC2)o1 | false | CC1CCC(CCC2(C)CCC2)C1 | c1nsc(=NOC2COC2)o1 | 202.235 | 44.989 | 0.66572 | 6 | 0 | 23 | 56.85 |
NC1=CSN=C1OCC1CC=CC1 | Nc1csnc1OCC1CC=CC1 | false | CC1CCCC1CCC1CCCC1 | C1=CCC(COc2ccsn2)C1 | 196.275 | 53.8854 | 2.0703 | 4 | 1 | 25 | 48.14 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.